Structure of PDB 1jlg Chain A Binding Site BS01

Receptor Information
>1jlg Chain A (length=531) Species: 11706 (HIV-1 M:B_HXB2R) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIG
PENPYNTPVFAIKKKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTV
LDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPA
IFQSSMTKILEPFRKQNPDIVIYQYMDDLCVGSDLEIGQHRTKIEELRQH
LLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQ
KLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENRE
ILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMR
GAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQA
TWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYV
TNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQA
QPDQSESELVNQIIEQLIKKEKVYLAWVPAH
Ligand information
Ligand IDUC1
InChIInChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)
InChIKeyYZHIXLCGPOTQNB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(cco1)C(=S)Nc2ccc(c(c2)OCC=C(C)C)Cl
ACDLabs 10.04S=C(Nc1ccc(Cl)c(OC\C=C(/C)C)c1)c2c(occ2)C
CACTVS 3.341CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl
FormulaC17 H18 Cl N O2 S
Name2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE;
UC781
ChEMBLCHEMBL54893
DrugBankDB05871
ZINCZINC000006069063
PDB chain1jlg Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jlg Structural mechanisms of drug resistance for mutations at codons 181 and 188 in HIV-1 reverse transcriptase and the improved resilience of second generation non-nucleoside inhibitors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L100 K101 V179 Y181 A188 F227 L234 Y318
Binding residue
(residue number reindexed from 1)		L92 K93 V171 Y173 A180 F219 L226 Y310
Annotation score1
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:1jlg, PDBe:1jlg, PDBj:1jlg
PDBsum1jlg
PubMed11575933
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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