Structure of PDB 1s1v Chain A Binding Site BS01

Receptor Information
>1s1v 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]
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKI
GPENPYNTPVFAIKTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGIKKKK
SVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWK
GSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEE
LRQHLLRWGLTTPKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVN
DIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAE
NREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYA
RMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEY
WQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKA
GYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGI
IQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAH
Ligand information
Ligand IDTNK
InChIInChI=1S/C22H24N2O3/c1-16(2)20-19(13-17-9-5-3-6-10-17)24(22(26)23-21(20)25)15-27-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,25,26)
InChIKeyKSAAUHMSLCPIEX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)C1=C(Cc2ccccc2)N(COCc3ccccc3)C(=O)NC1=O
ACDLabs 10.04O=C1C(=C(N(C(=O)N1)COCc2ccccc2)Cc3ccccc3)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C1=C(N(C(=O)NC1=O)COCc2ccccc2)Cc3ccccc3
FormulaC22 H24 N2 O3
Name6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL
ChEMBLCHEMBL436546
DrugBankDB08634
ZINCZINC000003580965
PDB chain1s1v 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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PDB1s1v Crystal structures of HIV-1 reverse transcriptases mutated at codons 100, 106 and 108 and mechanisms of resistance to non-nucleoside inhibitors
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I100 K101 K103 V106 Y181 Y188 G190 P225 W229 L234 H235 P236 Y318
Binding residue
(residue number reindexed from 1)		I96 K97 K99 V102 Y177 Y184 G186 P220 W224 L229 H230 P231 Y313
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:1s1v, PDBe:1s1v, PDBj:1s1v
PDBsum1s1v
PubMed15095972
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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