Structure of PDB 8g44 Chain A Binding Site BS04

Receptor Information
>8g44 Chain A (length=99) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLPWCPHLVAVCPIPAAGLDVTQPCGDCGTIQENWVCLSCYQVYCGRYIN
GHMLQHHGNSGHPLVLSYIDLSAWCYYCQAYVHHQALLDVKNIAHQNKF
Ligand information
Ligand IDZU9
InChIInChI=1S/C20H19N3O4/c24-18(21-12-14-6-2-1-3-7-14)13-23-17(10-11-19(25)26)22-16-9-5-4-8-15(16)20(23)27/h1-9H,10-13H2,(H,21,24)(H,25,26)
InChIKeyQZFFZTYIGSWGJT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)CN2C(=Nc3ccccc3C2=O)CCC(=O)O
ACDLabs 12.01O=C(O)CCC1=Nc2ccccc2C(=O)N1CC(=O)NCc1ccccc1
CACTVS 3.385OC(=O)CCC1=Nc2ccccc2C(=O)N1CC(=O)NCc3ccccc3
FormulaC20 H19 N3 O4
Name3-{3-[2-(benzylamino)-2-oxoethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8g44 Chain A Residue 1304 [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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PDB8g44 Discovery and Characterization of a Chemical Probe Targeting the Zinc-Finger Ubiquitin-Binding Domain of HDAC6.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		E1141 W1143 R1155 S1175 D1178 W1182 Y1184 Y1189
Binding residue
(residue number reindexed from 1)		E33 W35 R47 S67 D70 W74 Y76 Y81
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.1.-
3.5.1.98: histone deacetylase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding

View graph for
Molecular Function
External links
PDB RCSB:8g44, PDBe:8g44, PDBj:8g44
PDBsum8g44
PubMed37499118
UniProtQ9UBN7|HDAC6_HUMAN Histone deacetylase 6 (Gene Name=HDAC6)

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