Structure of PDB 1rt6 Chain A Binding Site BS01

Receptor Information
>1rt6 Chain A (length=539) 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
GPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGL
KKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLP
QGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRT
KIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKD
SWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAE
LELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLK
TGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWET
WWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRET
KLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQ
YALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAH
Ligand information
Ligand IDUC3
InChIInChI=1S/C14H18ClNO3S/c1-8(2)18-13(17)11-7-10(5-6-12(11)15)16-14(20)19-9(3)4/h5-9H,1-4H3,(H,16,20)
InChIKeyAXTNFJKQZPETJA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)OC(=S)Nc1ccc(Cl)c(c1)C(=O)OC(C)C
ACDLabs 10.04O=C(OC(C)C)c1cc(ccc1Cl)NC(=S)OC(C)C
OpenEye OEToolkits 1.5.0CC(C)OC(=O)c1cc(ccc1Cl)NC(=S)OC(C)C
FormulaC14 H18 Cl N O3 S
Name1-METHYL ETHYL 2-CHLORO-5-[[[(1-METHYLETHOXY)THIOOXO]METHYL]AMINO]-BENZOATE;
UC38
ChEMBLCHEMBL440510
DrugBankDB08681
ZINCZINC000003870524
PDB chain1rt6 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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PDB1rt6 Crystal structures of HIV-1 reverse transcriptase in complex with carboxanilide derivatives.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L100 K101 K103 V106 Y188 W229 Y318
Binding residue
(residue number reindexed from 1)		L100 K101 K103 V106 Y188 W229 Y318
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:1rt6, PDBe:1rt6, PDBj:1rt6
PDBsum1rt6
PubMed9772165
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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