Structure of PDB 8u6a Chain A Binding Site BS01

Receptor Information
>8u6a Chain A (length=549) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKIS
KIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPA
GLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNV
LPQGWKGSPAIFQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQH
RTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPE
KDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTELTAELEL
AENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGK
YARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWT
EYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLG
KAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYAL
GIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLV
Ligand information
Ligand IDVQK
InChIInChI=1S/C24H18Cl2N2O3/c1-2-24(29)28-20-5-3-4-16(11-20)8-9-30-23-14-18(25)6-7-22(23)31-21-12-17(15-27)10-19(26)13-21/h2-7,10-14H,1,8-9H2,(H,28,29)
InChIKeyJKEJVDFTNRUUBQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C=CC(=O)Nc1cccc(c1)CCOc2cc(ccc2Oc3cc(cc(c3)Cl)C#N)Cl
CACTVS 3.385Clc1ccc(Oc2cc(Cl)cc(c2)C#N)c(OCCc3cccc(NC(=O)C=C)c3)c1
ACDLabs 12.01Clc1cc(OCCc2cccc(NC(=O)C=C)c2)c(Oc2cc(C#N)cc(Cl)c2)cc1
FormulaC24 H18 Cl2 N2 O3
NameN-(3-{2-[5-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}phenyl)prop-2-enamide
ChEMBL
DrugBank
ZINC
PDB chain8u6a 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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PDB8u6a Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Resolution2.37 Å
Binding residue
(original residue number in PDB)		L100 K101 K103 V106 V179 Y181 Y188 P225 F227 W229 P236 Y318
Binding residue
(residue number reindexed from 1)		L102 K103 K105 V108 V181 Y183 Y190 P227 F229 W231 P238 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:8u6a, PDBe:8u6a, PDBj:8u6a
PDBsum8u6a
PubMed37883896
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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