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Receptor
PDB id Resolution Class Description Source Keywords
1A5V 1.9 Å EC: 2.7.7.49 ASV INTEGRASE CORE DOMAIN WITH HIV-1 INTEGRASE INHIBITOR Y3 CATION ROUS SARCOMA VIRUS (STRAIN SCHMIDT-RUPORGANISM_TAXID: 11889 HYDROLASE ENDONUCLEASE HIV-1 INTEGRASE INHIBITOR
Ref.: STRUCTURE OF THE CATALYTIC DOMAIN OF AVIAN SARCOMA INTEGRASE WITH A BOUND HIV-1 INTEGRASE-TARGETED INH PROC.NATL.ACAD.SCI.USA V. 95 4831 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:2;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
Y3 A:1;
Valid;
none;
ic50 = 800 uM
361.348 C12 H11 N O8 S2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1A5V 1.9 Å EC: 2.7.7.49 ASV INTEGRASE CORE DOMAIN WITH HIV-1 INTEGRASE INHIBITOR Y3 CATION ROUS SARCOMA VIRUS (STRAIN SCHMIDT-RUPORGANISM_TAXID: 11889 HYDROLASE ENDONUCLEASE HIV-1 INTEGRASE INHIBITOR
Ref.: STRUCTURE OF THE CATALYTIC DOMAIN OF AVIAN SARCOMA INTEGRASE WITH A BOUND HIV-1 INTEGRASE-TARGETED INH PROC.NATL.ACAD.SCI.USA V. 95 4831 1998
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1A5V ic50 = 800 uM Y3 C12 H11 N O8 S2 CC(=O)Nc1c....
2 1A5X - Y3 C12 H11 N O8 S2 CC(=O)Nc1c....
3 1A5W - Y3 C12 H11 N O8 S2 CC(=O)Nc1c....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 families.
1 1A5V ic50 = 800 uM Y3 C12 H11 N O8 S2 CC(=O)Nc1c....
2 1A5X - Y3 C12 H11 N O8 S2 CC(=O)Nc1c....
3 1A5W - Y3 C12 H11 N O8 S2 CC(=O)Nc1c....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 families.
1 1A5V ic50 = 800 uM Y3 C12 H11 N O8 S2 CC(=O)Nc1c....
2 1A5X - Y3 C12 H11 N O8 S2 CC(=O)Nc1c....
3 1A5W - Y3 C12 H11 N O8 S2 CC(=O)Nc1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: Y3; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 Y3 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1A5V; Ligand: Y3; Similar sites found with APoc: 92
This union binding pocket(no: 1) in the query (biounit: 1a5v.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2FNU PMP UD1 None
2 3N0Y APC None
3 1AV5 AP2 None
4 6GD6 EVB None
5 1U1W 3HA 1.26582
6 2WSB NAD 1.26582
7 5K8B PDG 1.26582
8 3WSJ MK1 1.72414
9 4JWH SAH 1.89873
10 5UAV TFB 1.89873
11 5UAV NDP 1.89873
12 2Z81 PCJ 2.53165
13 6GNA FAD 2.53165
14 2WTX UDP 2.53165
15 4KIB SAH 2.53165
16 2WTX VDO 2.53165
17 1LLU NAD 2.53165
18 1JG3 ADN 2.53165
19 4GA6 AMP 3.16456
20 1V9N NDP 3.16456
21 2ZRU FMN 3.16456
22 5MGZ SAH 3.16456
23 3L9W AMP 3.16456
24 2Q4H AMP 3.16456
25 6CI7 ACP 3.16456
26 2XFH CL6 3.16456
27 4YWA 4J9 3.30579
28 4Q86 AMP 3.79747
29 6F68 GSH 3.79747
30 6F68 4EU 3.79747
31 1EFV AMP 3.79747
32 1QMG APX 3.79747
33 3AY6 BGC 3.79747
34 6H1U ASP 3.79747
35 5EH0 5NW 3.79747
36 6DVH FMN 4.43038
37 4XB2 HSE 4.43038
38 6APL C5P 4.43038
39 1QRP HH0 4.43038
40 1XTP SAI 4.43038
41 1DCP HBI 4.80769
42 1UPF URF 5.06329
43 3FHR P4O 5.06329
44 2RFZ CTR 5.06329
45 3GDH SAH 5.06329
46 5O96 SAM 5.06329
47 5ME4 HP4 5.6962
48 4XF6 ADP 5.6962
49 4XF6 INS 5.6962
50 4XF6 LIP 5.6962
51 2HGS ADP 5.6962
52 5TZ6 7OD 5.6962
53 4WOE 3S5 6.32911
54 2AOT SAH 6.32911
55 1JQD SAH 6.32911
56 4ZAH T5K 6.32911
57 2WPX ACO 6.32911
58 3QXG TLA 6.96203
59 4MSG 2C6 6.96203
60 1CZI PRO PHI SMC NOR 6.96203
61 1T57 FMN 6.96203
62 3FV3 IVA VAL VAL STA ALA STA 7.59494
63 6EMU SAM 7.59494
64 1XPK HMG 8.22785
65 1WKR IVA VAL VAL STA ALA STA 8.22785
66 4JX1 CAH 8.86076
67 2OD9 A1R NCA 8.86076
68 4G17 0VN 8.86076
69 2PQB GG9 9.49367
70 5DOZ NDP 9.49367
71 3SUD SUE 10.1266
72 5UKL SIX 10.1266
73 2RDT 2RD 10.1266
74 5LRT ADP 10.7595
75 4X7R NTO 12.0253
76 4X7R UDP 12.0253
77 4X7R 3YW 12.0253
78 2TPI ILE VAL 12.0253
79 4D9M 0JO 12.0253
80 2EWM NAD 12.0253
81 5U5G NAP 12.6582
82 3VZS NAP 14.557
83 1FLJ GSH 14.557
84 4W6Z 8ID 15.1899
85 1K1Y MAL 15.8228
86 1WA5 GTP 15.8228
87 4LHD GLY 16.4557
88 5GM1 SAH 16.4557
89 4F97 VDO 20.8861
90 4B0T ADP 21.519
91 6DO3 PRO PRO PRO MET ALA GLY GLY 22.1519
92 3DR4 G4M 29.1139
Pocket No.: 2; Query (leader) PDB : 1A5V; Ligand: Y3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1a5v.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1A5V; Ligand: Y3; Similar sites found with APoc: 3
This union binding pocket(no: 3) in the query (biounit: 1a5v.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4M73 SAH 1.89873
2 4M73 M72 1.89873
3 4NEC SAH 6.32911
Pocket No.: 4; Query (leader) PDB : 1A5V; Ligand: Y3; 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: 1a5v.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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