Structure of PDB 8g43 Chain A Binding Site BS04

Receptor Information
>8g43 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 IDZU6
InChIInChI=1S/C14H15N3O4/c1-15-12(18)8-17-11(6-7-13(19)20)16-10-5-3-2-4-9(10)14(17)21/h2-5H,6-8H2,1H3,(H,15,18)(H,19,20)
InChIKeyDEMTVGMQPPAESO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)CN1C(=Nc2ccccc2C1=O)CCC(=O)O
ACDLabs 12.01O=C(O)CCC1=Nc2ccccc2C(=O)N1CC(=O)NC
CACTVS 3.385CNC(=O)CN1C(=O)c2ccccc2N=C1CCC(O)=O
FormulaC14 H15 N3 O4
Name3-{3-[2-(methylamino)-2-oxoethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8g43 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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PDB8g43 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)		W1143 G1154 R1155 W1182 Y1184 Y1189
Binding residue
(residue number reindexed from 1)		W35 G46 R47 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:8g43, PDBe:8g43, PDBj:8g43
PDBsum8g43
PubMed37499118
UniProtQ9UBN7|HDAC6_HUMAN Histone deacetylase 6 (Gene Name=HDAC6)

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