Structure of PDB 1jlc Chain A Binding Site BS01

Receptor Information
>1jlc Chain A (length=535) 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
GPENPYNTPVFAIKKKKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSV
TVLDVGDAYFSVPLDEDFRKYTAFTIPSIIRYQYNVLPQGWKGSPAIFQS
SMTKILEPFRKQNPDIVICQYMDDLYVGSDLEIGQHRTKIEELRQHLLRW
GLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVG
KLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKE
PVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHT
NDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIP
EWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRG
RQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQ
SESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQ
Ligand information
Ligand IDFTC
InChIInChI=1S/C15H16ClFN4OS/c1-2-22-12-6-8-18-11(14(12)17)5-7-19-15(23)21-13-4-3-10(16)9-20-13/h3-4,6,8-9H,2,5,7H2,1H3,(H2,19,20,21,23)
InChIKeyVEBKSFPYWMOUBR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCOc1ccnc(CCNC(=S)Nc2ccc(Cl)cn2)c1F
ACDLabs 10.04S=C(Nc1ncc(Cl)cc1)NCCc2nccc(OCC)c2F
OpenEye OEToolkits 1.5.0CCOc1ccnc(c1F)CCNC(=S)Nc2ccc(cn2)Cl
FormulaC15 H16 Cl F N4 O S
NameN-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-PYRIDYL]-THIOUREA
ChEMBL
DrugBankDB07797
ZINCZINC000003873315
PDB chain1jlc 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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PDB1jlc 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.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L100 K101 V106 V179 C181 Y188 W229 L234 H235 Y318
Binding residue
(residue number reindexed from 1)		L94 K95 V100 V167 C169 Y176 W217 L222 H223 Y306
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:1jlc, PDBe:1jlc, PDBj:1jlc
PDBsum1jlc
PubMed11575933
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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