Structure of PDB 7taz Chain A Binding Site BS01

Receptor Information
>7taz Chain A (length=556) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKIS
KIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPA
GLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNV
LPQGWKGSPAIFQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQH
RTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPE
KDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEE
AELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKN
LKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETW
ETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANR
ETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTD
SQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQV
DKLVSA
Ligand information
Ligand IDVM5
InChIInChI=1S/C21H13BrCl2FN3O4S/c22-16-3-1-12(20(25)21(16)32-14-6-11(10-26)5-13(23)8-14)7-19(29)28-18-4-2-15(9-17(18)24)33(27,30)31/h1-6,8-9H,7H2,(H,28,29)(H2,27,30,31)
InChIKeySBUUICLVCQQMFP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1S(=O)(=O)N)Cl)NC(=O)Cc2ccc(c(c2F)Oc3cc(cc(c3)Cl)C#N)Br
CACTVS 3.385N[S](=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(c3)C#N)c2F)c(Cl)c1
ACDLabs 12.01Brc1ccc(CC(=O)Nc2ccc(cc2Cl)S(N)(=O)=O)c(F)c1Oc1cc(C#N)cc(Cl)c1
FormulaC21 H13 Br Cl2 F N3 O4 S
Name2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-sulfamoylphenyl)acetamide
ChEMBLCHEMBL4438269
DrugBank
ZINCZINC000043172139
PDB chain7taz Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7taz Crystal structure of HIV-1 reverse transcriptase (RT) in complex with VM-1500A, a non-nucleoside RT inhibitor
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L100 K102 K103 K104 S105 V106 Y181 Y188 P225 F227 W229 L234 H235 P236 Y318
Binding residue
(residue number reindexed from 1)		L102 K104 K105 K106 S107 V108 Y183 Y190 P227 F229 W231 L236 H237 P238 Y320
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:7taz, PDBe:7taz, PDBj:7taz
PDBsum7taz
PubMed
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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