Structure of PDB 1s1t Chain A Binding Site BS01

Receptor Information
>1s1t Chain A (length=534) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGP
ENPYNTPVFAIKWRKLVDFRELNKRTQDFWEVQLGIPHPAGIKKKKSVTV
LDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPA
IFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQH
LLRWGLTTPKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQK
LVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREI
LKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRG
AHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQAT
WIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVT
NRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQ
PDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIG
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 chain1s1t 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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PDB1s1t Crystal structures of HIV-1 reverse transcriptases mutated at codons 100, 106 and 108 and mechanisms of resistance to non-nucleoside inhibitors
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I100 K101 K103 V106 V179 Y181 Y188 G190 F227 W229 L234 H235
Binding residue
(residue number reindexed from 1)		I92 K93 K95 V98 V171 Y173 Y180 G182 F218 W220 L225 H226
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:1s1t, PDBe:1s1t, PDBj:1s1t
PDBsum1s1t
PubMed15095972
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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