Structure of PDB 4nyf Chain B Binding Site BS01

Receptor Information
>4nyf Chain B (length=140) Species: 82834 (Human immunodeficiency virus type 1 lw12.3 isolate) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLA
GRWPVKTIHTDNGSNFTSATVKAACDWAGIKQEDGIPYNPESMNKELKKI
IGQVRDQAEHLKTAVQMAVFIHNKKRYSAGERIVDIIATD
Ligand information
Ligand ID4BI
InChIInChI=1S/C22H22ClNO3/c1-13-18(20(21(25)26)27-22(2,3)4)19(14-9-11-15(23)12-10-14)16-7-5-6-8-17(16)24-13/h5-12,20H,1-4H3,(H,25,26)/t20-/m0/s1
InChIKeyBCLKGXWEVQRUHG-FQEVSTJZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1nc2ccccc2c(c3ccc(Cl)cc3)c1[C@H](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 1.7.6Cc1c(c(c2ccccc2n1)c3ccc(cc3)Cl)C(C(=O)O)OC(C)(C)C
OpenEye OEToolkits 1.7.6Cc1c(c(c2ccccc2n1)c3ccc(cc3)Cl)[C@@H](C(=O)O)OC(C)(C)C
CACTVS 3.385Cc1nc2ccccc2c(c3ccc(Cl)cc3)c1[CH](OC(C)(C)C)C(O)=O
ACDLabs 12.01O=C(O)C(OC(C)(C)C)c1c(c2ccccc2nc1C)c3ccc(Cl)cc3
FormulaC22 H22 Cl N O3
Name(2S)-tert-butoxy[4-(4-chlorophenyl)-2-methylquinolin-3-yl]ethanoic acid
ChEMBLCHEMBL3259898
DrugBank
ZINCZINC000098208482
PDB chain4nyf Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nyf Discovery of BI 224436, a Noncatalytic Site Integrase Inhibitor (NCINI) of HIV-1.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Q95 L102 T125 A128 A129 W132
Binding residue
(residue number reindexed from 1)		Q40 L47 T70 A73 A74 W77
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.31,Kd=49nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4nyf, PDBe:4nyf, PDBj:4nyf
PDBsum4nyf
PubMed24900852
UniProtP0C6F2|POL_HV1LW Gag-Pol polyprotein (Gene Name=gag-pol)

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