Structure of PDB 6um8 Chain B Binding Site BS01

Receptor Information
>6um8 Chain B (length=141) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLA
GRWPVKTVHTDNGSNFTSTTVKAACEWAGIKQEFGVIESMNKELKKIIGQ
VRDQAEHLKTAVQMAVFIHNKKRKGYSAGERIVDIIATDIQ
Ligand information
Ligand IDQCG
InChIInChI=1S/C29H30FN3O4/c1-16-19-12-9-13-36-26(19)21(30)14-20(16)25-24(27(28(34)35)37-29(3,4)5)17(2)31-23-15-22(32-33(23)25)18-10-7-6-8-11-18/h6-8,10-11,14-15,27H,9,12-13H2,1-5H3,(H,34,35)/t27-/m0/s1
InChIKeyTZXRURYHFBZSGH-MHZLTWQESA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2(c1c(OCCC1)c(F)cc2c5c(c(C)nc4cc(c3ccccc3)nn45)C(C(O)=O)OC(C)(C)C)C
OpenEye OEToolkits 2.0.7Cc1c(cc(c2c1CCCO2)F)c3c(c(nc4n3nc(c4)c5ccccc5)C)[C@@H](C(=O)O)OC(C)(C)C
CACTVS 3.385Cc1nc2cc(nn2c(c3cc(F)c4OCCCc4c3C)c1[C@H](OC(C)(C)C)C(O)=O)c5ccccc5
OpenEye OEToolkits 2.0.7Cc1c(cc(c2c1CCCO2)F)c3c(c(nc4n3nc(c4)c5ccccc5)C)C(C(=O)O)OC(C)(C)C
CACTVS 3.385Cc1nc2cc(nn2c(c3cc(F)c4OCCCc4c3C)c1[CH](OC(C)(C)C)C(O)=O)c5ccccc5
FormulaC29 H30 F N3 O4
Name(2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
ChEMBLCHEMBL4454255
DrugBank
ZINC
PDB chain6um8 Chain A Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6um8 Discovery and Optimization of Novel Pyrazolopyrimidines as Potent and Orally Bioavailable Allosteric HIV-1 Integrase Inhibitors.
Resolution2.33 Å
Binding residue
(original residue number in PDB)		Q95 T124 T125 A128 W132
Binding residue
(residue number reindexed from 1)		Q40 T69 T70 A73 W77
Annotation score1
Binding affinityMOAD: Ki=0.17uM
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:6um8, PDBe:6um8, PDBj:6um8
PDBsum6um8
PubMed32081010
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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