Structure of PDB 3zsz Chain B Binding Site BS02

Receptor Information
>3zsz Chain B (length=149) Species: 12721 (Human immunodeficiency virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ
Ligand information
Ligand IDOM2
InChIInChI=1S/C22H26N2O5/c1-4-14(2)23-21(25)17-8-6-5-7-15(17)11-24(3)12-16-9-10-18-20(29-13-28-18)19(16)22(26)27/h5-10,14H,4,11-13H2,1-3H3,(H,23,25)(H,26,27)/p+1/t14-/m0/s1
InChIKeyLEXXIHURLIJXII-AWEZNQCLSA-O
SMILES
SoftwareSMILES
CACTVS 3.385CC[C@H](C)NC(=O)c1ccccc1C[NH+](C)Cc2ccc3OCOc3c2C(O)=O
CACTVS 3.385CC[CH](C)NC(=O)c1ccccc1C[NH+](C)Cc2ccc3OCOc3c2C(O)=O
OpenEye OEToolkits 2.0.7CC[C@H](C)NC(=O)c1ccccc1C[NH+](C)Cc2ccc3c(c2C(=O)O)OCO3
OpenEye OEToolkits 2.0.7CCC(C)NC(=O)c1ccccc1C[NH+](C)Cc2ccc3c(c2C(=O)O)OCO3
FormulaC22 H27 N2 O5
Name(R)-[2-[[(2S)-BUTAN-2-YL]CARBAMOYL]PHENYL]METHYL-[(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL]-METHYL-AZANIUM
ChEMBL
DrugBank
ZINC
PDB chain3zsz Chain B Residue 1216 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zsz Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Q168 A169 E170 H171 T174
Binding residue
(residue number reindexed from 1)		Q112 A113 E114 H115 T118
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.70,Kd>2000uM
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:3zsz, PDBe:3zsz, PDBj:3zsz
PDBsum3zsz
PubMed22808106
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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