Structure of PDB 1jlq Chain A Binding Site BS01

Receptor Information
>1jlq Chain A (length=534) Species: 11706 (HIV-1 M:B_HXB2R) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKI
GPENPYNTPVFAIKKKDLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSV
TVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGS
PAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELR
QHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVND
IQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAEN
REILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYAR
MRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYW
QATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAG
YVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGII
QAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHK
Ligand information
Ligand IDSBN
InChIInChI=1S/C15H14N2O2S/c1-10-6-11(2)8-12(7-10)20(18,19)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3
InChIKeySWGDXLAZBZDUBR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1)S(=O)(=O)c2cccc(c2C#N)N)C
CACTVS 3.341Cc1cc(C)cc(c1)[S](=O)(=O)c2cccc(N)c2C#N
ACDLabs 10.04N#Cc1c(cccc1N)S(=O)(=O)c2cc(cc(c2)C)C
FormulaC15 H14 N2 O2 S
Name2-AMINO-6-(3,5-DIMETHYLPHENYL)SULFONYLBENZONITRILE
ChEMBLCHEMBL299001
DrugBankDB08528
ZINCZINC000000006471
PDB chain1jlq Chain A Residue 999 [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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PDB1jlq 2-Amino-6-arylsulfonylbenzonitriles as non-nucleoside reverse transcriptase inhibitors of HIV-1.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L100 K101 K103 V106 Y181 Y188 G190 W229 H235 Y318
Binding residue
(residue number reindexed from 1)		L94 K95 K97 V100 Y175 Y182 G184 W223 H229 Y312
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.15,IC50=0.007uM
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:1jlq, PDBe:1jlq, PDBj:1jlq
PDBsum1jlq
PubMed11384233
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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