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Receptor
PDB id Resolution Class Description Source Keywords
1BAI 2.4 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF ROUS SARCOMA VIRUS PROTEASE IN COMPLEX INHIBITOR ROUS SARCOMA VIRUS PROTEIN-MEDIATED INTERACTION VIRAL MATURATION HYDROLASE-HYINHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR SPECIFICITY OF RETROVIRAL PROT BIOCHEMISTRY V. 37 4518 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0Q4 A:125;
Valid;
none;
Ki = 20 nM
833.053 C40 H70 N11 O8 CCCC[...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1BAI 2.4 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF ROUS SARCOMA VIRUS PROTEASE IN COMPLEX INHIBITOR ROUS SARCOMA VIRUS PROTEIN-MEDIATED INTERACTION VIRAL MATURATION HYDROLASE-HYINHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR SPECIFICITY OF RETROVIRAL PROT BIOCHEMISTRY V. 37 4518 1998
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 62 families.
1 1BAI Ki = 20 nM 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 1BAI Ki = 20 nM 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 1BAI Ki = 20 nM 0Q4 C40 H70 N11 O8 CCCC[C@@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0Q4; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 0Q4 1 1
2 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.414013 0.790323
3 SER SER ILE GLU PHE ALA ARG LEU 0.405229 0.847458
4 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.403974 0.790323
5 SER GLU ILE GLU PHE ALA ARG LEU 0.403974 0.862069
6 ARG VAL LEU PHE GLU ALA MET 0.401316 0.894737
7 ALA GLN PHE SER ALA SER ALA SER ARG 0.4 0.79661
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1BAI; Ligand: 0Q4; Similar sites found with APoc: 112
This union binding pocket(no: 1) in the query (biounit: 1bai.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 1OGX EQU None
2 2B6N ALA PRO THR None
3 5X80 SAL None
4 5JDA AMP None
5 2AK3 AMP None
6 4K79 GAL A2G None
7 3KIF GDL None
8 6D5X 5AD 1.6129
9 3DUV KDO 1.6129
10 5HCT 61P 2.41935
11 1IZE IVA VAL VAL STA ALA STA 2.41935
12 6HT0 GQ8 2.41935
13 4AP9 1PS 2.41935
14 2WPB ZZI 2.41935
15 5XSS XYP 2.41935
16 3EW2 BTN 2.41935
17 1EQ2 ADQ 2.41935
18 3QVI K95 3.22581
19 1ZAP A70 4.03226
20 3EMY IVA VAL VAL STA ALA STA 4.03226
21 4TQK NAG 4.03226
22 3FXU TSU 4.03226
23 4AUA 4AU 4.83871
24 5FPE 3TR 4.83871
25 5Z7B VNL 4.83871
26 1V8B ADN 4.83871
27 2WQ4 SFU 5.12821
28 3D91 REM 5.64516
29 1FQ5 0GM 5.64516
30 1CZI PRO PHI SMC NOR 5.64516
31 5YIC 8VO 5.64516
32 6EOM ALA LYS 5.64516
33 2BJU IH4 5.64516
34 2QX0 PH2 5.64516
35 5VE5 GSH 5.64516
36 3O9L LPN 5.64516
37 1UP7 G6P 5.64516
38 3IVV ASP GLU VAL THR SER THR THR SER SER SER 5.64516
39 1SQL GUN 5.64516
40 4ZL4 4PK 6.45161
41 1WKR IVA VAL VAL STA ALA STA 6.45161
42 1QS8 IVA VAL VAL STA ALA STA 6.45161
43 6HQD SRT 6.45161
44 1KAE NAD 6.45161
45 6EJ2 B7E 6.45161
46 3JYY PPV 6.45161
47 2WW4 ADP 6.45161
48 1F4X MGS 6.45161
49 4JBL MET 7.25806
50 1QH5 GSH 7.25806
51 3IHB GLU 7.25806
52 3OYW TDG 7.25806
53 5AB1 BCD TA5 HP6 MAN 7.25806
54 5T52 A2G 7.25806
55 5T52 NGA 7.25806
56 2H6T IVA VAL VAL STA ALA STA 8.06452
57 4GID 0GH 8.06452
58 5O2N FLC 8.06452
59 4ARU TLA 8.06452
60 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 8.87097
61 4ER2 IVA VAL VAL STA ALA STA 8.87097
62 5TE1 7A2 8.87097
63 3U1T MLI 9.67742
64 1GPJ CIT 9.67742
65 5MB4 NDG 9.67742
66 3ZKN WZV 10.4839
67 3FV3 IVA VAL VAL STA ALA STA 10.4839
68 3ZKI WZV 10.4839
69 3ZLQ 6T9 10.4839
70 4FHT DHB 10.4839
71 2ZZV LAC 10.4839
72 4TR1 GSH 10.8696
73 1QRP HH0 11.2903
74 4ZJS 4P0 11.2903
75 1LYB IVA VAL VAL STA ALA STA 11.3402
76 4D4U FUC GAL NAG 13.7097
77 1J71 THR ILE THR SER 13.7097
78 5EO8 TFU 13.7097
79 4D52 GXL 13.7097
80 5W3Y ACO 13.7097
81 5EVY SAL 14.5161
82 5W3X ACO 14.5161
83 1J84 BGC BGC BGC BGC 15.3226
84 6AM8 TRP 15.3226
85 3K6V CIT 16.9355
86 1WB4 SXX 16.9355
87 6DXS HJ7 16.9355
88 4QM9 CYS 18.5484
89 2QZX IVA VAL VAL STA ALA STA 22.5806
90 3SM2 478 29.8387
91 3FSM 2NC 38.7097
92 3KA2 2NC 38.7097
93 6FIV 3TL 39.823
94 4Q5M ROC 40.3226
95 1FMB HYB 42.3077
96 3WSJ MK1 43.9655
97 3GGU 017 44.4444
98 3MWS 017 47.4747
99 4NJS G08 47.4747
100 3T3C 017 47.4747
101 4NPT 017 47.4747
102 4YHQ G10 48.4848
103 3NWQ 2NC 48.4848
104 5T2Z 017 48.4848
105 2AZC 3TL 48.4848
106 4L1A AB1 48.4848
107 2P3B 3TL 49.4949
108 2P3C 3TL 49.4949
109 6C8X BVR 49.4949
110 3S43 478 49.4949
111 2FXD DR7 49.4949
112 2O4N TPV 49.4949
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