Structure of PDB 8u6o Chain A Binding Site BS01

Receptor Information
>8u6o Chain A (length=551) 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
GPENPYNTPVFAIKKTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKK
KSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGW
KGSPAIFQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQHRTKIE
ELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWT
VNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELEL
AENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGK
YARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWT
EYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLG
KAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYAL
GIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVS
A
Ligand information
Ligand IDVWB
InChIInChI=1S/C24H22N2O3/c25-17-18-10-11-20-19(16-18)6-5-9-21(20)29-23-8-2-1-7-22(23)28-15-12-24(27)26-13-3-4-14-26/h1-2,5-11,16H,3-4,12-15H2
InChIKeyUTKNCYCOFRHJAD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)OCCC(=O)N2CCCC2)Oc3cccc4c3ccc(c4)C#N
CACTVS 3.385O=C(CCOc1ccccc1Oc2cccc3cc(ccc23)C#N)N4CCCC4
ACDLabs 12.01O=C(CCOc1ccccc1Oc1cccc2cc(C#N)ccc21)N1CCCC1
FormulaC24 H22 N2 O3
Name5-{2-[3-oxo-3-(pyrrolidin-1-yl)propoxy]phenoxy}naphthalene-2-carbonitrile
ChEMBL
DrugBank
ZINC
PDB chain8u6o 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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PDB8u6o Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Resolution2.48 Å
Binding residue
(original residue number in PDB)		L100 K101 V106 V179 Y181 Y188 G190 W229 H235 Y318
Binding residue
(residue number reindexed from 1)		L97 K98 V103 V176 Y178 Y185 G187 W226 H232 Y315
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:8u6o, PDBe:8u6o, PDBj:8u6o
PDBsum8u6o
PubMed37883896
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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