Receptor
PDB id Resolution Class Description Source Keywords
4D41 2.3 Å EC: 1.3.1.10 CRYSTAL STRUCTURE OF S. AUREUS FABI IN COMPLEX WITH NADP AND 5-HEXYL-2-(4-NITROPHENOXY)PHENOL STAPHYLOCOCCUS AUREUS SHORT-CHAIN DEHYDROGENASE/REDUCTASE SUPERFAMILY FATTY ACID BIOSYNTHESIS LIPID SYNTHESIS SAFABI FABI OXIDOREDUCTASE
Ref.: AN ORDERED WATER CHANNEL IN STAPHYLOCOCCUS AUREUS F UNRAVELING THE MECHANISM OF SUBSTRATE RECOGNITION A REDUCTION. BIOCHEMISTRY V. 54 1943 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
JA1 C:1258;
A:1259;
H:1257;
G:1257;
E:1258;
B:1257;
C:1257;
E:1257;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
Ki = 0.05 nM
315.364 C18 H21 N O4 CCCCC...
GLU B:1001;
E:1259;
C:1259;
G:1258;
F:1257;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
147.129 C5 H9 N O4 C(CC(...
MPD D:1257;
C:1260;
A:1257;
E:1260;
G:1259;
F:1258;
H:1258;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
118.174 C6 H14 O2 C[C@@...
MRD B:1258;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@H...
NAP A:1258;
D:1258;
C:1261;
G:1260;
E:1261;
H:1259;
F:1259;
B:1259;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
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
4D42 2.02 Å EC: 1.3.1.10 CRYSTAL STRUCTURE OF S. AUREUS FABI IN COMPLEX WITH NADP AND 5-HEXYL-2-PHENOXYPHENOL STAPHYLOCOCCUS AUREUS SUBSP. AUREUS N3ORGANISM_TAXID: 158879 SHORT-CHAIN DEHYDROGENASE/REDUCTASE SUPERFAMILY FATTY ACID BIOSYNTHESIS LIPID SYNTHESIS SAFABI FABI OXIDOREDUCTASE
Ref.: AN ORDERED WATER CHANNEL IN STAPHYLOCOCCUS AUREUS F UNRAVELING THE MECHANISM OF SUBSTRATE RECOGNITION A REDUCTION. BIOCHEMISTRY V. 54 1943 2015
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4BNK Ki = 1.42 nM FPL C12 H9 F O2 c1ccc(cc1)....
2 4ALI - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 4CV0 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
4 4D41 Ki = 0.05 nM JA1 C18 H21 N O4 CCCCCCc1cc....
5 4BNG Ki = 0.04 nM 5PP C17 H20 O2 CCCCCc1ccc....
6 4BNL Ki = 110 pM W1G C15 H14 O2 C=CCc1ccc(....
7 4D45 Ki = 0.17 nM J47 C13 H7 Br Cl N O2 c1cc(c(cc1....
8 4BNM - TCU C19 H24 O2 CCCCCCc1cc....
9 4ALK - GLU C5 H9 N O4 C(CC(=O)O)....
10 3GR6 Kd = 18.6 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 4BNH Ki = 10 pM 6PN C18 H22 O2 CCCCCCc1cc....
12 4BNI Ki = 120 pM P1F C18 H23 N O2 CCCCCCc1cc....
13 4BNN Ki = 120 pM JUS C19 H21 N O2 CCCCCCc1cc....
14 4CV1 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
15 4BNJ Ki = 380 pM MJ5 C13 H12 O2 Cc1ccc(c(c....
16 4FS3 Ki = 12.8 nM 0WE C22 H23 N3 O3 Cc1c2ccccc....
17 4D44 Ki = 0.35 nM JA3 C13 H11 F2 N O2 CCc1cc(c(c....
18 4D43 Ki = 0.75 nM 9W7 C14 H11 Cl F N O4 CCc1cc(c(c....
19 4ALJ - GLU C5 H9 N O4 C(CC(=O)O)....
20 4BNF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
21 4D42 Ki = 0.01 nM W0I C18 H21 F O2 CCCCCCc1cc....
70% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4BNK Ki = 1.42 nM FPL C12 H9 F O2 c1ccc(cc1)....
2 4ALI - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 4CV0 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
4 4D41 Ki = 0.05 nM JA1 C18 H21 N O4 CCCCCCc1cc....
5 4BNG Ki = 0.04 nM 5PP C17 H20 O2 CCCCCc1ccc....
6 4BNL Ki = 110 pM W1G C15 H14 O2 C=CCc1ccc(....
7 4D45 Ki = 0.17 nM J47 C13 H7 Br Cl N O2 c1cc(c(cc1....
8 4BNM - TCU C19 H24 O2 CCCCCCc1cc....
9 4ALK - GLU C5 H9 N O4 C(CC(=O)O)....
10 3GR6 Kd = 18.6 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 4BNH Ki = 10 pM 6PN C18 H22 O2 CCCCCCc1cc....
12 4BNI Ki = 120 pM P1F C18 H23 N O2 CCCCCCc1cc....
13 4BNN Ki = 120 pM JUS C19 H21 N O2 CCCCCCc1cc....
14 4CV1 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
15 4BNJ Ki = 380 pM MJ5 C13 H12 O2 Cc1ccc(c(c....
16 4FS3 Ki = 12.8 nM 0WE C22 H23 N3 O3 Cc1c2ccccc....
17 4D44 Ki = 0.35 nM JA3 C13 H11 F2 N O2 CCc1cc(c(c....
18 4D43 Ki = 0.75 nM 9W7 C14 H11 Cl F N O4 CCc1cc(c(c....
19 4ALJ - GLU C5 H9 N O4 C(CC(=O)O)....
20 4BNF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
21 4D42 Ki = 0.01 nM W0I C18 H21 F O2 CCCCCCc1cc....
22 5YCS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
23 2QIO ic50 = 3.6 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
24 3OJF ic50 = 0.06 uM IMJ C23 H24 N4 O2 Cc1c(c2ccc....
25 5YCR - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
26 3OIG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50% Homology Family (143)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 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 4BNK Ki = 1.42 nM FPL C12 H9 F O2 c1ccc(cc1)....
19 4ALI - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
20 4CV0 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
21 4D41 Ki = 0.05 nM JA1 C18 H21 N O4 CCCCCCc1cc....
22 4BNG Ki = 0.04 nM 5PP C17 H20 O2 CCCCCc1ccc....
23 4BNL Ki = 110 pM W1G C15 H14 O2 C=CCc1ccc(....
24 4D45 Ki = 0.17 nM J47 C13 H7 Br Cl N O2 c1cc(c(cc1....
25 4BNM - TCU C19 H24 O2 CCCCCCc1cc....
26 4ALK - GLU C5 H9 N O4 C(CC(=O)O)....
27 3GR6 Kd = 18.6 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
28 4BNH Ki = 10 pM 6PN C18 H22 O2 CCCCCCc1cc....
29 4BNI Ki = 120 pM P1F C18 H23 N O2 CCCCCCc1cc....
30 4BNN Ki = 120 pM JUS C19 H21 N O2 CCCCCCc1cc....
31 4CV1 - PT6 C19 H20 N2 O2 S Cc1c(cccc1....
32 4BNJ Ki = 380 pM MJ5 C13 H12 O2 Cc1ccc(c(c....
33 4FS3 Ki = 12.8 nM 0WE C22 H23 N3 O3 Cc1c2ccccc....
34 4D44 Ki = 0.35 nM JA3 C13 H11 F2 N O2 CCc1cc(c(c....
35 4D43 Ki = 0.75 nM 9W7 C14 H11 Cl F N O4 CCc1cc(c(c....
36 4ALJ - GLU C5 H9 N O4 C(CC(=O)O)....
37 4BNF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
38 4D42 Ki = 0.01 nM W0I C18 H21 F O2 CCCCCCc1cc....
39 5CPB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
40 5MTR Ki = 350 nM XT0 C21 H20 N4 O2 c1ccc(c(c1....
41 4BGI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
42 4OHU Ki = 0.2 nM 2TK C18 H21 Br O2 CCCCCCc1cc....
43 4OIM Ki = 2.14 nM JUS C19 H21 N O2 CCCCCCc1cc....
44 2IDZ Kd < 0.4 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
45 2AQH Kd = 14.9 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
46 6EP8 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 4BII - PYW C27 H32 N4 O8 CC/C(=C1/C....
48 3FNG ic50 = 110 nM JPL C19 H20 Cl2 O2 c1cc(c(cc1....
49 2H9I - EAD C29 H36 N8 O15 P2 CCc1cc(ccn....
50 5OIC ic50 < 1 mM 9VQ C11 H12 N2 O c1cnn(c1)C....
51 1ENY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
52 2NSD ic50 = 5.16 uM 4PI C20 H23 N O Cc1ccc(cc1....
53 2X23 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
54 5G0U ic50 = 0.297 uM 9CV C30 H31 F N6 O2 CNC(=O)c1c....
55 4TRN - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
56 5OIM ic50 = 790 uM 9VZ C11 H15 N O2 S CCOC(=O)[C....
57 2X22 Ki = 7.8 nM TCU C19 H24 O2 CCCCCCc1cc....
58 4DQU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
59 2IE0 - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
60 4U0J ic50 = 10.66 uM 566 C17 H22 N2 O2 c1ccc(cc1)....
61 4COD ic50 = 34 nM KV1 C23 H27 N5 O4 CCc1cc(n(n....
62 5COQ Ki = 427.5 nM TCU C19 H24 O2 CCCCCCc1cc....
63 2AQ8 Kd = 2.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
64 4TZK ic50 = 0.39 uM 641 C17 H20 Cl2 N2 O2 c1c(cc(cc1....
65 4QXM ic50 = 0.05 uM 713 C20 H19 Cl F N3 O Cc1cc(n(n1....
66 4BGE - PYW C27 H32 N4 O8 CC/C(=C1/C....
67 2PR2 Ki = 130 nM DG1 C27 H33 N8 O18 P3 c1cnccc1C(....
68 5OIR Kd = 6.3 uM 9W8 C16 H20 N4 O CC1=CC(=O)....
69 2NTJ Ki = 2 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
70 5G0W ic50 = 16.3 uM 9NU C32 H40 N6 O5 C[C@H]([C@....
71 5MTP Ki = 610 nM 53K C22 H19 N3 O2 Cc1ccccc1O....
72 4TRJ ic50 = 0.89 uM 665 C17 H21 Br N2 O2 c1cc(cc(c1....
73 3FNF ic50 = 51 nM JPM C19 H14 Cl2 O2 c1ccc(cc1)....
74 4BQR ic50 = 0.2 uM IBH C16 H14 F2 N4 O2 S2 Cc1csc(n1)....
75 5VRM - 9JJ C35 H37 B F3 N7 O17 P2 B1(c2cc(cc....
76 4BQP Kd = 13.7 nM VMY C18 H16 F2 N6 O S2 Cc1csc(n1)....
77 5OIS ic50 = 500 nM 9WK C19 H18 Cl F N4 O Cc1cc(n(n1....
78 4OXK Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
79 5UGU Ki = 370 nM XTV C19 H16 N4 O2 c1ccc(c(c1....
80 5OIP ic50 = 79 uM 9WE C16 H20 N6 O c1cc(cnc1)....
81 4OYR Ki = 0.96 nM 1US C18 H21 Cl O2 CCCCCCc1cc....
82 4DTI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
83 3OF2 Kd = 4.7 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
84 3OEY Kd = 3.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
85 2AQI Kd = 32 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
86 5G0S ic50 = 0.065 uM EEH C33 H40 N4 O4 S Cc1c2ccccc....
87 2NV6 ic50 = 323 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
88 4U0K ic50 = 0.97 uM 744 C18 H23 Cl N2 O2 Cc1ccc(cc1....
89 4DRE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
90 4TRO Ki = 0.75 nM NAD ZID n/a n/a
91 2AQK Kd = 23 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
92 5OIF ic50 = 500 uM 9W5 C11 H13 N3 Cc1cc(n(n1....
93 5G0V ic50 = 5.917 uM JDD C24 H28 N6 O2 CNC(=O)CN(....
94 5G0T ic50 = 0.057 uM S72 C29 H35 F N6 O3 Cc1c(nnn1C....
95 2NTV Ki = 11 nM P1H C30 H38 N8 O15 P2 CCCc1cc(cc....
96 4OXY Ki = 129 nM 1TN C18 H21 N O4 CCCCCCc1cc....
97 2IEB - ZID C27 H30 N8 O15 P2 c1cnccc1C(....
98 3FNE ic50 = 29 nM 8PC C18 H13 Cl2 N O2 c1ccnc(c1)....
99 2B35 Ki = 0.22 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
100 4TZT ic50 = 23.12 uM 468 C18 H23 Cl N2 O2 Cc1c(cccc1....
101 4OXN Ki = 40 nM 1S5 C19 H26 N2 O2 CCCCCCC1=C....
102 5CP8 Ki = 1570.6 nM TCU C19 H24 O2 CCCCCCc1cc....
103 3OEW Kd = 1.5 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
104 1D7O - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
105 1CWU - NAD TDB n/a n/a
106 1ENO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
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 2WYV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
114 2WYW - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
115 2ZTV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
116 3LT4 Ki = 0.1 uM FB4 C12 H9 Cl2 N O2 c1cc(c(cc1....
117 3AM4 ic50 = 97 nM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
118 2O2Y Ki = 0.4 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
119 1VRW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
120 1UH5 - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
121 3AM3 Ki = 28 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
122 3LT1 Ki = 0.32 uM FT2 C13 H9 Cl3 O2 c1cc(c(cc1....
123 4IGE ic50 = 0.25 uM CHJ C16 H11 Cl O4 CC1=CC(=O)....
124 2OL4 ic50 = 440 nM JPN C21 H18 Cl2 O2 c1ccc(cc1)....
125 3LT0 Ki = 0.18 uM FT1 C13 H8 Cl2 O3 c1cc(c(cc1....
126 3AM5 Ki = 38 nM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
127 4IGF ic50 = 6 uM CHV C15 H9 Cl O5 c1cc2c(cc1....
128 1ZK1 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
129 2WSB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
130 5CG1 - NAD BBN n/a n/a
131 5CG2 - NAD CJ3 n/a n/a
132 5OVL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
133 5YCS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
134 2QIO ic50 = 3.6 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
135 3OJF ic50 = 0.06 uM IMJ C23 H24 N4 O2 Cc1c(c2ccc....
136 5YCR - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
137 3OIG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
138 4O1M - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
139 3OID - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
140 2PD4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
141 2PD3 - TCL C12 H7 Cl3 O2 c1cc(c(cc1....
142 1EDO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
143 4Q9N ic50 = 0.95 uM 0WE C22 H23 N3 O3 Cc1c2ccccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: JA1; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 JA1 1 1
2 1TN 0.591549 0.960784
3 P1F 0.514286 0.641509
4 JUS 0.48 0.607843
Ligand no: 2; Ligand: NAP; Similar ligands found: 123
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 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 PAP 0.451613 0.931507
46 A2D 0.445378 0.945205
47 AN2 0.442623 0.932432
48 7L1 0.441558 0.777778
49 ADP PO3 0.44 0.944444
50 SAP 0.44 0.896104
51 AGS 0.44 0.896104
52 M33 0.439024 0.906667
53 AR6 AR6 0.438849 0.945205
54 BA3 0.438017 0.945205
55 OAD 0.43609 0.92
56 ADP BMA 0.43609 0.92
57 DQV 0.435714 0.958904
58 HEJ 0.435484 0.945205
59 ATP 0.435484 0.945205
60 OOB 0.435115 0.958904
61 B4P 0.434426 0.945205
62 AP5 0.434426 0.945205
63 GAP 0.433071 0.92
64 0WD 0.432432 0.922078
65 2A5 0.432 0.87013
66 5FA 0.432 0.945205
67 AQP 0.432 0.945205
68 AT4 0.430894 0.907895
69 00A 0.428571 0.909091
70 DAL AMP 0.427481 0.932432
71 CA0 0.427419 0.92
72 ADP ALF 0.426357 0.871795
73 ALF ADP 0.426357 0.871795
74 9X8 0.425373 0.871795
75 ACP 0.424 0.92
76 NAJ PZO 0.423841 0.897436
77 9SN 0.423358 0.897436
78 ADP VO4 0.423077 0.932432
79 VO4 ADP 0.423077 0.932432
80 WAQ 0.422222 0.884615
81 V3L 0.421875 0.945205
82 ACQ 0.421875 0.92
83 ADQ 0.421053 0.92
84 AR6 0.420635 0.918919
85 APR 0.420635 0.918919
86 ATP A A A 0.42029 0.958333
87 CO7 0.419753 0.786517
88 3OD 0.419118 0.92
89 1ZZ 0.419118 0.841463
90 DLL 0.41791 0.958904
91 AD9 0.417323 0.92
92 NAX 0.416667 0.875
93 OVE 0.416667 0.857143
94 MYR AMP 0.416058 0.841463
95 AV2 0.415385 0.868421
96 A3P 0.414634 0.944444
97 NNR 0.414414 0.72973
98 OMR 0.413793 0.831325
99 6YZ 0.412214 0.92
100 ANP 0.410853 0.92
101 A1R 0.410448 0.860759
102 ABM 0.409836 0.893333
103 A 0.408333 0.944444
104 AMP 0.408333 0.944444
105 SON 0.408 0.933333
106 PPS 0.407692 0.829268
107 5AL 0.407692 0.932432
108 NAI 0.406897 0.909091
109 7D3 0.406504 0.857143
110 ADX 0.404762 0.829268
111 ATF 0.40458 0.907895
112 3UK 0.404412 0.945946
113 TYR AMP 0.404255 0.921053
114 AMP DBH 0.404255 0.894737
115 139 0.402685 0.875
116 50T 0.401575 0.906667
117 SRP 0.401515 0.907895
118 A A 0.40146 0.972222
119 B5V 0.40146 0.933333
120 A3R 0.4 0.860759
121 3AM 0.4 0.90411
122 B5M 0.4 0.921053
123 FA5 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4D42; Ligand: NAP; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4d42.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
1 1V35 NAI 36.8794
Pocket No.: 2; Query (leader) PDB : 4D42; Ligand: W0I; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 4d42.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
1 1V35 NAI 36.8794
Pocket No.: 3; Query (leader) PDB : 4D42; Ligand: W0I; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4d42.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4D42; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4d42.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4D42; Ligand: W0I; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4d42.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4D42; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4d42.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4D42; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4d42.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4D42; Ligand: W0I; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4d42.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4D42; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 4d42.bio2) has 47 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4D42; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 4d42.bio2) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 4D42; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 4d42.bio2) has 45 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 4D42; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 4d42.bio2) has 50 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 4D42; Ligand: W0I; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 4d42.bio2) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 4D42; Ligand: W0I; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 4d42.bio2) has 47 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 4D42; Ligand: W0I; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 15) in the query (biounit: 4d42.bio2) has 50 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 16; Query (leader) PDB : 4D42; Ligand: W0I; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 16) in the query (biounit: 4d42.bio2) has 45 residues
No: Leader PDB Ligand Sequence Similarity
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