Structure of PDB 1ikx Chain A Binding Site BS01

Receptor Information
>1ikx Chain A (length=557) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKI
GPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGL
KKNKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLP
QGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRT
KIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKD
SWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAE
LELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLK
TGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWET
WWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRET
KLGKAGYVTNKGRQKVVPLTNTTNQKTQLQAIYLALQDSGLEVNIVTDSQ
YALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDK
LVSAGIR
Ligand information
Ligand IDPNU
InChIInChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1
InChIKeyATCRIOJPQXDFNY-ZETCQYMHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(c1cc2ccoc2cn1)Sc3nc(cc(n3)Cl)N
CACTVS 3.341C[C@H](Sc1nc(N)cc(Cl)n1)c2cc3ccoc3cn2
OpenEye OEToolkits 1.5.0C[C@@H](c1cc2ccoc2cn1)Sc3nc(cc(n3)Cl)N
CACTVS 3.341C[CH](Sc1nc(N)cc(Cl)n1)c2cc3ccoc3cn2
ACDLabs 10.04Clc1nc(nc(N)c1)SC(c2ncc3occc3c2)C
FormulaC13 H11 Cl N4 O S
Name6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PYRIMIDIN-4-YLAMINE
ChEMBLCHEMBL280541
DrugBankDB08414
ZINC
PDB chain1ikx Chain A Residue 2000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ikx Structural basis for the inhibitory efficacy of efavirenz (DMP-266), MSC194 and PNU142721 towards the HIV-1 RT K103N mutant.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		P95 K101 N103 Y181 Y188 F227 W229 L234 Y318
Binding residue
(residue number reindexed from 1)		P95 K101 N103 Y181 Y188 F227 W229 L234 Y318
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.15,IC50=7.0nM
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
GO:0003964 RNA-directed DNA polymerase activity
GO:0004523 RNA-DNA hybrid ribonuclease activity
Biological Process
GO:0006278 RNA-templated DNA biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1ikx, PDBe:1ikx, PDBj:1ikx
PDBsum1ikx
PubMed11895437
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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