Structure of PDB 1rt7 Chain A Binding Site BS01

Receptor Information
>1rt7 Chain A (length=536) Species: 11706 (HIV-1 M:B_HXB2R) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPE
NPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKK
KSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGW
KGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIE
ELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWT
VNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELEL
AENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGK
YARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWT
EYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLG
KAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYAL
GIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAH
Ligand information
Ligand IDUC4
InChIInChI=1S/C16H18ClNO4S/c1-9(2)22-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)21-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)
InChIKeyFMQGUMRNTBJHEA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)OC(=O)c1cc(NC(=O)C2=C(C)OCCS2)ccc1Cl
ACDLabs 10.04O=C(C=1SCCOC=1C)Nc2cc(C(=O)OC(C)C)c(Cl)cc2
OpenEye OEToolkits 1.5.0CC1=C(SCCO1)C(=O)Nc2ccc(c(c2)C(=O)OC(C)C)Cl
FormulaC16 H18 Cl N O4 S
Name1-METHYL ETHYL 1-CHLORO-5-[[(5,6DIHYDRO-2-METHYL-1,4-OXATHIIN-3-YL)CARBONYL]AMINO]BENZOATE;
UC84
ChEMBLCHEMBL190729
DrugBankDB08682
ZINCZINC000001492540
PDB chain1rt7 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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PDB1rt7 Crystal structures of HIV-1 reverse transcriptase in complex with carboxanilide derivatives.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L100 K101 K103 V106 V179 Y181 Y188 G190 F227 W229 Y318
Binding residue
(residue number reindexed from 1)		L97 K98 K100 V103 V176 Y178 Y185 G187 F224 W226 Y315
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1rt7, PDBe:1rt7, PDBj:1rt7
PDBsum1rt7
PubMed9772165
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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