Receptor
PDB id Resolution Class Description Source Keywords
3JQD 1.6 Å EC: 1.5.1.33 CRYSTAL STRUCTURE OF PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPA BRUCEI IN TERNARY COMPLEX WITH COFACTOR (NADP+) AND INHIBITA MINO-4-OXO-6-PHENYL-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINCA RBONITRILE (DX7) TRYPANOSOMA BRUCEI PTERIDINE REDUCTASE PTR1 TRYPANOSOMA BRUCEI SHORT CHAIN DEHYDROGENASE INHIBITOR OXIDOREDUCTASE
Ref.: STRUCTURE-BASED DESIGN OF PTERIDINE REDUCTASE INHIB TARGETING AFRICAN SLEEPING SICKNESS AND THE LEISHMA J.MED.CHEM. V. 53 221 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:271;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
DX7 A:270;
B:270;
C:270;
D:270;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 0.71 uM
251.243 C13 H9 N5 O c1ccc...
NAP A:269;
B:269;
C:269;
D:269;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2VZ0 1.9 Å EC: 1.5.1.33 PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPANOSOMA BRUCEI IN COMPLEX WITH NADP AND DDD00066641 TRYPANOSOMA BRUCEI BRUCEI OXIDOREDUCTASE SHORT-CHAIN DEHYDROGENASE/REDUCTASE TRYPANOSOMATIDS PTERIDINE REDUCTASE
Ref.: DEVELOPMENT AND VALIDATION OF A CYTOCHROME C COUPLE FOR PTERIDINE REDUCTASE 1 AND DIHYDROFOLATE REDUCTA ANAL.BIOCHEM. V. 396 194 2010
Members (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4CLX Ki = 1.2 uM Q0K C13 H12 N4 O Cc1ccc(cc1....
2 4CM1 Ki = 0.32 uM IQW C13 H13 N5 Cc1ccc(cc1....
3 4CM7 Ki = 0.26 uM H0V C14 H15 N5 c1ccc(cc1)....
4 3JQ6 Ki = 3.3 uM DX1 C12 H18 N6 CC(C)c1c(n....
5 4CMB Ki = 0.56 uM UEN C18 H20 F N5 c1cc(ccc1c....
6 4CMG Ki = 0.58 uM UHX C19 H16 F N5 O COc1ccc(cc....
7 2X9N Ki > 0.035 mM AX3 C6 H10 N6 C1CC1Nc2nc....
8 4CMC Ki = 0.2 uM VS8 C24 H25 N5 c1ccc(cc1)....
9 4CLH Ki = 8.6 uM W8G C10 H13 N5 S c1c[nH]c2c....
10 5JCX ic50 ~ 60 uM CC6 C15 H10 O6 c1ccc(c(c1....
11 4CMA Ki = 0.59 uM M2N C18 H15 N5 c1ccc(cc1)....
12 2VZ0 Ki = 9.8 nM D64 C15 H14 N4 Cc1ccc(cc1....
13 3MCV Ki = 70 nM MCV C16 H18 N4 O2 S COc1ccc(c(....
14 2WD8 Kd = 10.6 uM VGF C20 H15 Cl2 N3 c1ccc(cc1)....
15 3GN1 Ki = 288 uM AX7 C7 H7 N3 c1ccc2c(c1....
16 4CM6 Ki = 0.137 uM AOB C15 H11 N5 O c1ccc(cc1)....
17 4CLE Ki = 4.2 uM JR2 C10 H13 N5 c1c[nH]c2c....
18 4CM5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
19 3GN2 Ki = 0.4 uM AX8 C14 H11 Cl2 N3 c1ccc2c(c1....
20 4CMJ Ki = 0.135 uM UIH C18 H14 Br N5 c1ccc(cc1)....
21 2X9G Ki ~ 30 nM LYA C20 H21 N5 O6 c1cc(ccc1C....
22 2C7V Ki = 152 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
23 3JQE Ki = 0.36 uM DX8 C14 H11 N5 O2 COc1ccc(cc....
24 2X9V Ki ~ 70 nM TMQ C19 H24 N5 O3 Cc1c(ccc2c....
25 4CM3 Ki = 0.4 uM KP2 C12 H11 N5 c1ccc(cc1)....
26 4CMK Ki = 0.95 uM FQW C20 H18 N4 O c1ccc(cc1)....
27 4CLD Ki = 8.8 uM JUO C11 H12 N6 S c1c(c2c([n....
28 4CL8 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
29 3JQC Ki = 3.9 uM JU2 C7 H4 Br N5 O C(#N)c1c2c....
30 3JQD Ki = 0.71 uM DX7 C13 H9 N5 O c1ccc(cc1)....
70% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4CLX Ki = 1.2 uM Q0K C13 H12 N4 O Cc1ccc(cc1....
2 4CM1 Ki = 0.32 uM IQW C13 H13 N5 Cc1ccc(cc1....
3 4CM7 Ki = 0.26 uM H0V C14 H15 N5 c1ccc(cc1)....
4 3JQ6 Ki = 3.3 uM DX1 C12 H18 N6 CC(C)c1c(n....
5 4CMB Ki = 0.56 uM UEN C18 H20 F N5 c1cc(ccc1c....
6 4CMG Ki = 0.58 uM UHX C19 H16 F N5 O COc1ccc(cc....
7 2X9N Ki > 0.035 mM AX3 C6 H10 N6 C1CC1Nc2nc....
8 4CMC Ki = 0.2 uM VS8 C24 H25 N5 c1ccc(cc1)....
9 4CLH Ki = 8.6 uM W8G C10 H13 N5 S c1c[nH]c2c....
10 5JCX ic50 ~ 60 uM CC6 C15 H10 O6 c1ccc(c(c1....
11 4CMA Ki = 0.59 uM M2N C18 H15 N5 c1ccc(cc1)....
12 2VZ0 Ki = 9.8 nM D64 C15 H14 N4 Cc1ccc(cc1....
13 3MCV Ki = 70 nM MCV C16 H18 N4 O2 S COc1ccc(c(....
14 2WD8 Kd = 10.6 uM VGF C20 H15 Cl2 N3 c1ccc(cc1)....
15 3GN1 Ki = 288 uM AX7 C7 H7 N3 c1ccc2c(c1....
16 4CM6 Ki = 0.137 uM AOB C15 H11 N5 O c1ccc(cc1)....
17 4CLE Ki = 4.2 uM JR2 C10 H13 N5 c1c[nH]c2c....
18 4CM5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
19 3GN2 Ki = 0.4 uM AX8 C14 H11 Cl2 N3 c1ccc2c(c1....
20 4CMJ Ki = 0.135 uM UIH C18 H14 Br N5 c1ccc(cc1)....
21 2X9G Ki ~ 30 nM LYA C20 H21 N5 O6 c1cc(ccc1C....
22 2C7V Ki = 152 nM MTX C20 H22 N8 O5 CN(Cc1cnc2....
23 3JQE Ki = 0.36 uM DX8 C14 H11 N5 O2 COc1ccc(cc....
24 2X9V Ki ~ 70 nM TMQ C19 H24 N5 O3 Cc1c(ccc2c....
25 4CM3 Ki = 0.4 uM KP2 C12 H11 N5 c1ccc(cc1)....
26 4CMK Ki = 0.95 uM FQW C20 H18 N4 O c1ccc(cc1)....
27 4CLD Ki = 8.8 uM JUO C11 H12 N6 S c1c(c2c([n....
28 4CL8 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
29 3JQC Ki = 3.9 uM JU2 C7 H4 Br N5 O C(#N)c1c2c....
30 3JQD Ki = 0.71 uM DX7 C13 H9 N5 O c1ccc(cc1)....
31 1MXH - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
32 1MXF - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
50% Homology Family (169)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3PJD ic50 = 380 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
2 1QSG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 1DFG - NAD NDT n/a n/a
4 1I30 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1DFH - NAD TDB n/a n/a
6 1QG6 Kd = 22 pM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
7 4CV2 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
8 4D46 - J47 C13 H7 Br Cl N O2 c1cc(c(cc1....
9 1C14 ic50 = 120 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
10 1LXC ic50 = 0.37 uM AYM C19 H20 N4 O Cn1c2ccccc....
11 1MFP ic50 = 0.07 uM IDN C22 H22 N4 O2 Cn1cc(c2c1....
12 4CV3 Ki = 7 nM VT4 C19 H25 N O2 CCCCCCC1=C....
13 1DFI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 1D8A - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
15 3PJE ic50 = 470 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
16 1LX6 - ZAM C22 H26 N4 O2 CC(=O)N(C)....
17 3PJF ic50 = 68500 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
18 1E3S - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
19 2VZ0 Ki = 9.8 nM D64 C15 H14 N4 Cc1ccc(cc1....
20 3MCV Ki = 70 nM MCV C16 H18 N4 O2 S COc1ccc(c(....
21 3JQD Ki = 0.71 uM DX7 C13 H9 N5 O c1ccc(cc1)....
22 4BNK Ki = 1.42 nM FPL C12 H9 F O2 c1ccc(cc1)....
23 4ALI - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
24 4CV0 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
25 4D41 Ki = 0.05 nM JA1 C18 H21 N O4 CCCCCCc1cc....
26 4BNG Ki = 0.04 nM 5PP C17 H20 O2 CCCCCc1ccc....
27 4BNL Ki = 110 pM W1G C15 H14 O2 C=CCc1ccc(....
28 4D45 Ki = 0.17 nM J47 C13 H7 Br Cl N O2 c1cc(c(cc1....
29 4BNM - TCU C19 H24 O2 CCCCCCc1cc....
30 4ALK - GLU C5 H9 N O4 C(CC(=O)O)....
31 3GR6 Kd = 18.6 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
32 4BNH Ki = 10 pM 6PN C18 H22 O2 CCCCCCc1cc....
33 4BNI Ki = 120 pM P1F C18 H23 N O2 CCCCCCc1cc....
34 4BNN Ki = 120 pM JUS C19 H21 N O2 CCCCCCc1cc....
35 4CV1 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
36 4BNJ Ki = 380 pM MJ5 C13 H12 O2 Cc1ccc(c(c....
37 4FS3 Ki = 12.8 nM 0WE C22 H23 N3 O3 Cc1c2ccccc....
38 4D44 Ki = 0.35 nM JA3 C13 H11 F2 N O2 CCc1cc(c(c....
39 4D43 Ki = 0.75 nM 9W7 C14 H11 Cl F N O4 CCc1cc(c(c....
40 4ALJ - GLU C5 H9 N O4 C(CC(=O)O)....
41 4BNF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
42 4D42 Ki = 0.01 nM W0I C18 H21 F O2 CCCCCCc1cc....
43 1W4Z - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
44 5CPB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
45 5MTR Ki = 350 nM XT0 C21 H20 N4 O2 c1ccc(c(c1....
46 4BGI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 4OHU Ki = 0.2 nM 2TK C18 H21 Br O2 CCCCCCc1cc....
48 4OIM Ki = 2.14 nM JUS C19 H21 N O2 CCCCCCc1cc....
49 2IDZ Kd < 0.4 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
50 2AQH Kd = 14.9 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
51 4BII - PYW C27 H32 N4 O8 CC/C(=C1/C....
52 3FNG ic50 = 110 nM JPL C19 H20 Cl2 O2 c1cc(c(cc1....
53 2H9I - EAD C29 H36 N8 O15 P2 CCc1cc(ccn....
54 1ENY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
55 2NSD ic50 = 5.16 uM 4PI C20 H23 N O Cc1ccc(cc1....
56 2X23 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
57 5G0U ic50 = 0.297 uM 9CV C30 H31 F N6 O2 CNC(=O)c1c....
58 4TRN - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
59 2X22 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
60 4DQU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
61 2IE0 - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
62 4U0J ic50 = 10.66 uM 566 C17 H22 N2 O2 c1ccc(cc1)....
63 4COD ic50 = 34 nM KV1 C23 H27 N5 O4 CCc1cc(n(n....
64 5COQ Ki = 427.5 nM TCU C19 H24 O2 CCCCCCc1cc....
65 2AQ8 Kd = 2.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
66 4TZK ic50 = 0.39 uM 641 C17 H20 Cl2 N2 O2 c1c(cc(cc1....
67 4QXM ic50 = 0.05 uM 713 C20 H19 Cl F N3 O Cc1cc(n(n1....
68 4BGE - PYW C27 H32 N4 O8 CC/C(=C1/C....
69 2PR2 Ki = 130 nM DG1 C27 H33 N8 O18 P3 c1cnccc1C(....
70 2NTJ Ki = 2 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
71 5G0W ic50 = 16.3 uM 9NU C32 H40 N6 O5 C[C@H]([C@....
72 5MTP Ki = 610 nM 53K C22 H19 N3 O2 Cc1ccccc1O....
73 4TRJ ic50 = 0.89 uM 665 C17 H21 Br N2 O2 c1cc(cc(c1....
74 3FNF ic50 = 51 nM JPM C19 H14 Cl2 O2 c1ccc(cc1)....
75 4BQR ic50 = 0.2 uM IBH C16 H14 F2 N4 O2 S2 Cc1csc(n1)....
76 4BQP Kd = 13.7 nM VMY C18 H16 F2 N6 O S2 Cc1csc(n1)....
77 4OXK Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
78 5UGU Ki = 370 nM XTV C19 H16 N4 O2 c1ccc(c(c1....
79 4OYR Ki = 0.96 nM 1US C18 H21 Cl O2 CCCCCCc1cc....
80 4DTI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
81 3OF2 Kd = 4.7 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
82 3OEY Kd = 3.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
83 2AQI Kd = 32 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
84 5G0S ic50 = 0.065 uM EEH C33 H40 N4 O4 S Cc1c2ccccc....
85 2NV6 ic50 = 323 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
86 4U0K ic50 = 0.97 uM 744 C18 H23 Cl N2 O2 Cc1ccc(cc1....
87 4DRE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
88 4TRO Ki = 0.75 nM NAD ZID n/a n/a
89 2AQK Kd = 23 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
90 5G0V ic50 = 5.917 uM JDD C24 H28 N6 O2 CNC(=O)CN(....
91 5G0T ic50 = 0.057 uM S72 C29 H35 F N6 O3 Cc1c(nnn1C....
92 2NTV Ki = 11 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
93 4OXY Ki = 129 nM 1TN C18 H21 N O4 CCCCCCc1cc....
94 2IEB - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
95 3FNE ic50 = 29 nM 8PC C18 H13 Cl2 N O2 c1ccnc(c1)....
96 2B35 Ki = 0.22 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
97 4TZT ic50 = 23.12 uM 468 C18 H23 Cl N2 O2 Cc1c(cccc1....
98 4OXN Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
99 5CP8 Ki = 1570.6 nM TCU C19 H24 O2 CCCCCCc1cc....
100 3OEW Kd = 1.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
101 1D7O - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
102 1CWU - NAD TDB n/a n/a
103 1ENO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
104 4N5M - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
105 4BO0 ic50 = 0.2 uM FXE C17 H18 N4 O3 Cn1c2cccc(....
106 4BNZ ic50 = 0.26 uM 8M5 C16 H14 N2 O Cn1cc(c2c1....
107 4BKU - 1S5 C19 H26 N2 O2 CCCCCCC1=C....
108 5I8W Ki = 55 nM 69H C19 H23 F O2 CCCCCCc1cc....
109 5I9M Ki = 55 nM 69K C14 H14 F N O2 CCc1cc(c(c....
110 5I8Z Ki = 158 nM JA1 C18 H21 N O4 CCCCCCc1cc....
111 5I7S Ki = 32 nM E9P C14 H14 O2 CCc1ccc(c(....
112 5I9L Ki = 153 nM 9W7 C14 H11 Cl F N O4 CCc1cc(c(c....
113 2AE2 - PTO C8 H15 N O CN1[C@H]2C....
114 2WYV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
115 2WYW - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
116 1NFQ - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
117 3SJ7 Kd = 53.93 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
118 1X1T - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
119 2ZTV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
120 1ZEM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
121 3LT4 Ki = 0.1 uM FB4 C12 H9 Cl2 N O2 c1cc(c(cc1....
122 3AM4 ic50 = 97 nM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
123 2O2Y Ki = 0.4 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
124 1VRW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
125 4IGE ic50 = 0.25 uM CHJ C16 H11 Cl O4 CC1=CC(=O)....
126 2OL4 ic50 = 440 nM JPN C21 H18 Cl2 O2 c1ccc(cc1)....
127 3LT0 Ki = 0.18 uM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
128 3AM5 Ki = 38 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
129 4IGF ic50 = 6 uM CHV C15 H9 Cl O5 c1cc2c(cc1....
130 1ZK1 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
131 4JP3 - CIT C6 H8 O7 C(C(=O)O)C....
132 2WSB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
133 5CG1 - NAD BBN n/a n/a
134 5CG2 - NAD CJ3 n/a n/a
135 2Q2V - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
136 2Q2Q - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
137 3NUG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
138 1G0O Ki = 14 nM PYQ C11 H11 N O c1cc2c3c(c....
139 4ITU - 1HS C5 H12 O4 S2 C[C@@H](CS....
140 4RF2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
141 1GCO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
142 5T2U - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
143 4NBU - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
144 4KWH - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
145 4OSO - 2V4 C19 H14 O6 C[C@]1(Cc2....
146 5L4N ic50 = 57 uM 6QT C15 H12 O4 c1cc(cc(c1....
147 2EWM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
148 3AI3 - SOE C6 H12 O6 C1[C@@H]([....
149 3AI2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
150 4CR6 - MAN C6 H12 O6 C([C@@H]1[....
151 4ZA2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
152 3OIG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
153 1AHH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
154 3VDQ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
155 5B4V - DXX C4 H6 O4 CC(C(=O)O)....
156 5B4U - MLA C3 H4 O4 C(C(=O)O)C....
157 5FF9 ic50 = 5230 uM AEF C8 H11 N O c1cc(ccc1C....
158 4O1M - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
159 2DTE - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
160 3OID - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
161 2PD4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
162 2PD3 - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
163 1EDO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
164 2QIO ic50 = 3.6 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
165 3OJF ic50 = 0.06 uM IMJ C23 H24 N4 O2 Cc1c(c2ccc....
166 4Q9N ic50 = 0.95 uM 0WE C22 H23 N3 O3 Cc1c2ccccc....
167 5THQ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
168 3QWF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
169 3AFN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DX7; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 DX7 1 1
2 DX8 0.714286 0.87037
3 AX1 0.591549 0.810345
4 YGL 0.553846 0.978723
5 AOB 0.506849 0.958333
6 JU2 0.492063 0.846154
7 FQW 0.486486 0.901961
8 M4V 0.479452 0.901961
9 PQ0 0.409091 0.914894
Ligand no: 2; Ligand: NAP; Similar ligands found: 127
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NAD IBO 0.688 0.921053
10 NHD 0.68254 0.958904
11 NJP 0.661417 0.972973
12 NAJ PYZ 0.659091 0.898734
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 NXX 0.619048 0.959459
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 AMP NAD 0.571429 0.933333
23 NAJ 0.567164 0.986111
24 A2R 0.563025 0.932432
25 NDC 0.561644 0.922078
26 NA7 0.552846 0.907895
27 ODP 0.551471 0.935065
28 A2P 0.539823 0.930556
29 8ID 0.537313 0.910256
30 NAD BBN 0.525974 0.865854
31 NPW 0.525547 0.8875
32 CNA 0.521739 0.959459
33 NZQ 0.521739 0.910256
34 NAD CJ3 0.519231 0.835294
35 NDP 0.514493 0.922078
36 PO4 PO4 A A A A PO4 0.503937 0.930556
37 DG1 0.503401 0.922078
38 1DG 0.503401 0.922078
39 NAD TDB 0.5 0.696078
40 TXP 0.5 0.922078
41 NMN AMP PO4 0.492958 0.921053
42 XNP 0.492958 0.875
43 25L 0.492308 0.958904
44 25A 0.492063 0.972222
45 NAD NDT 0.490909 0.747368
46 NMN 0.486726 0.888889
47 NGD 0.485714 0.935065
48 2AM 0.477876 0.891892
49 ADP 0.458333 0.945205
50 PAP 0.451613 0.931507
51 ADP MG 0.45082 0.906667
52 BEF ADP 0.447154 0.883117
53 ADP BEF 0.447154 0.883117
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 ADP PO3 0.44 0.944444
57 SAP 0.44 0.896104
58 AGS 0.44 0.896104
59 M33 0.439024 0.906667
60 AR6 AR6 0.438849 0.945205
61 BA3 0.438017 0.945205
62 ATP MG 0.436508 0.906667
63 ADP BMA 0.43609 0.92
64 OAD 0.43609 0.92
65 ATP 0.435484 0.945205
66 OOB 0.435115 0.958904
67 B4P 0.434426 0.945205
68 AP5 0.434426 0.945205
69 GAP 0.433071 0.92
70 0WD 0.432432 0.922078
71 5FA 0.432 0.945205
72 2A5 0.432 0.87013
73 AQP 0.432 0.945205
74 00A 0.428571 0.909091
75 CA0 0.427419 0.92
76 ALF ADP 0.426357 0.871795
77 ADP ALF 0.426357 0.871795
78 ACP 0.424 0.92
79 NAJ PZO 0.423841 0.897436
80 9SN 0.423358 0.897436
81 VO4 ADP 0.423077 0.932432
82 ANP MG 0.423077 0.896104
83 ADP VO4 0.423077 0.932432
84 WAQ 0.422222 0.884615
85 ACQ 0.421875 0.92
86 V3L 0.421875 0.945205
87 ADQ 0.421053 0.92
88 AR6 0.420635 0.918919
89 APR 0.420635 0.918919
90 ATP A A A 0.42029 0.958333
91 CO7 0.419753 0.786517
92 1ZZ 0.419118 0.841463
93 3OD 0.419118 0.92
94 DLL 0.41791 0.958904
95 AD9 0.417323 0.92
96 NAX 0.416667 0.875
97 OVE 0.416667 0.857143
98 MYR AMP 0.416058 0.841463
99 AV2 0.415385 0.868421
100 A3P 0.414634 0.944444
101 NNR 0.414414 0.72973
102 ALF ADP 3PG 0.413793 0.8625
103 OMR 0.413793 0.831325
104 LA8 ALF 3PG 0.413793 0.8625
105 ANP 0.410853 0.92
106 A1R 0.410448 0.860759
107 ABM 0.409836 0.893333
108 AMP 0.408333 0.944444
109 A 0.408333 0.944444
110 SON 0.408 0.933333
111 PPS 0.407692 0.829268
112 5AL 0.407692 0.932432
113 TYR AMP 0.407143 0.933333
114 NAI 0.406897 0.909091
115 7D3 0.406504 0.857143
116 DAL AMP 0.406015 0.932432
117 ADX 0.404762 0.829268
118 ATF 0.40458 0.907895
119 3UK 0.404412 0.945946
120 AMP DBH 0.404255 0.894737
121 139 0.402685 0.875
122 AMP MG 0.401639 0.893333
123 50T 0.401575 0.906667
124 SRP 0.401515 0.907895
125 A A 0.40146 0.972222
126 FA5 0.4 0.933333
127 3AM 0.4 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2VZ0; Ligand: D64; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2vz0.bio1) has 50 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2VZ0; Ligand: D64; Similar sites found: 253
This union binding pocket(no: 2) in the query (biounit: 2vz0.bio1) has 85 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5T9F TYR 0.009083 0.40382 None
2 5T9F NAP 0.01035 0.40342 None
3 4BWL MN9 0.01889 0.45654 1.1194
4 5E8J SAH 0.04525 0.41754 1.49254
5 5D4V SAH 0.03891 0.40495 1.49254
6 5ULP KB1 0.03381 0.40332 1.49254
7 1NYT NAP 0.03364 0.40125 1.49254
8 4PIV NDP 0.000003333 0.55975 1.86567
9 4PIV 2W4 0.01582 0.43539 1.86567
10 2G5C NAD 0.007106 0.42232 1.86567
11 5F5N NAD 0.0002481 0.49443 2.23881
12 2YVJ NAI 0.01146 0.43934 2.23881
13 5JE8 NAD 0.005065 0.43873 2.23881
14 1KYZ SAH 0.01369 0.43862 2.23881
15 3I6I NDP 0.003862 0.41625 2.23881
16 3WQQ NDP 0.003266 0.41331 2.23881
17 3WQQ IB3 0.003266 0.41331 2.23881
18 3A4T SFG 0.02798 0.41187 2.23881
19 2QRK AMP 0.005509 0.41035 2.23881
20 1JQ3 AAT 0.01185 0.4067 2.23881
21 4YCA NDP 0.02488 0.40509 2.23881
22 4XQC NAD 0.004573 0.40449 2.23881
23 1XA4 COA 0.03633 0.40408 2.23881
24 3VYW SAM 0.04815 0.40277 2.23881
25 4XQC 13D 0.005169 0.40093 2.23881
26 3ORF NAD 0.00001194 0.54452 2.39044
27 2XVM SAH 0.04736 0.41646 2.51256
28 3MJE NDP 0.0000003194 0.60737 2.61194
29 2FR1 NDP 0.0000008582 0.57996 2.61194
30 1ORR NAD 0.000001694 0.56355 2.61194
31 2F1K NAP 0.002702 0.44823 2.61194
32 5CAE COA 0.00607 0.43788 2.61194
33 1HYH NAD 0.003033 0.43562 2.61194
34 3GCZ SAM 0.01933 0.42788 2.61194
35 1U1I NAD 0.003374 0.42679 2.61194
36 3B20 NAD 0.01921 0.41475 2.61194
37 1ZMD NAI 0.01832 0.41334 2.61194
38 4D79 ATP 0.03862 0.41261 2.61194
39 5CAE SIN 0.009397 0.41083 2.61194
40 1E3I CXF 0.007025 0.41003 2.61194
41 1GQ2 NAP 0.01654 0.40869 2.61194
42 4TTB FMN 0.03886 0.41521 2.64151
43 5E5U MLI 0.03804 0.42656 2.65152
44 2EV9 SKM 0.01266 0.40749 2.6616
45 2EV9 NAP 0.01266 0.40749 2.6616
46 2DC1 NAD 0.003008 0.44342 2.9661
47 5MDH NAD 0.0004414 0.47999 2.98507
48 4MDH NAD 0.0008371 0.4678 2.98507
49 1KEW TYD 0.00003905 0.46393 2.98507
50 1KEW NAD 0.00004723 0.45894 2.98507
51 3KB6 NAD 0.003528 0.44038 2.98507
52 3G2O SAM 0.01626 0.43168 2.98507
53 5H81 NAP 0.01296 0.42791 2.98507
54 1F8G NAD 0.01491 0.42499 2.98507
55 1X87 NAD 0.01598 0.42096 2.98507
56 3L9W AMP 0.007548 0.41897 2.98507
57 1OMO NAD 0.01873 0.41526 2.98507
58 3L9W GSH 0.01605 0.40926 2.98507
59 2VT3 ATP 0.003677 0.48022 3.25581
60 3A4V NAD 0.000007777 0.52576 3.35821
61 3A4V PYR 0.000007777 0.52576 3.35821
62 1MV8 NAD 0.008825 0.42529 3.35821
63 2VHW NAI 0.003485 0.42198 3.35821
64 1NVM NAD 0.009574 0.41462 3.35821
65 5MPT SAH 0.04029 0.41167 3.35821
66 4DPL NAP 0.01291 0.41123 3.35821
67 5THY SAH 0.03975 0.40688 3.35821
68 2GV8 FAD 0.01161 0.40514 3.35821
69 3L4S NAD 0.01818 0.40093 3.35821
70 3ICT ADP 0.007448 0.46357 3.73134
71 1CER NAD 0.005486 0.43451 3.73134
72 2UYQ SAM 0.04429 0.43391 3.73134
73 3EVG SAH 0.01816 0.42925 3.73134
74 2P41 SAH 0.03623 0.41402 3.73134
75 3S5W FAD 0.01819 0.40286 3.73134
76 1BXK NAD 0.000006451 0.55607 4.10448
77 2AF6 BRU 0.009204 0.47401 4.10448
78 1P77 ATR 0.02428 0.44724 4.10448
79 1V59 NAD 0.0186 0.44191 4.10448
80 5LD5 NAD 0.006917 0.43804 4.10448
81 4NZ6 DLY 0.04114 0.42959 4.10448
82 1PZG A3D 0.001839 0.43067 4.22961
83 3WMX NAD 0.0000113 0.55416 4.47761
84 3VPH NAD 0.001123 0.44851 4.47761
85 5KKA 6V0 0.001933 0.44132 4.47761
86 3VPH OXM 0.002147 0.43243 4.47761
87 5U5G NAP 0.005882 0.42818 4.47761
88 1N7G GDR 0.0002522 0.42755 4.47761
89 3HQP OXL 0.04869 0.42066 4.47761
90 1J49 NAD 0.02335 0.40216 4.47761
91 1VQW FAD 0.01428 0.40338 4.59519
92 2C5A NAD 0.00002198 0.4653 4.85075
93 2C5A GDC 0.00002198 0.4653 4.85075
94 1WDK NAD 0.003739 0.45055 4.85075
95 3ABI NAD 0.002147 0.44448 4.85075
96 4TXI FAD 0.006643 0.41912 4.85075
97 4K28 NAD 0.01498 0.41733 4.85075
98 3O7W SAM 0.04641 0.41694 4.85075
99 2BRY FAD 0.008191 0.41327 4.85075
100 4R5M NAP 0.0221 0.4032 4.85075
101 1LSS NAD 0.004342 0.45374 5
102 4PVD NDP 0.000000978 0.60147 5.22388
103 2PK3 A2R 0.00005504 0.55041 5.22388
104 2Q1W NAD 0.000007299 0.53769 5.22388
105 1WMA NDP 0.00001011 0.49953 5.22388
106 1WMA AB3 0.00001011 0.49953 5.22388
107 3V1Y NAD 0.002336 0.45105 5.22388
108 5AHO TLA 0.01319 0.44814 5.22388
109 1MUU NAD 0.0155 0.41665 5.22388
110 1P31 EPU 0.04747 0.40802 5.22388
111 2DBZ NAP 0.004536 0.43307 5.38922
112 3WV8 ATP 0.008871 0.44174 5.50459
113 5L95 AMP 0.004233 0.45759 5.59701
114 3GFB NAD 0.003544 0.4403 5.59701
115 5JJR SAH 0.04453 0.40945 5.59701
116 4ZRN NAD 0.0000007312 0.57414 5.97015
117 1RPN NDP 0.00004675 0.49527 5.97015
118 4ZRN UPG 0.00001425 0.48099 5.97015
119 1GUZ NAD 0.001494 0.45393 5.97015
120 5JAQ NAI 0.0004243 0.45044 5.97015
121 1BW9 NAD 0.007643 0.43885 5.97015
122 1C1X NAD 0.008955 0.425 5.97015
123 1L7E NAI 0.0118 0.42455 5.97015
124 1LUA NAP 0.02185 0.41963 5.97015
125 2I3G NAP 0.008234 0.41738 5.97015
126 2GLX NDP 0.0227 0.41138 5.97015
127 3UWV 2PG 0.03287 0.41095 5.97015
128 4HXY NDP 0.0000006505 0.58951 6.34328
129 1RKX NAD 0.000002563 0.56453 6.34328
130 2V6G NAP 0.00009838 0.49809 6.34328
131 2HK9 ATR 0.008468 0.46473 6.34328
132 2CVQ NDP 0.0009848 0.46175 6.34328
133 1WP4 NDP 0.006976 0.42737 6.34328
134 1OJ4 ANP 0.04914 0.41266 6.34328
135 5AJP UDP 0.04977 0.41237 6.34328
136 2RGJ FAD 0.01381 0.40397 6.34328
137 2HK9 NAP 0.0299 0.40148 6.34328
138 2CVZ NDP 0.03165 0.40037 6.34328
139 1XPJ TLA 0.004964 0.51265 6.34921
140 4YMH SAH 0.04859 0.40257 6.66667
141 3LU1 NAD 0.000001733 0.57612 6.71642
142 1X14 NAD 0.004758 0.46214 6.71642
143 3OJO NAD 0.005116 0.44417 6.71642
144 4CJX NAP 0.006949 0.4325 6.71642
145 1U8X NAD 0.006487 0.43126 6.71642
146 3EF0 ALF 0.04435 0.42902 6.71642
147 1ZQ9 SAM 0.02063 0.42645 6.71642
148 3KLJ FAD 0.008584 0.41244 6.75325
149 1OC2 TDX 0.00003581 0.45422 7.08955
150 1OC2 NAD 0.00003581 0.45422 7.08955
151 1EZ4 NAD 0.003989 0.44069 7.08955
152 1KYQ NAD 0.01271 0.44028 7.08955
153 3OA2 NAD 0.003126 0.44007 7.08955
154 1DJN ADP 0.01799 0.41852 7.08955
155 1O94 ADP 0.02027 0.41367 7.08955
156 2DT5 NAD 0.001792 0.45051 7.109
157 4JK3 NAD 0.006099 0.43246 7.33591
158 2HJR APR 0.0005175 0.4907 7.46269
159 4U7W NDP 0.0000002303 0.62391 7.83582
160 1TZD ADP 0.03591 0.44152 7.83582
161 2D2I NAP 0.02694 0.41025 8.1579
162 4BVA NDP 0.01774 0.40332 8.20895
163 3LKZ SFG 0.04467 0.40682 8.58209
164 1DCP HBI 0.04873 0.42248 8.65385
165 2X6T NAP 0.000007619 0.54875 8.95522
166 1EQ2 NAP 0.00001061 0.54264 8.95522
167 4EUE NAI 0.0001786 0.4841 9.32836
168 2PV7 NAD 0.002462 0.44724 9.32836
169 1D1T NAD 0.01909 0.40006 9.32836
170 1VM6 NAD 0.01651 0.4154 9.64912
171 1EK6 NAI 0.00001319 0.47244 9.70149
172 1EK6 UPG 0.00001112 0.4702 9.70149
173 1E5Q NDP 0.003803 0.43638 10.0746
174 4GKV NAD 0.008153 0.41135 10.0746
175 2GCG NDP 0.02449 0.40126 10.4478
176 1Y1P NMN AMP PO4 0.000008338 0.57446 10.8209
177 1TI7 NAP 0.0184 0.42328 11.194
178 2VUT NAD 0.02179 0.4197 11.194
179 5GT9 NAP 0.00000005108 0.40758 11.4068
180 4R1S NAP 0.0000004267 0.61751 11.5672
181 2EXX NAP 0.001322 0.44318 11.9403
182 2C29 NAP 0.000002603 0.52062 12.6866
183 2C29 DQH 0.000005261 0.50968 12.6866
184 2VYN NAD 0.005765 0.42856 12.6866
185 2OOR NAD 0.00833 0.43707 13.2184
186 5DN9 NAD 0.004119 0.42548 14.1791
187 4D3F NAP 0.005147 0.44704 14.9254
188 4K26 NDP 0.00000011 0.62187 15.2985
189 4K26 SFF 0.0000002631 0.57112 15.2985
190 3CH6 311 0.0000001985 0.46154 15.6716
191 3CH6 NAP 0.0000001985 0.46154 15.6716
192 3QV1 NAD 0.005998 0.4354 15.8537
193 3O26 NDP 0.000000659 0.59399 16.0448
194 5L53 NAP 0.000001736 0.61202 16.4179
195 1XSE NDP 0.00000001858 0.44174 16.4179
196 5FJJ MAN 0.01661 0.42329 18.2836
197 1GZ6 NAI 0.000002083 0.56831 19.0299
198 1HDO NAP 0.00004662 0.50159 19.4175
199 1FK8 NAD 0.00000002497 0.6788 19.4553
200 2DKN NAI 0.000000005953 0.68714 20.7843
201 3WXB NDP 0.00000108 0.58028 25.3731
202 2Q46 NAP 0.000001207 0.5875 25.6917
203 4YAG NAI 0.00000005507 0.58443 29.4776
204 1N5D NDP 0.000002796 0.56295 29.4776
205 1ZBQ NAD 0.0000007133 0.58328 30.597
206 3RJ5 NAD 0.000001699 0.54421 31.4961
207 2BD0 NAP 0.00000008621 0.62122 31.9672
208 4J7U YTZ 0.000001274 0.41158 32.0896
209 4J7U NAP 0.000001274 0.41158 32.0896
210 1W8D NAP 0.00000003357 0.67953 37.0861
211 1W73 NAP 0.00000004425 0.67402 37.0861
212 1W6U NAP 0.00000004417 0.67406 39.0728
213 1W6U HXC 0.02136 0.41751 39.0728
214 4OSP NAP 0.000000002265 0.70526 39.924
215 4OSP 2V4 0.001275 0.52166 39.924
216 4FC7 NAP 0.000001084 0.41075 39.9254
217 4FC7 COA 0.000001084 0.41075 39.9254
218 1XG5 NAP 0.0000001113 0.62166 40.6716
219 4O0L NDP 0.00000001787 0.65498 40.7273
220 2B4Q NAP 0.0000001386 0.62279 41.791
221 1U7T NAD 0.00000006964 0.64669 42.1456
222 1E3W NAD 0.0000001001 0.62881 42.1456
223 1U7T TDT 0.000000009858 0.61582 42.1456
224 1E6W NAD 0.00000005527 0.63979 42.3077
225 3VZS NAP 0.00000007676 0.57163 42.8016
226 3VZS CAA 0.000002269 0.47315 42.8016
227 1IY8 NAD 0.00000004124 0.40924 43.0712
228 2JAH NDP 0.000000507 0.59405 43.3198
229 2JAP NDP 0.0000001572 0.61537 43.7247
230 3SJU NDP 0.0000001536 0.6158 44.0299
231 1H5Q NAP 0.000000005073 0.67791 44.5283
232 3A28 NAD 0.00000003391 0.64882 44.5736
233 2ZAT NAP 0.0000006502 0.59423 44.6154
234 5ITV NAI 0.000000009014 0.41982 44.7059
235 3QWI NAP 0.000000003781 0.67736 44.7761
236 3QWI CUE 0.0000000213 0.60355 44.7761
237 4FN4 NAD 0.00000003095 0.65051 44.8819
238 5EPO NAP 0.000003169 0.56496 45.4198
239 5EPO TUD 0.04739 0.41071 45.4198
240 1YXM ADE 0.0004382 0.54067 45.8955
241 1AE1 NAP 0.00000004544 0.41496 45.8955
242 1O5I NAD 0.00001429 0.57921 46.1847
243 1VL8 NAP 0.00000006008 0.62267 46.8165
244 3AY6 NAI 0.00000002647 0.61765 47.3881
245 3AY6 BGC 0.0000005831 0.52474 47.3881
246 2CFC NAD 0.00000001967 0.66472 47.6
247 1XKQ NDP 0.0000001443 0.60715 48.1343
248 1PR9 NAP 0.00000007182 0.40929 48.3607
249 3D3W NAP 0.0000001953 0.40254 48.3607
250 4NBW NAD 0.00000006636 0.6476 48.6381
251 4QED NAP 0.0000001546 0.62078 48.7903
252 4NBT NAD 0.00000002945 0.65716 49.1667
253 1GEE NAD 0.00000002161 0.65715 49.4253
Pocket No.: 3; Query (leader) PDB : 2VZ0; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2vz0.bio1) has 50 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2VZ0; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2vz0.bio1) has 48 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2VZ0; Ligand: D64; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2vz0.bio1) has 48 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2VZ0; Ligand: NAP; Similar sites found: 253
This union binding pocket(no: 6) in the query (biounit: 2vz0.bio1) has 85 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5T9F TYR 0.009083 0.40382 None
2 5T9F NAP 0.01035 0.40342 None
3 4BWL MN9 0.01889 0.45654 1.1194
4 5E8J SAH 0.04525 0.41754 1.49254
5 5D4V SAH 0.03891 0.40495 1.49254
6 5ULP KB1 0.03381 0.40332 1.49254
7 1NYT NAP 0.03364 0.40125 1.49254
8 4PIV NDP 0.000003333 0.55975 1.86567
9 4PIV 2W4 0.01582 0.43539 1.86567
10 2G5C NAD 0.007106 0.42232 1.86567
11 5F5N NAD 0.0002481 0.49443 2.23881
12 2YVJ NAI 0.01146 0.43934 2.23881
13 5JE8 NAD 0.005065 0.43873 2.23881
14 1KYZ SAH 0.01369 0.43862 2.23881
15 3I6I NDP 0.003862 0.41625 2.23881
16 3WQQ NDP 0.003266 0.41331 2.23881
17 3WQQ IB3 0.003266 0.41331 2.23881
18 3A4T SFG 0.02798 0.41187 2.23881
19 2QRK AMP 0.005509 0.41035 2.23881
20 1JQ3 AAT 0.01185 0.4067 2.23881
21 4YCA NDP 0.02488 0.40509 2.23881
22 4XQC NAD 0.004573 0.40449 2.23881
23 1XA4 COA 0.03633 0.40408 2.23881
24 3VYW SAM 0.04815 0.40277 2.23881
25 4XQC 13D 0.005169 0.40093 2.23881
26 3ORF NAD 0.00001194 0.54452 2.39044
27 2XVM SAH 0.04736 0.41646 2.51256
28 3MJE NDP 0.0000003194 0.60737 2.61194
29 2FR1 NDP 0.0000008582 0.57996 2.61194
30 1ORR NAD 0.000001694 0.56355 2.61194
31 2F1K NAP 0.002702 0.44823 2.61194
32 5CAE COA 0.00607 0.43788 2.61194
33 1HYH NAD 0.003033 0.43562 2.61194
34 3GCZ SAM 0.01933 0.42788 2.61194
35 1U1I NAD 0.003374 0.42679 2.61194
36 3B20 NAD 0.01921 0.41475 2.61194
37 1ZMD NAI 0.01832 0.41334 2.61194
38 4D79 ATP 0.03862 0.41261 2.61194
39 5CAE SIN 0.009397 0.41083 2.61194
40 1E3I CXF 0.007025 0.41003 2.61194
41 1GQ2 NAP 0.01654 0.40869 2.61194
42 4TTB FMN 0.03886 0.41521 2.64151
43 5E5U MLI 0.03804 0.42656 2.65152
44 2EV9 SKM 0.01266 0.40749 2.6616
45 2EV9 NAP 0.01266 0.40749 2.6616
46 2DC1 NAD 0.003008 0.44342 2.9661
47 5MDH NAD 0.0004414 0.47999 2.98507
48 4MDH NAD 0.0008371 0.4678 2.98507
49 1KEW TYD 0.00003905 0.46393 2.98507
50 1KEW NAD 0.00004723 0.45894 2.98507
51 3KB6 NAD 0.003528 0.44038 2.98507
52 3G2O SAM 0.01626 0.43168 2.98507
53 5H81 NAP 0.01296 0.42791 2.98507
54 1F8G NAD 0.01491 0.42499 2.98507
55 1X87 NAD 0.01598 0.42096 2.98507
56 3L9W AMP 0.007548 0.41897 2.98507
57 1OMO NAD 0.01873 0.41526 2.98507
58 3L9W GSH 0.01605 0.40926 2.98507
59 2VT3 ATP 0.003677 0.48022 3.25581
60 3A4V NAD 0.000007777 0.52576 3.35821
61 3A4V PYR 0.000007777 0.52576 3.35821
62 1MV8 NAD 0.008825 0.42529 3.35821
63 2VHW NAI 0.003485 0.42198 3.35821
64 1NVM NAD 0.009574 0.41462 3.35821
65 5MPT SAH 0.04029 0.41167 3.35821
66 4DPL NAP 0.01291 0.41123 3.35821
67 5THY SAH 0.03975 0.40688 3.35821
68 2GV8 FAD 0.01161 0.40514 3.35821
69 3L4S NAD 0.01818 0.40093 3.35821
70 3ICT ADP 0.007448 0.46357 3.73134
71 1CER NAD 0.005486 0.43451 3.73134
72 2UYQ SAM 0.04429 0.43391 3.73134
73 3EVG SAH 0.01816 0.42925 3.73134
74 2P41 SAH 0.03623 0.41402 3.73134
75 3S5W FAD 0.01819 0.40286 3.73134
76 1BXK NAD 0.000006451 0.55607 4.10448
77 2AF6 BRU 0.009204 0.47401 4.10448
78 1P77 ATR 0.02428 0.44724 4.10448
79 1V59 NAD 0.0186 0.44191 4.10448
80 5LD5 NAD 0.006917 0.43804 4.10448
81 4NZ6 DLY 0.04114 0.42959 4.10448
82 1PZG A3D 0.001839 0.43067 4.22961
83 3WMX NAD 0.0000113 0.55416 4.47761
84 3VPH NAD 0.001123 0.44851 4.47761
85 5KKA 6V0 0.001933 0.44132 4.47761
86 3VPH OXM 0.002147 0.43243 4.47761
87 5U5G NAP 0.005882 0.42818 4.47761
88 1N7G GDR 0.0002522 0.42755 4.47761
89 3HQP OXL 0.04869 0.42066 4.47761
90 1J49 NAD 0.02335 0.40216 4.47761
91 1VQW FAD 0.01428 0.40338 4.59519
92 2C5A NAD 0.00002198 0.4653 4.85075
93 2C5A GDC 0.00002198 0.4653 4.85075
94 1WDK NAD 0.003739 0.45055 4.85075
95 3ABI NAD 0.002147 0.44448 4.85075
96 4TXI FAD 0.006643 0.41912 4.85075
97 4K28 NAD 0.01498 0.41733 4.85075
98 3O7W SAM 0.04641 0.41694 4.85075
99 2BRY FAD 0.008191 0.41327 4.85075
100 4R5M NAP 0.0221 0.4032 4.85075
101 1LSS NAD 0.004342 0.45374 5
102 4PVD NDP 0.000000978 0.60147 5.22388
103 2PK3 A2R 0.00005504 0.55041 5.22388
104 2Q1W NAD 0.000007299 0.53769 5.22388
105 1WMA NDP 0.00001011 0.49953 5.22388
106 1WMA AB3 0.00001011 0.49953 5.22388
107 3V1Y NAD 0.002336 0.45105 5.22388
108 5AHO TLA 0.01319 0.44814 5.22388
109 1MUU NAD 0.0155 0.41665 5.22388
110 1P31 EPU 0.04747 0.40802 5.22388
111 2DBZ NAP 0.004536 0.43307 5.38922
112 3WV8 ATP 0.008871 0.44174 5.50459
113 5L95 AMP 0.004233 0.45759 5.59701
114 3GFB NAD 0.003544 0.4403 5.59701
115 5JJR SAH 0.04453 0.40945 5.59701
116 4ZRN NAD 0.0000007312 0.57414 5.97015
117 1RPN NDP 0.00004675 0.49527 5.97015
118 4ZRN UPG 0.00001425 0.48099 5.97015
119 1GUZ NAD 0.001494 0.45393 5.97015
120 5JAQ NAI 0.0004243 0.45044 5.97015
121 1BW9 NAD 0.007643 0.43885 5.97015
122 1C1X NAD 0.008955 0.425 5.97015
123 1L7E NAI 0.0118 0.42455 5.97015
124 1LUA NAP 0.02185 0.41963 5.97015
125 2I3G NAP 0.008234 0.41738 5.97015
126 2GLX NDP 0.0227 0.41138 5.97015
127 3UWV 2PG 0.03287 0.41095 5.97015
128 4HXY NDP 0.0000006505 0.58951 6.34328
129 1RKX NAD 0.000002563 0.56453 6.34328
130 2V6G NAP 0.00009838 0.49809 6.34328
131 2HK9 ATR 0.008468 0.46473 6.34328
132 2CVQ NDP 0.0009848 0.46175 6.34328
133 1WP4 NDP 0.006976 0.42737 6.34328
134 1OJ4 ANP 0.04914 0.41266 6.34328
135 5AJP UDP 0.04977 0.41237 6.34328
136 2RGJ FAD 0.01381 0.40397 6.34328
137 2HK9 NAP 0.0299 0.40148 6.34328
138 2CVZ NDP 0.03165 0.40037 6.34328
139 1XPJ TLA 0.004964 0.51265 6.34921
140 4YMH SAH 0.04859 0.40257 6.66667
141 3LU1 NAD 0.000001733 0.57612 6.71642
142 1X14 NAD 0.004758 0.46214 6.71642
143 3OJO NAD 0.005116 0.44417 6.71642
144 4CJX NAP 0.006949 0.4325 6.71642
145 1U8X NAD 0.006487 0.43126 6.71642
146 3EF0 ALF 0.04435 0.42902 6.71642
147 1ZQ9 SAM 0.02063 0.42645 6.71642
148 3KLJ FAD 0.008584 0.41244 6.75325
149 1OC2 TDX 0.00003581 0.45422 7.08955
150 1OC2 NAD 0.00003581 0.45422 7.08955
151 1EZ4 NAD 0.003989 0.44069 7.08955
152 1KYQ NAD 0.01271 0.44028 7.08955
153 3OA2 NAD 0.003126 0.44007 7.08955
154 1DJN ADP 0.01799 0.41852 7.08955
155 1O94 ADP 0.02027 0.41367 7.08955
156 2DT5 NAD 0.001792 0.45051 7.109
157 4JK3 NAD 0.006099 0.43246 7.33591
158 2HJR APR 0.0005175 0.4907 7.46269
159 4U7W NDP 0.0000002303 0.62391 7.83582
160 1TZD ADP 0.03591 0.44152 7.83582
161 2D2I NAP 0.02694 0.41025 8.1579
162 4BVA NDP 0.01774 0.40332 8.20895
163 3LKZ SFG 0.04467 0.40682 8.58209
164 1DCP HBI 0.04873 0.42248 8.65385
165 2X6T NAP 0.000007619 0.54875 8.95522
166 1EQ2 NAP 0.00001061 0.54264 8.95522
167 4EUE NAI 0.0001786 0.4841 9.32836
168 2PV7 NAD 0.002462 0.44724 9.32836
169 1D1T NAD 0.01909 0.40006 9.32836
170 1VM6 NAD 0.01651 0.4154 9.64912
171 1EK6 NAI 0.00001319 0.47244 9.70149
172 1EK6 UPG 0.00001112 0.4702 9.70149
173 1E5Q NDP 0.003803 0.43638 10.0746
174 4GKV NAD 0.008153 0.41135 10.0746
175 2GCG NDP 0.02449 0.40126 10.4478
176 1Y1P NMN AMP PO4 0.000008338 0.57446 10.8209
177 1TI7 NAP 0.0184 0.42328 11.194
178 2VUT NAD 0.02179 0.4197 11.194
179 5GT9 NAP 0.00000005108 0.40758 11.4068
180 4R1S NAP 0.0000004267 0.61751 11.5672
181 2EXX NAP 0.001322 0.44318 11.9403
182 2C29 NAP 0.000002603 0.52062 12.6866
183 2C29 DQH 0.000005261 0.50968 12.6866
184 2VYN NAD 0.005765 0.42856 12.6866
185 2OOR NAD 0.00833 0.43707 13.2184
186 5DN9 NAD 0.004119 0.42548 14.1791
187 4D3F NAP 0.005147 0.44704 14.9254
188 4K26 NDP 0.00000011 0.62187 15.2985
189 4K26 SFF 0.0000002631 0.57112 15.2985
190 3CH6 311 0.0000001985 0.46154 15.6716
191 3CH6 NAP 0.0000001985 0.46154 15.6716
192 3QV1 NAD 0.005998 0.4354 15.8537
193 3O26 NDP 0.000000659 0.59399 16.0448
194 5L53 NAP 0.000001736 0.61202 16.4179
195 1XSE NDP 0.00000001858 0.44174 16.4179
196 5FJJ MAN 0.01661 0.42329 18.2836
197 1GZ6 NAI 0.000002083 0.56831 19.0299
198 1HDO NAP 0.00004662 0.50159 19.4175
199 1FK8 NAD 0.00000002497 0.6788 19.4553
200 2DKN NAI 0.000000005953 0.68714 20.7843
201 3WXB NDP 0.00000108 0.58028 25.3731
202 2Q46 NAP 0.000001207 0.5875 25.6917
203 4YAG NAI 0.00000005507 0.58443 29.4776
204 1N5D NDP 0.000002796 0.56295 29.4776
205 1ZBQ NAD 0.0000007133 0.58328 30.597
206 3RJ5 NAD 0.000001699 0.54421 31.4961
207 2BD0 NAP 0.00000008621 0.62122 31.9672
208 4J7U YTZ 0.000001274 0.41158 32.0896
209 4J7U NAP 0.000001274 0.41158 32.0896
210 1W8D NAP 0.00000003357 0.67953 37.0861
211 1W73 NAP 0.00000004425 0.67402 37.0861
212 1W6U NAP 0.00000004417 0.67406 39.0728
213 1W6U HXC 0.02136 0.41751 39.0728
214 4OSP NAP 0.000000002265 0.70526 39.924
215 4OSP 2V4 0.001275 0.52166 39.924
216 4FC7 NAP 0.000001084 0.41075 39.9254
217 4FC7 COA 0.000001084 0.41075 39.9254
218 1XG5 NAP 0.0000001113 0.62166 40.6716
219 4O0L NDP 0.00000001787 0.65498 40.7273
220 2B4Q NAP 0.0000001386 0.62279 41.791
221 1U7T NAD 0.00000006964 0.64669 42.1456
222 1E3W NAD 0.0000001001 0.62881 42.1456
223 1U7T TDT 0.000000009858 0.61582 42.1456
224 1E6W NAD 0.00000005527 0.63979 42.3077
225 3VZS NAP 0.00000007676 0.57163 42.8016
226 3VZS CAA 0.000002269 0.47315 42.8016
227 1IY8 NAD 0.00000004124 0.40924 43.0712
228 2JAH NDP 0.000000507 0.59405 43.3198
229 2JAP NDP 0.0000001572 0.61537 43.7247
230 3SJU NDP 0.0000001536 0.6158 44.0299
231 1H5Q NAP 0.000000005073 0.67791 44.5283
232 3A28 NAD 0.00000003391 0.64882 44.5736
233 2ZAT NAP 0.0000006502 0.59423 44.6154
234 5ITV NAI 0.000000009014 0.41982 44.7059
235 3QWI NAP 0.000000003781 0.67736 44.7761
236 3QWI CUE 0.0000000213 0.60355 44.7761
237 4FN4 NAD 0.00000003095 0.65051 44.8819
238 5EPO NAP 0.000003169 0.56496 45.4198
239 5EPO TUD 0.04739 0.41071 45.4198
240 1YXM ADE 0.0004382 0.54067 45.8955
241 1AE1 NAP 0.00000004544 0.41496 45.8955
242 1O5I NAD 0.00001429 0.57921 46.1847
243 1VL8 NAP 0.00000006008 0.62267 46.8165
244 3AY6 NAI 0.00000002647 0.61765 47.3881
245 3AY6 BGC 0.0000005831 0.52474 47.3881
246 2CFC NAD 0.00000001967 0.66472 47.6
247 1XKQ NDP 0.0000001443 0.60715 48.1343
248 1PR9 NAP 0.00000007182 0.40929 48.3607
249 3D3W NAP 0.0000001953 0.40254 48.3607
250 4NBW NAD 0.00000006636 0.6476 48.6381
251 4QED NAP 0.0000001546 0.62078 48.7903
252 4NBT NAD 0.00000002945 0.65716 49.1667
253 1GEE NAD 0.00000002161 0.65715 49.4253
Pocket No.: 7; Query (leader) PDB : 2VZ0; Ligand: D64; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2vz0.bio1) has 49 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2VZ0; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2vz0.bio1) has 49 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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