Structure of PDB 4e1m Chain A Binding Site BS01

Receptor Information
>4e1m Chain A (length=148) 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
ELKKIIGQVRDQAEHLKTAVQMAVFIHNKKRKGGYSAGERIVDIIATD
Ligand information
Ligand IDTQ2
InChIInChI=1S/C24H27NO3/c1-14-11-12-17(13-15(14)2)21-18-9-7-8-10-19(18)25-16(3)20(21)22(23(26)27)28-24(4,5)6/h7-13,22H,1-6H3,(H,26,27)/t22-/m0/s1
InChIKeyHGSMBBVZYWHGQB-QFIPXVFZSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C(OC(C)(C)C)c1c(c2ccccc2nc1C)c3ccc(c(c3)C)C
CACTVS 3.370Cc1ccc(cc1C)c2c3ccccc3nc(C)c2[C@H](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 1.7.6Cc1ccc(cc1C)c2c3ccccc3nc(c2C(C(=O)O)OC(C)(C)C)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1C)c2c3ccccc3nc(c2[C@@H](C(=O)O)OC(C)(C)C)C
CACTVS 3.370Cc1ccc(cc1C)c2c3ccccc3nc(C)c2[CH](OC(C)(C)C)C(O)=O
FormulaC24 H27 N O3
Name(2S)-tert-butoxy[4-(3,4-dimethylphenyl)-2-methylquinolin-3-yl]ethanoic acid
ChEMBLCHEMBL5277931
DrugBank
ZINCZINC000095921140
PDB chain4e1m 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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PDB4e1m New Class of HIV-1 Integrase (IN) Inhibitors with a Dual Mode of Action.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A169 E170 H171 T174
Binding residue
(residue number reindexed from 1)		A113 E114 H115 T118
Annotation score1
Binding affinityMOAD: ic50=215nM
PDBbind-CN: -logKd/Ki=7.26,IC50=55nM
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:4e1m, PDBe:4e1m, PDBj:4e1m
PDBsum4e1m
PubMed22535962
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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