Structure of PDB 4gw6 Chain A Binding Site BS01

Receptor Information
>4gw6 Chain A (length=144) Species: 11698 (Human immunodeficiency virus type 1 (NEW YORK-5 ISOLATE)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKL
AGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPESMNKELKKIIG
QVRDQAEHLKTAVQMAVFIHNKKRKGGGYSAGERIVDIIATDIQ
Ligand information
Ligand IDLF2
InChIInChI=1S/C22H21BrClNO3/c1-12-18(20(21(26)27)28-22(2,3)4)19(13-5-8-15(24)9-6-13)16-11-14(23)7-10-17(16)25-12/h5-11,20H,1-4H3,(H,26,27)/t20-/m0/s1
InChIKeyUXIVWMINNPGARX-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(c2cc(ccc2n1)Br)c3ccc(cc3)Cl)C(C(=O)O)OC(C)(C)C
OpenEye OEToolkits 1.7.6Cc1c(c(c2cc(ccc2n1)Br)c3ccc(cc3)Cl)[C@@H](C(=O)O)OC(C)(C)C
ACDLabs 12.01O=C(O)C(OC(C)(C)C)c1c(c2cc(Br)ccc2nc1C)c3ccc(Cl)cc3
CACTVS 3.370Cc1nc2ccc(Br)cc2c(c3ccc(Cl)cc3)c1[C@H](OC(C)(C)C)C(O)=O
CACTVS 3.370Cc1nc2ccc(Br)cc2c(c3ccc(Cl)cc3)c1[CH](OC(C)(C)C)C(O)=O
FormulaC22 H21 Br Cl N O3
Name(2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](tert-butoxy)ethanoic acid
ChEMBLCHEMBL3259895
DrugBank
ZINCZINC000098209106
PDB chain4gw6 Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4gw6 The A128T Resistance Mutation Reveals Aberrant Protein Multimerization as the Primary Mechanism of Action of Allosteric HIV-1 Integrase Inhibitors.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		Q95 A128 W132
Binding residue
(residue number reindexed from 1)		Q41 A74 W78
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.20,IC50=0.63uM
BindingDB: IC50=1.7e+2nM
Enzymatic activity
Enzyme Commision number 2.7.7.-
2.7.7.49: RNA-directed DNA polymerase.
2.7.7.7: DNA-directed DNA polymerase.
3.1.-.-
3.1.13.2: exoribonuclease H.
3.1.26.13: retroviral ribonuclease H.
3.4.23.16: HIV-1 retropepsin.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
Biological Process
GO:0015074 DNA integration

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4gw6, PDBe:4gw6, PDBj:4gw6
PDBsum4gw6
PubMed23615903
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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