Structure of PDB 1fk9 Chain A Binding Site BS01

Receptor Information
>1fk9 Chain A (length=520) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPE
NPYNTPVFAITKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTV
LDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPA
IFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQH
LLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQ
KLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENRE
ILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMR
GAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQA
TWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDAGYVTNRGRQKVVTL
TDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVN
QIIEQLIKKEKVYLAWVPAH
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 chain1fk9 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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PDB1fk9 Structural basis for the resilience of efavirenz (DMP-266) to drug resistance mutations in HIV-1 reverse transcriptase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L100 K101 K103 V106 V179 Y181 Y188 G190 H235 P236
Binding residue
(residue number reindexed from 1)		L92 K93 K95 V98 V171 Y173 Y180 G182 H227 P228
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
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Biological Process
External links
PDB RCSB:1fk9, PDBe:1fk9, PDBj:1fk9
PDBsum1fk9
PubMed11080630
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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