Structure of PDB 4ojr Chain A Binding Site BS01

Receptor Information
>4ojr Chain A (length=131) Species: 11678 (Human immunodeficiency virus type 1 BH10) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGR
WPVKTIHTDNGSNFTSATVKAACWWAGIKQGVVESMNKELKKIIGQVRDQ
AEHLKTAVQMAVFIHNKKSAGERIVDIIATD
Ligand information
Ligand ID2SQ
InChIInChI=1S/C26H28FNO5/c1-14-15-11-8-12-32-22(15)19(27)13-18(14)20-16-9-6-7-10-17(16)24(29)28(5)21(20)23(25(30)31)33-26(2,3)4/h6-7,9-10,13,23H,8,11-12H2,1-5H3,(H,30,31)/t23-/m0/s1
InChIKeyLDALHHGVIZRJPA-QHCPKHFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)c2ccccc2C(=C1[CH](OC(C)(C)C)C(O)=O)c3cc(F)c4OCCCc4c3C
CACTVS 3.385CN1C(=O)c2ccccc2C(=C1[C@H](OC(C)(C)C)C(O)=O)c3cc(F)c4OCCCc4c3C
ACDLabs 12.01O=C(O)C(OC(C)(C)C)C=4N(C(=O)c1ccccc1C=4c3cc(F)c2OCCCc2c3C)C
OpenEye OEToolkits 1.7.6Cc1c(cc(c2c1CCCO2)F)C3=C(N(C(=O)c4c3cccc4)C)C(C(=O)O)OC(C)(C)C
OpenEye OEToolkits 1.7.6Cc1c(cc(c2c1CCCO2)F)C3=C(N(C(=O)c4c3cccc4)C)[C@@H](C(=O)O)OC(C)(C)C
FormulaC26 H28 F N O5
Name(2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-1,2-dihydroisoquinolin-3-yl]ethanoic acid
ChEMBL
DrugBank
ZINCZINC000098208262
PDB chain4ojr Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4ojr Allosteric Inhibition of Human Immunodeficiency Virus Integrase: LATE BLOCK DURING VIRAL REPLICATION AND ABNORMAL MULTIMERIZATION INVOLVING SPECIFIC PROTEIN DOMAINS.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		A169 E170 H171 T174 M178
Binding residue
(residue number reindexed from 1)		A101 E102 H103 T106 M110
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.42,IC50~38nM
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:4ojr, PDBe:4ojr, PDBj:4ojr
PDBsum4ojr
PubMed24904063
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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