Structure of PDB 3isn Chain C Binding Site BS01

Receptor Information
>3isn Chain C (length=556) 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]
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKI
GPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGL
KKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLP
QGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRT
KIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKD
SWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAE
LELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLK
TGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWET
WWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRET
KLGKAGYVTNKGRQKVVPLTNTTNQKTQLQAIYLALQDSGLEVNIVTDSQ
YALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDK
LVSAGI
Ligand information
Ligand IDEDM
InChIInChI=1S/C9H13N3O2S/c1-5-7-6-8(12(2)3)11-9(10-7)15(4,13)14/h5-6H,1H2,2-4H3
InChIKeyLWXYVFFCCMAZFC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CN(C)c1cc(C=C)nc(n1)[S](C)(=O)=O
ACDLabs 11.02O=S(=O)(c1nc(\C=C)cc(n1)N(C)C)C
OpenEye OEToolkits 1.7.0CN(C)c1cc(nc(n1)S(=O)(=O)C)C=C
FormulaC9 H13 N3 O2 S
Name6-ethenyl-N,N-dimethyl-2-(methylsulfonyl)pyrimidin-4-amine
ChEMBL
DrugBank
ZINC
PDB chain3isn Chain C Residue 561 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3isn Crystal Structure of HIV-1 Reverse Transcriptase Bound to a Non-Nucleoside Inhibitor with a Novel Mechanism of Action
Resolution2.5 Å
Binding residue
(original residue number in PDB)		M230 G231 K263 W266
Binding residue
(residue number reindexed from 1)		M230 G231 K263 W266
Annotation score1
Binding affinityMOAD: Ki=8nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3isn, PDBe:3isn, PDBj:3isn
PDBsum3isn
PubMed20135654
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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