Structure of PDB 6bsi Chain A Binding Site BS03

Receptor Information
>6bsi Chain A (length=543) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPE
NPYNTPVFKLVDFRELNKKTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDA
YFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSM
TKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGL
TTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKL
NWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPV
HGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTND
VKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWVPEW
EFVNTPPLVKLWYQLEKEPIVGAETFYVDGAASRETKLGKAGYVTNKGRQ
KVVTLTDTTNQKTELQAIHLALQDSGLEVNIVTDSQYALGIIQAQPDQSE
SELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIR
Ligand information
Ligand IDEFZ
InChIInChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
InChIKeyXPOQHMRABVBWPR-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)[C@@](OC(=O)N2)(C#CC3CC3)C(F)(F)F
CACTVS 3.370FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC3CC3
ACDLabs 12.01FC(F)(F)C3(C#CC1CC1)OC(=O)Nc2c3cc(Cl)cc2
CACTVS 3.370FC(F)(F)[C]1(OC(=O)Nc2ccc(Cl)cc12)C#CC3CC3
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)C(OC(=O)N2)(C#CC3CC3)C(F)(F)F
FormulaC14 H9 Cl F3 N O2
Name(-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE;
DMP-266;
Efavirenz
ChEMBLCHEMBL223228
DrugBankDB00625
ZINCZINC000002020233
PDB chain6bsi 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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PDB6bsi Structure of HIV-1 reverse transcriptase cleaving RNA in an RNA/DNA hybrid.
Resolution3.25 Å
Binding residue
(original residue number in PDB)		L100 K101 V106 Y181 Y188 W229 L234 Y318
Binding residue
(residue number reindexed from 1)		L86 K87 V92 Y167 Y174 W215 L220 Y304
Annotation score1
Binding affinityBindingDB: IC50=25nM,Ki=30nM
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:6bsi, PDBe:6bsi, PDBj:6bsi
PDBsum6bsi
PubMed29295939
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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