Receptor
PDB id Resolution Class Description Source Keywords
4FS3 1.8 Å EC: 1.3.1.10 CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS ENOYL-ACP REDUCTA COMPLEX WITH NADP AND AFN-1252 STAPHYLOCOCCUS AUREUS SUBSP. AUREUS ROSSMANN FOLD SHORT CHAIN DEHYDROGENASE NADPH BINDING OXIDOREDUCTASE
Ref.: MODE OF ACTION, IN VITRO ACTIVITY, AND IN VIVO EFFI AFN-1252, A SELECTIVE ANTISTAPHYLOCOCCAL FABI INHIB ANTIMICROB.AGENTS CHEMOTHER. V. 56 5865 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0WD A:301;
Valid;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
0WE A:302;
Valid;
none;
Ki = 12.8 nM
377.436 C22 H23 N3 O3 Cc1c2...
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: 0WD; Similar ligands found: 274
No: Ligand ECFP6 Tc MDL keys Tc
1 0WD 1 1
2 NDP 0.827273 1
3 NAI 0.814815 0.986842
4 NMN AMP PO4 0.672131 0.948052
5 PAP 0.622642 0.907895
6 AP0 0.609756 0.948718
7 PPS 0.590909 0.811765
8 1DG 0.589552 1
9 DG1 0.589552 1
10 NPW 0.582677 0.962025
11 A3P 0.580952 0.894737
12 NZQ 0.565891 0.987013
13 NAX 0.555556 0.949367
14 80F 0.548872 0.914634
15 A22 0.543103 0.934211
16 ETB 0.540741 0.797753
17 DCA 0.540741 0.788889
18 EAD 0.539568 0.949367
19 0T1 0.532847 0.788889
20 6V0 0.53125 0.974026
21 TXP 0.530303 0.924051
22 PUA 0.525547 0.9125
23 P1H 0.524476 0.925926
24 COA 0.521739 0.788889
25 A2R 0.521368 0.909091
26 A2D 0.518519 0.921053
27 TXE 0.515385 0.935897
28 NA7 0.512397 0.886076
29 XNP 0.511111 0.949367
30 30N 0.510638 0.72449
31 CAO 0.510638 0.763441
32 AMX 0.510638 0.797753
33 COS 0.510638 0.771739
34 3AM 0.509434 0.857143
35 ATR 0.508772 0.894737
36 SAP 0.508772 0.875
37 AGS 0.508772 0.875
38 TXD 0.507692 0.911392
39 CMX 0.507042 0.788889
40 SCO 0.507042 0.788889
41 3OD 0.504065 0.897436
42 FAM 0.503497 0.771739
43 FCX 0.503497 0.763441
44 ACO 0.503497 0.763441
45 OXK 0.503448 0.771739
46 IVC 0.503401 0.78022
47 1VU 0.5 0.763441
48 HAX 0.5 0.771739
49 CAJ 0.496599 0.771739
50 FYN 0.496552 0.788889
51 3KK 0.496552 0.771739
52 BA3 0.495495 0.921053
53 IRC 0.493333 0.78022
54 3HC 0.493243 0.78022
55 1HE 0.493243 0.755319
56 BCO 0.493243 0.771739
57 A1S 0.493243 0.771739
58 MLC 0.493243 0.771739
59 CA6 0.493151 0.70297
60 SOP 0.493151 0.771739
61 COK 0.493151 0.771739
62 MCD 0.493151 0.771739
63 NJP 0.492647 0.923077
64 ATP 0.491228 0.921053
65 HEJ 0.491228 0.921053
66 ADP 0.491071 0.921053
67 B4P 0.491071 0.921053
68 AP5 0.491071 0.921053
69 CAA 0.489933 0.78022
70 MCA 0.489933 0.763441
71 CO6 0.489796 0.771739
72 CMC 0.489796 0.771739
73 NMX 0.489796 0.731959
74 NAJ PZO 0.489209 0.924051
75 AQP 0.486957 0.921053
76 AR6 0.486957 0.896104
77 APR 0.486957 0.896104
78 5FA 0.486957 0.921053
79 AN2 0.486726 0.909091
80 MC4 0.486667 0.787234
81 SCD 0.486486 0.788889
82 2MC 0.486486 0.795699
83 APU 0.485075 0.923077
84 HGG 0.483444 0.771739
85 YE1 0.48 0.8
86 COO 0.48 0.791209
87 PAX 0.479167 0.902439
88 A C A C 0.478571 0.876543
89 50T 0.478261 0.884615
90 HXC 0.477124 0.755319
91 SCA 0.476821 0.771739
92 2CP 0.476821 0.763441
93 25L 0.47619 0.934211
94 OAD 0.475806 0.897436
95 NAJ PYZ 0.475524 0.879518
96 SRP 0.475 0.8625
97 ANP 0.474576 0.897436
98 UP5 0.473684 0.948052
99 BYC 0.473684 0.791209
100 1GZ 0.473684 0.782609
101 COW 0.473684 0.782609
102 CA8 0.473684 0.72
103 COF 0.473684 0.755319
104 2KQ 0.473684 0.755319
105 AT4 0.473684 0.886076
106 3CP 0.473684 0.771739
107 ADQ 0.471545 0.897436
108 A1R 0.471545 0.841463
109 4AD 0.471545 0.875
110 CO8 0.470968 0.755319
111 1CZ 0.470968 0.763441
112 BCA 0.470588 0.782609
113 FAQ 0.470588 0.791209
114 4CA 0.470588 0.782609
115 AD9 0.470085 0.897436
116 M33 0.469565 0.884615
117 CA0 0.469565 0.897436
118 A2P 0.469027 0.881579
119 ATP A A A 0.46875 0.883117
120 4KX 0.468354 0.824176
121 HDC 0.468354 0.755319
122 U A C C 0.468085 0.8875
123 5F9 0.467949 0.755319
124 ST9 0.467949 0.755319
125 MFK 0.467949 0.755319
126 MYA 0.467949 0.755319
127 DCC 0.467949 0.755319
128 UCC 0.467949 0.755319
129 GRA 0.467532 0.771739
130 ADJ 0.467153 0.879518
131 ACP 0.465517 0.897436
132 0ET 0.464968 0.755319
133 TGC 0.464516 0.763441
134 9X8 0.464 0.851852
135 25A 0.463415 0.921053
136 A U 0.463235 0.898734
137 ACQ 0.462185 0.897436
138 DQV 0.462121 0.934211
139 CS8 0.462025 0.747368
140 CIC 0.461538 0.771739
141 PRX 0.461538 0.82716
142 2NE 0.461538 0.774194
143 S0N 0.461538 0.791209
144 CCQ 0.461538 0.739583
145 2A5 0.461538 0.85
146 A3R 0.459677 0.841463
147 NHM 0.459119 0.755319
148 UOQ 0.459119 0.755319
149 NHW 0.459119 0.755319
150 0FQ 0.458599 0.791209
151 4CO 0.458599 0.782609
152 5AL 0.458333 0.884615
153 ADX 0.456897 0.811765
154 MRR 0.45625 0.755319
155 MRS 0.45625 0.755319
156 00A 0.456 0.864198
157 4TC 0.455882 0.924051
158 01A 0.455696 0.757895
159 YNC 0.453416 0.782609
160 WCA 0.45283 0.793478
161 1CV 0.45283 0.771739
162 A A A 0.452381 0.8375
163 F8G 0.451807 0.797872
164 OOB 0.451613 0.909091
165 6YZ 0.45082 0.897436
166 8Z2 0.450617 0.765957
167 A 0.45045 0.894737
168 AMP 0.45045 0.894737
169 ODP 0.45 0.936709
170 WAQ 0.448819 0.841463
171 LAD 0.448819 0.821429
172 A A 0.448819 0.896104
173 OMR 0.448529 0.813953
174 PAJ 0.448 0.843373
175 AMO 0.448 0.886076
176 HFQ 0.447205 0.774194
177 FA5 0.446154 0.886076
178 YAP 0.446154 0.875
179 U A A U 0.445946 0.935897
180 2AM 0.445455 0.87013
181 FYA 0.445312 0.860759
182 1ZZ 0.445312 0.802326
183 DLL 0.444444 0.909091
184 YLP 0.444444 0.784091
185 7D4 0.444444 0.8375
186 DAK 0.444444 0.784946
187 CNA 0.442857 0.910256
188 ATF 0.442623 0.886076
189 DND 0.441176 0.910256
190 NXX 0.441176 0.910256
191 3UK 0.440945 0.897436
192 8QN 0.44 0.884615
193 UCA 0.439306 0.774194
194 TYM 0.437956 0.886076
195 B5V 0.4375 0.886076
196 PR8 0.4375 0.811765
197 01K 0.437126 0.771739
198 APC 0.436975 0.886076
199 NHQ 0.436364 0.78022
200 B5M 0.435115 0.875
201 B5Y 0.435115 0.875
202 YLB 0.434783 0.784091
203 7D3 0.434783 0.8375
204 COT 0.434524 0.791209
205 BIS 0.434109 0.864198
206 ME8 0.434109 0.802326
207 PTJ 0.434109 0.853659
208 NB8 0.434109 0.853659
209 48N 0.433824 0.853659
210 NAP 0.432432 0.922078
211 A U C C 0.431373 0.876543
212 1HA 0.431138 0.774194
213 A G U 0.429487 0.86747
214 CA3 0.429412 0.791209
215 5SV 0.428571 0.788235
216 9SN 0.427481 0.853659
217 VO4 ADP 0.427419 0.860759
218 ADP VO4 0.427419 0.860759
219 LAQ 0.426471 0.802326
220 TAT 0.42623 0.886076
221 T99 0.42623 0.886076
222 ABM 0.426087 0.848101
223 T5A 0.425532 0.914634
224 139 0.425532 0.901235
225 UPA 0.42446 0.935897
226 YLC 0.42446 0.823529
227 SON 0.423729 0.886076
228 62F 0.42236 0.823529
229 4UU 0.422222 0.948052
230 AHX 0.421875 0.853659
231 SRA 0.421053 0.85
232 4UW 0.42029 0.9125
233 AU1 0.420168 0.897436
234 F2R 0.41958 0.825581
235 A12 0.418803 0.886076
236 AP2 0.418803 0.886076
237 TYR AMP 0.41791 0.851852
238 9ZD 0.417323 0.864198
239 9ZA 0.417323 0.864198
240 NA0 0.417219 0.910256
241 7L1 0.417219 0.763441
242 CA5 0.417143 0.757895
243 COD 0.416667 0.777778
244 OXT 0.416216 0.742268
245 A G U U 0.416149 0.86747
246 YLA 0.415493 0.804598
247 DTP 0.414634 0.8375
248 GAP 0.414634 0.85
249 BT5 0.413793 0.795455
250 AYB 0.412587 0.775281
251 TXA 0.412214 0.886076
252 AFH 0.411765 0.843373
253 7D5 0.410714 0.8125
254 TAP 0.410596 0.864198
255 ADP PO3 0.409836 0.87013
256 DAL AMP 0.409449 0.860759
257 AV2 0.408 0.848101
258 ADP BMA 0.407692 0.873418
259 4UV 0.407407 0.948052
260 G A A A 0.406897 0.853659
261 NAD 0.406897 0.909091
262 93P 0.40678 0.782609
263 BSJ 0.405405 0.765957
264 CO7 0.405063 0.791209
265 DAT 0.404959 0.8375
266 G3A 0.404412 0.9
267 DZD 0.40411 0.865854
268 93M 0.403315 0.782609
269 3AT 0.403226 0.896104
270 YLY 0.402685 0.775281
271 G5P 0.40146 0.9
272 A4P 0.401408 0.892857
273 NAE 0.4 0.875
274 XAH 0.4 0.802326
Ligand no: 2; Ligand: 0WE; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 0WE 1 1
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
APoc FAQ
Feedback