Structure of PDB 8stv Chain A Binding Site BS01

Receptor Information
>8stv Chain A (length=544) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPE
NPYNTPVFAIDSKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSAT
VLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSP
AIFQSSMTKILEPFAAQNPDIVICQYMDDLYVGSDLEIGQHRTKIEELRQ
HLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLDSWTVNDIQKL
VGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREIL
KEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGA
HTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATW
IPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTN
KGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQP
DKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSA
Ligand information
Ligand ID3LQ
InChIInChI=1S/C23H17N3O4/c24-15-16-8-9-18-17(14-16)4-3-7-19(18)30-21-6-2-1-5-20(21)29-13-12-26-11-10-22(27)25-23(26)28/h1-11,14H,12-13H2,(H,25,27,28)
InChIKeyOGMGBCQZVDVHAE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N#Cc1ccc4c(c1)cccc4Oc3ccccc3OCCN2C=CC(=O)NC2=O
OpenEye OEToolkits 1.9.2c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cccc4c3ccc(c4)C#N
CACTVS 3.385O=C1NC(=O)N(CCOc2ccccc2Oc3cccc4cc(ccc34)C#N)C=C1
FormulaC23 H17 N3 O4
Name5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile
ChEMBLCHEMBL3342984
DrugBank
ZINCZINC000219223500
PDB chain8stv Chain A Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8stv Exploring Novel HIV-1 Reverse Transcriptase Inhibitors with Drug Resistant Mutants: A Double Mutant Surprise.
Resolution2.78 Å
Binding residue
(original residue number in PDB)		L100 K102 K103 V108 V179 Y188 G190 F227 W229 L234 P236 Y318
Binding residue
(residue number reindexed from 1)		L93 K95 K96 V101 V172 Y181 G183 F220 W222 L227 P229 Y308
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:8stv, PDBe:8stv, PDBj:8stv
PDBsum8stv
PubMed37861472
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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