Structure of PDB 8str Chain A Binding Site BS01

Receptor Information
>8str Chain A (length=534) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKIS
KIGPENPYNTPVFAIWRKLVDFRELNKRTQDFWELGIPHPAGLKKKKSVT
VLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSP
AIFQSSMTKILEPFAAQNPDIVICQYMDDLYVGSDLEIGQHRTKIEELRQ
HLLRWGLTTPKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVG
KLNWASQIYPGIKVRQLSKLLRGTKALTEIPLTEEAELELAENREILKEP
VHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTN
DVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPE
WEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGR
QKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKS
ESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQ
Ligand information
Ligand ID7N1
InChIInChI=1S/C23H15F2N3O4/c24-16-2-4-19(21(11-16)31-8-7-28-6-5-22(29)27-23(28)30)32-20-12-17(25)10-15-9-14(13-26)1-3-18(15)20/h1-6,9-12H,7-8H2,(H,27,29,30)
InChIKeyRQCNWTHUESPRKJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2(c1ccc(C#N)cc1cc(c2)F)Oc4ccc(cc4OCCN3C=CC(=O)NC3=O)F
CACTVS 3.385Fc1ccc(Oc2cc(F)cc3cc(ccc23)C#N)c(OCCN4C=CC(=O)NC4=O)c1
OpenEye OEToolkits 2.0.6c1cc2c(cc1C#N)cc(cc2Oc3ccc(cc3OCCN4C=CC(=O)NC4=O)F)F
FormulaC23 H15 F2 N3 O4
Name5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile
ChEMBLCHEMBL3342991
DrugBank
ZINCZINC000299837587
PDB chain8str 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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PDB8str Exploring Novel HIV-1 Reverse Transcriptase Inhibitors with Drug Resistant Mutants: A Double Mutant Surprise.
Resolution2.77 Å
Binding residue
(original residue number in PDB)		L100 K101 K103 V106 V179 C181 Y188 F227 W229 L234 P236 Y318
Binding residue
(residue number reindexed from 1)		L93 K94 K96 V99 V172 C174 Y181 F215 W217 L222 P224 Y305
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:8str, PDBe:8str, PDBj:8str
PDBsum8str
PubMed37861472
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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