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Receptor
PDB id Resolution Class Description Source Keywords
3QIN 1.7 Å EC: 3.1.26.4 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
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...
P1Y A:700;
Valid;
none;
Kd = 136 nM
355.141 C13 H11 Br N2 O5 COc1c...
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: 3.1.26.4 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 3 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 2 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 2 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
Ligand no: 1; Ligand: P1Y; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 P1Y 1 1
2 ON1 0.560606 0.907407
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: 50
This union binding pocket(no: 1) in the query (biounit: 3qin.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1YUC EPH None
2 2BES RES None
3 3ASZ C5P 2.66667
4 3UMV FAD 2.66667
5 3A51 VDY 2.66667
6 1GRN GDP 3.33333
7 1RM6 PCD 4
8 1E2S CSN 4
9 6D59 FVJ 4.66667
10 6D5H FV7 4.66667
11 4CRL C1I 4.66667
12 6D56 FVM 4.66667
13 1TUF AZ1 4.66667
14 5A1T OXM 4.66667
15 6D5G FVD 4.66667
16 3PB9 1BN 4.66667
17 1N62 MCN 4.66667
18 3GF4 FAD 5.33333
19 3GF4 UPG 5.33333
20 3NJ4 NAD 5.33333
21 3C56 PH4 6
22 2W2X GSP 6.45161
23 2ZJ1 ARJ 7.33333
24 2ZJ1 NAD 7.33333
25 4YC7 GNP 7.33333
26 3TKA SAM 7.33333
27 1TKB N1T 7.33333
28 1X9I G6Q 8
29 3MTW M3R 8.66667
30 3PF7 MLA 8.66667
31 1TLL NAP 8.66667
32 2GAG FAD 9.09091
33 2GAG FOA 9.09091
34 4ZOH MCN 9.33333
35 3AMN CBI 9.33333
36 3AMN CBK 9.33333
37 5W8Q BU4 9.33333
38 4KVL PLM 9.33333
39 1EWF PC1 9.33333
40 4YSX FAD 10
41 2CJA ATP 11.3333
42 3GAY P6T 11.3333
43 3ZJ0 ACO 12
44 5GUE GGS 12
45 4D8N 0HM 14
46 6GBX S77 14
47 4IV9 FAD 19.3333
48 1U26 IHS 19.3333
49 5XGX DAS DLY 20
50 1O69 X04 28.6667
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