Structure of PDB 2jle Chain B Binding Site BS01

Receptor Information
>2jle Chain B (length=415) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGP
ENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKK
KKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQG
WKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKI
EELRQHLLRWGLTTPMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKL
NWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPV
HGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTND
VKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEW
EFVNTPPLVKLWYQL
Ligand information
Ligand IDI15
InChIInChI=1S/C16H9FN4O/c1-9-15-14(21-20-9)3-2-13(17)16(15)22-12-5-10(7-18)4-11(6-12)8-19/h2-6H,1H3,(H,20,21)
InChIKeyJYAHFMKZJRVTDT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c2c(ccc(c2Oc3cc(cc(c3)C#N)C#N)F)[nH]n1
ACDLabs 10.04N#Cc3cc(Oc1c(F)ccc2c1c(nn2)C)cc(C#N)c3
CACTVS 3.341Cc1n[nH]c2ccc(F)c(Oc3cc(cc(c3)C#N)C#N)c12
FormulaC16 H9 F N4 O
Name5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile
ChEMBLCHEMBL473119
DrugBankDB07935
ZINCZINC000040915356
PDB chain2jle Chain A Residue 1546 [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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PDB2jle Novel Indazole Non-Nucleoside Reverse Transcriptase Inhibitors Using Molecular Hybridization Based on Crystallographic Overlays.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Q428 L429
Binding residue
(residue number reindexed from 1)		Q414 L415
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.42,IC50=384nM
Enzymatic activity
Enzyme Commision number 3.1.26.13: retroviral ribonuclease H.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0003964 RNA-directed DNA polymerase activity
GO:0004190 aspartic-type endopeptidase activity
GO:0004519 endonuclease activity
GO:0004523 RNA-DNA hybrid ribonuclease activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0006278 RNA-templated DNA biosynthetic process
GO:0006508 proteolysis
GO:0015074 DNA integration

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2jle, PDBe:2jle, PDBj:2jle
PDBsum2jle
PubMed19175319
UniProtQ72547

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