Structure of PDB 2won Chain A Binding Site BS01

Receptor Information
>2won 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
KKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLP
QGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRT
KIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKD
SWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAE
LELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLK
TGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWET
WWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRET
KLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQ
YALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDK
LVSAGIR
Ligand information
Ligand IDZZE
InChIInChI=1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3
InChIKeyMCPUZZJBAHRIPO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04N#Cc2cc(Oc1c(nn(c1CC)CCO)CC)cc(C#N)c2
OpenEye OEToolkits 1.6.1CCc1c(c(n(n1)CCO)CC)Oc2cc(cc(c2)C#N)C#N
CACTVS 3.352CCc1nn(CCO)c(CC)c1Oc2cc(cc(c2)C#N)C#N
FormulaC17 H18 N4 O2
Name5-{[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy}benzene-1,3-dicarbonitrile
ChEMBLCHEMBL571987
DrugBankDB11649
ZINCZINC000001912267
PDB chain2won Chain A Residue 1558 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2won Lersivirine: A Non-Nucleoside Reverse Transcriptase Inhibitor with Activity Against Drug- Resistant Human Immunodeficiency Virus-1.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L100 K103 V106 V108 Y188 G190 F227 W229 L234 H235 P236 Y318
Binding residue
(residue number reindexed from 1)		L100 K103 V106 V108 Y188 G190 F227 W229 L234 H235 P236 Y318
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.20,Kd=624nM
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:2won, PDBe:2won, PDBj:2won
PDBsum2won
PubMed20660667
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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