Receptor
PDB id Resolution Class Description Source Keywords
4QAG 1.71 Å EC: 3.1.26.4 STRUCTURE OF A DIHYDROXYCOUMARIN ACTIVE-SITE INHIBITOR IN CO THE RNASE H DOMAIN OF HIV-1 REVERSE TRANSCRIPTASE HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 RNASE H INHIBITOR STRUCTURE-BASED DRUG DESIGN ACTIVE SITETRANSFERASE DIHYDROXYCOUMARIN ANALOGS DIHYDROXY-BENZOPYRODERIVATIVES DIVALENT CATION CHELATOR AIDS REVERSE TRANSCPROTEIN-INHIBITOR COMPLEX HYDROLASE-HYDROLASE INHIBITOR CO
Ref.: STRUCTURE OF A DIHYDROXYCOUMARIN ACTIVE-SITE INHIBI COMPLEX WITH THE RNASE H DOMAIN OF HIV-1 REVERSE TRANSCRIPTASE AND STRUCTURE-ACTIVITY ANALYSIS OF IN ANALOGS. J.MOL.BIOL. V. 426 2617 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
F95 B:603;
A:603;
Valid;
Valid;
none;
none;
ic50 = 4.8 uM
236.178 C11 H8 O6 c1cc(...
MN A:601;
B:601;
B:602;
A:602;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QAG 1.71 Å EC: 3.1.26.4 STRUCTURE OF A DIHYDROXYCOUMARIN ACTIVE-SITE INHIBITOR IN CO THE RNASE H DOMAIN OF HIV-1 REVERSE TRANSCRIPTASE HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 RNASE H INHIBITOR STRUCTURE-BASED DRUG DESIGN ACTIVE SITETRANSFERASE DIHYDROXYCOUMARIN ANALOGS DIHYDROXY-BENZOPYRODERIVATIVES DIVALENT CATION CHELATOR AIDS REVERSE TRANSCPROTEIN-INHIBITOR COMPLEX HYDROLASE-HYDROLASE INHIBITOR CO
Ref.: STRUCTURE OF A DIHYDROXYCOUMARIN ACTIVE-SITE INHIBI COMPLEX WITH THE RNASE H DOMAIN OF HIV-1 REVERSE TRANSCRIPTASE AND STRUCTURE-ACTIVITY ANALYSIS OF IN ANALOGS. J.MOL.BIOL. V. 426 2617 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3K2P Kd = 6 uM JTH C10 H12 O3 CC(C)C1=CC....
2 4QAG ic50 = 4.8 uM F95 C11 H8 O6 c1cc(c(c2c....
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: F95; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 F95 1 1
2 KOM 0.403226 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QAG; Ligand: F95; Similar sites found: 16
This union binding pocket(no: 1) in the query (biounit: 4qag.bio2) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2UZI GTP 0.01683 0.42255 None
2 4HBM 0Y7 0.009305 0.40767 None
3 3Q72 GNP 0.007945 0.40003 3.00752
4 4MKF AP5 0.009199 0.448 5.26316
5 2RHO GSP 0.01796 0.4247 5.84615
6 3HQP ATP 0.005731 0.4366 6.01504
7 3PMD 11A 0.009439 0.41863 6.01504
8 1ZC3 GNP 0.0222 0.40759 6.01504
9 3NT6 FAD 0.02995 0.41615 7.5188
10 4DV8 0LX 0.01497 0.41347 7.5188
11 3CV7 C2U 0.02692 0.41233 7.5188
12 3CV7 NAP 0.02601 0.41233 7.5188
13 4MKG AP5 0.009933 0.43545 8.27068
14 3HRD MCN 0.01408 0.40286 12.0301
15 3FB4 AP5 0.0181 0.42043 14.2857
16 1N62 MCN 0.009483 0.42088 16.5414
Pocket No.: 2; Query (leader) PDB : 4QAG; Ligand: F95; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4qag.bio3) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4QAG; Ligand: F95; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4qag.bio3) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4QAG; Ligand: F95; Similar sites found: 4
This union binding pocket(no: 4) in the query (biounit: 4qag.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Z0A GDP 0.02295 0.40271 None
2 2AEL SAZ 0.01517 0.40362 2.25564
3 2A9K GDP 0.0124 0.41876 6.76692
4 1UAD GNP 0.01992 0.41853 18.1818
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