Structure of PDB 5hrr Chain A Binding Site BS01

Receptor Information
>5hrr Chain A (length=140) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLA
GRWPVKTIHTDNGSNFTSNSVKAACWWAGIKQEGVVESMNKELKKIIGQV
RDQAEHLKTAVQMAVFIHNKKRKGYSAGERIVDIIATDIQ
Ligand information
Ligand ID65P
InChIInChI=1S/C31H32F2N2O4/c1-17-20-7-6-14-38-25(20)11-9-21(17)27-22-12-13-35(16-19-8-10-23(32)24(33)15-19)29(22)34-18(2)26(27)28(30(36)37)39-31(3,4)5/h8-13,15,28H,6-7,14,16H2,1-5H3,(H,36,37)/t28-/m0/s1
InChIKeyFCHYUVWFDGOTFV-NDEPHWFRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1nc2n(Cc3ccc(F)c(F)c3)ccc2c(c4ccc5OCCCc5c4C)c1[C@H](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 2.0.4Cc1c(ccc2c1CCCO2)c3c4ccn(c4nc(c3[C@@H](C(=O)O)OC(C)(C)C)C)Cc5ccc(c(c5)F)F
OpenEye OEToolkits 2.0.4Cc1c(ccc2c1CCCO2)c3c4ccn(c4nc(c3C(C(=O)O)OC(C)(C)C)C)Cc5ccc(c(c5)F)F
CACTVS 3.385Cc1nc2n(Cc3ccc(F)c(F)c3)ccc2c(c4ccc5OCCCc5c4C)c1[CH](OC(C)(C)C)C(O)=O
ACDLabs 12.01c1cc(F)c(cc1Cn3c2nc(C)c(c(c2cc3)c5ccc4OCCCc4c5C)C(OC(C)(C)C)C(=O)O)F
FormulaC31 H32 F2 N2 O4
Name(2S)-tert-butoxy[1-(3,4-difluorobenzyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
ChEMBL
DrugBank
ZINCZINC000207550478
PDB chain5hrr Chain A Residue 307 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5hrr Structural Basis for Inhibitor-Induced Aggregation of HIV Integrase.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		A169 E170 H171 T174 M178
Binding residue
(residue number reindexed from 1)		A104 E105 H106 T109 M113
Annotation score1
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
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Biological Process
External links
PDB RCSB:5hrr, PDBe:5hrr, PDBj:5hrr
PDBsum5hrr
PubMed27935939
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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