Structure of PDB 4b3o Chain A Binding Site BS03

Receptor Information
>4b3o Chain A (length=540) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPE
NPYNTPVFVDFRELNKKTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYF
SVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTK
ILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTT
PDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNW
ASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHG
VYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVK
QLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWVPEWEF
VNTPPLVKLWYQLEKEPIVGAETFYVDGAASRETKLGKAGYVTNKGRQKV
VTLTDTTNQKTELQAIHLALQDSGLEVNIVTDSQYALGIIQAQPDQSESE
LVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGI
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 chain4b3o Chain A Residue 1557 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4b3o Complexes of HIV-1 RT, Nnrti and RNA/DNA Hybrid Reveal a Structure Compatible with RNA Degradation
Resolution3.3 Å
Binding residue
(original residue number in PDB)		L100 K101 V106 Y181 Y188 F227
Binding residue
(residue number reindexed from 1)		L84 K85 V90 Y165 Y172 F211
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4b3o, PDBe:4b3o, PDBj:4b3o
PDBsum4b3o
PubMed23314251
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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