Structure of PDB 4e1n Chain A Binding Site BS01

Receptor Information
>4e1n Chain A (length=146) 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]
CSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLA
GRWPVKTVHTDNGSNFTSATVKAACWWAGIKQEFGIPNPQSQGVIESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKYSAGERIVDIIATD
Ligand information
Ligand IDTQX
InChIInChI=1S/C26H28FNO4/c1-14-16-10-8-12-31-23(16)19(27)13-18(14)22-17-9-6-7-11-20(17)28-15(2)21(22)24(25(29)30)32-26(3,4)5/h6-7,9,11,13,24H,8,10,12H2,1-5H3,(H,29,30)/t24-/m0/s1
InChIKeyFPVPQIOUSAJQDM-DEOSSOPVSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1nc2ccccc2c(c3cc(F)c4OCCCc4c3C)c1[C@H](OC(C)(C)C)C(O)=O
CACTVS 3.370Cc1nc2ccccc2c(c3cc(F)c4OCCCc4c3C)c1[CH](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 1.7.6Cc1c(cc(c2c1CCCO2)F)c3c4ccccc4nc(c3C(C(=O)O)OC(C)(C)C)C
OpenEye OEToolkits 1.7.6Cc1c(cc(c2c1CCCO2)F)c3c4ccccc4nc(c3[C@@H](C(=O)O)OC(C)(C)C)C
ACDLabs 12.01O=C(O)C(OC(C)(C)C)c4c(nc1c(cccc1)c4c3cc(F)c2OCCCc2c3C)C
FormulaC26 H28 F N O4
Name(2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid
ChEMBLCHEMBL2180481
DrugBank
ZINCZINC000095575709
PDB chain4e1n 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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PDB4e1n New Class of HIV-1 Integrase (IN) Inhibitors with a Dual Mode of Action.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Q168 A169 E170 H171 T174 M178
Binding residue
(residue number reindexed from 1)		Q112 A113 E114 H115 T118 M122
Annotation score1
Binding affinityMOAD: ic50=19nM
PDBbind-CN: -logKd/Ki=7.17,IC50=67nM
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:4e1n, PDBe:4e1n, PDBj:4e1n
PDBsum4e1n
PubMed22535962
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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