Structure of PDB 6ce6 Chain A Binding Site BS04

Receptor Information
>6ce6 Chain A (length=101) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPLPWCPHLVAVCPIPAAGLDVTQPCGDCGTIQENWVCLSCYQVYCGRYI
NGHMLQHHGNSGHPLVLSYIDLSAWCYYCQAYVHHQALLDVKNIAHQNKF
G
Ligand information
Ligand IDEYP
InChIInChI=1S/C14H12N2O4S2/c17-13(18)3-1-11-15-7-5-8-10(6-9(7)21-11)22-12(16-8)2-4-14(19)20/h5-6H,1-4H2,(H,17,18)(H,19,20)
InChIKeyRNLHVOCFLIRTNO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CCc1sc2cc3sc(CCC(O)=O)nc3cc2n1
ACDLabs 12.01OC(CCc3sc2c(cc1c(sc(CCC(O)=O)n1)c2)n3)=O
OpenEye OEToolkits 2.0.6c1c2c(cc3c1nc(s3)CCC(=O)O)sc(n2)CCC(=O)O
FormulaC14 H12 N2 O4 S2
Name3,3'-(benzo[1,2-d:5,4-d']bis[1,3]thiazole-2,6-diyl)dipropanoic acid
ChEMBLCHEMBL4215676
DrugBank
ZINCZINC000002361477
PDB chain6ce6 Chain A Residue 1307 [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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PDB6ce6 Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		W1143 G1154 R1155 W1182 Y1184 Y1189
Binding residue
(residue number reindexed from 1)		W36 G47 R48 W75 Y77 Y82
Annotation score1
Binding affinityMOAD: ic50=5.1uM
PDBbind-CN: -logKd/Ki=5.10,Kd=8uM
BindingDB: IC50=5100nM,Kd=8000nM
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:6ce6, PDBe:6ce6, PDBj:6ce6
PDBsum6ce6
PubMed29741882
UniProtQ9UBN7|HDAC6_HUMAN Histone deacetylase 6 (Gene Name=HDAC6)

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