Receptor
PDB id Resolution Class Description Source Keywords
3qio 1.4 Å EC: 3.4.23.16 CRYSTAL STRUCTURE OF HIV-1 RNASE H WITH ENGINEERED E. COLI L HYDROXY QUINAZOLINEDIONE INHIBITOR HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 GRSUBTYPE B, ESCHERICHIA COLI (STRAIN K12), HUMAN IMMUNODEFICVIRUS TYPE 1 GROUP M SUBTYPE B (ISOLATE HXB2) RNASE H HIV-1 INHIBITOR NUCLEASE TRANSFERASE HYDROLASE-COMPLEX
Ref.: STRUCTURAL AND BINDING ANALYSIS OF PYRIMIDINOL CARB ACID AND N-HYDROXY QUINAZOLINEDIONE HIV-1 RNASE H INHIBITORS. ANTIMICROB.AGENTS CHEMOTHER. V. 55 2905 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:1;
A:2;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
54.938 Mn [Mn+2...
QID A:700;
 Valid;
 none;
 Kd = 144 nM
318.305 C14 H10 N2 O5 S c1ccc...
SO4 A:3;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QIN 1.7 Å EC: 3.4.23.16 CRYSTAL STRUCTURE OF HIV-1 RNASE H P15 WITH ENGINEERED E. CO AND PYRIMIDINOL CARBOXYLIC ACID INHIBITOR HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 GRSUBTYPE B, ESCHERICHIA COLI (STRAIN K12), HUMAN IMMUNODEFICVIRUS TYPE 1 GROUP M SUBTYPE B (ISOLATE HXB2) RNASE H HIV-1 INHIBITOR NUCLEASE TRANSFERASE HYDROLASE-COMPLEX
Ref.: STRUCTURAL AND BINDING ANALYSIS OF PYRIMIDINOL CARB ACID AND N-HYDROXY QUINAZOLINEDIONE HIV-1 RNASE H INHIBITORS. ANTIMICROB.AGENTS CHEMOTHER. V. 55 2905 2011
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 3QIN Kd = 136 nM P1Y C13 H11 Br N2 O5 COc1ccc(cc....
2 3HYF ic50 = 1.2 uM ON1 C12 H8 Cl2 N2 O4 c1cc(c(cc1....
3 3QIO Kd = 144 nM QID C14 H10 N2 O5 S c1ccc(cc1)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 3QIN Kd = 136 nM P1Y C13 H11 Br N2 O5 COc1ccc(cc....
2 3HYF ic50 = 1.2 uM ON1 C12 H8 Cl2 N2 O4 c1cc(c(cc1....
3 3QIO Kd = 144 nM QID C14 H10 N2 O5 S c1ccc(cc1)....
4 3K2P Kd = 6 uM JTH C10 H12 O3 CC(C)C1=CC....
5 4QAG ic50 = 4.8 uM F95 C11 H8 O6 c1cc(c(c2c....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 3QIN Kd = 136 nM P1Y C13 H11 Br N2 O5 COc1ccc(cc....
2 3HYF ic50 = 1.2 uM ON1 C12 H8 Cl2 N2 O4 c1cc(c(cc1....
3 3QIO Kd = 144 nM QID C14 H10 N2 O5 S c1ccc(cc1)....
4 3K2P Kd = 6 uM JTH C10 H12 O3 CC(C)C1=CC....
5 4QAG ic50 = 4.8 uM F95 C11 H8 O6 c1cc(c(c2c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: QID; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 QID 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: QID; Similar ligands found: 27
No: Ligand Similarity coefficient
1 14X 0.9364
2 P9L 0.9352
3 62P 0.9136
4 M62 0.9048
5 TQT 0.9031
6 ZW2 0.8993
7 F91 0.8989
8 U03 0.8938
9 WDT 0.8914
10 5YE 0.8906
11 RO3 0.8884
12 1CE 0.8864
13 SAQ 0.8846
14 RO8 0.8813
15 10H 0.8747
16 0RU 0.8745
17 BFS 0.8701
18 0HY 0.8695
19 7JB 0.8683
20 0SL 0.8660
21 B7U 0.8640
22 6U5 0.8627
23 QRP 0.8586
24 21X 0.8577
25 RO5 0.8570
26 GAJ 0.8567
27 0SZ 0.8528
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QIN; Ligand: P1Y; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3qin.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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