Structure of PDB 8u6n Chain A Binding Site BS01

Receptor Information
>8u6n Chain A (length=521) Species: 11678 (Human immunodeficiency virus type 1 BH10) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKI
GPENPYNTPVFAIKDSWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKK
SVTVLDVGDAYFSVPLDEDFRKYTAFTIPNPGIRYQYNVLPQGWKGSPAI
FQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHL
LRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPKDSWTVNDIQKL
VGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREIL
KEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMHTN
DVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPE
WEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKKAGYVTKGRQKV
VPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESE
LVNQIIEQLIKKEKVYLAWVP
Ligand information
Ligand IDVWK
InChIInChI=1S/C22H20N2O3/c1-24(2)22(25)12-13-26-20-7-3-4-8-21(20)27-19-9-5-6-17-14-16(15-23)10-11-18(17)19/h3-11,14H,12-13H2,1-2H3
InChIKeyQIORNPOXHBDSPJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)C(=O)CCOc1ccccc1Oc2cccc3c2ccc(c3)C#N
CACTVS 3.385CN(C)C(=O)CCOc1ccccc1Oc2cccc3cc(ccc23)C#N
ACDLabs 12.01CN(C)C(=O)CCOc1ccccc1Oc1cccc2cc(C#N)ccc21
FormulaC22 H20 N2 O3
Name3-{2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}-N,N-dimethylpropanamide
ChEMBL
DrugBank
ZINC
PDB chain8u6n Chain A Residue 601 [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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PDB8u6n Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Resolution2.74 Å
Binding residue
(original residue number in PDB)		L100 V106 Y181 Y188 F227 W229 L234 Y318
Binding residue
(residue number reindexed from 1)		L96 V102 Y172 Y179 F218 W220 L225 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
View graph for
Biological Process
External links
PDB RCSB:8u6n, PDBe:8u6n, PDBj:8u6n
PDBsum8u6n
PubMed37883896
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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