Structure of PDB 8stv Chain C Binding Site BS02

Receptor Information
>8stv Chain C (length=542) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPIETVPVKLKPGMDGPKKQLTEEKIKALVEICTEMEKEGKISKIGPENP
YNTPVFIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSA
TVLDVGDAYFSVPLDEDFRKYTAFTIINIRYQYNVLPQGWKGSPAIFQSS
MTKILEPFAAQNPDIVICQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWG
LTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGK
LNWASQIYPGIKVRQLSKLLRGKALTEVIPLTEEAELELAENREILKEPV
HGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTND
VKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEW
EFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQ
KVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSE
SELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGI
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 C Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 K101 K102 K103 A106 V179 Y188 G190 F227 W229 L234 H235 P236
Binding residue
(residue number reindexed from 1)		L94 K95 K96 K97 A100 V166 Y175 G177 F214 W216 L221 H222 P223
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
View graph for
Biological Process
External links
PDB RCSB:8stv, PDBe:8stv, PDBj:8stv
PDBsum8stv
PubMed37861472
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

[Back to BioLiP]