Structure of PDB 1ep4 Chain A Binding Site BS01

Receptor Information
>1ep4 Chain A (length=523) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPE
NPYNTPVFAIKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVL
DVGDAYFSVPLDEDFRKYTAFTIPSINIRYQYNVLPQGWKGSPAIFQSSM
TKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGL
TTPDHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNW
ASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHG
VYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVK
QLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEF
VNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKV
VTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESE
LVNQIIEQLIKKEKVYLAWVPAH
Ligand information
Ligand IDS11
InChIInChI=1S/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)
InChIKeyYQXCVAGCMNFUMQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(OCc2nc(c(Sc1cc(Cl)cc(Cl)c1)n2Cc3ccncc3)C(C)C)N
CACTVS 3.341CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc3cc(Cl)cc(Cl)c3
OpenEye OEToolkits 1.5.0CC(C)c1c(n(c(n1)COC(=O)N)Cc2ccncc2)Sc3cc(cc(c3)Cl)Cl
FormulaC20 H20 Cl2 N4 O2 S
Name5-(3,5-DICHLOROPHENYL)THIO-4-ISOPROPYL-1-(PYRIDIN-4-YL-METHYL)-1H-IMIDAZOL-2-YL-METHYL CARBAMATE
ChEMBLCHEMBL435128
DrugBankDB08502
ZINCZINC000000538635
PDB chain1ep4 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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PDB1ep4 Binding of the second generation non-nucleoside inhibitor S-1153 to HIV-1 reverse transcriptase involves extensive main chain hydrogen bonding.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L100 K101 K102 K103 V106 Y181 Y188 G190 P225 F227 W229 L234 H235 Y318
Binding residue
(residue number reindexed from 1)		L91 K92 K93 K94 V97 Y167 Y174 G176 P209 F211 W213 L218 H219 Y302
Annotation score1
Binding affinityBindingDB: IC50=47nM
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:1ep4, PDBe:1ep4, PDBj:1ep4
PDBsum1ep4
PubMed10799511
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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