Structure of PDB 5efn Chain B Binding Site BS03

Receptor Information
>5efn Chain B (length=357) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPA
RLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTC
ALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHAAEKDTACGFCFFNTAAL
TARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGA
FFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAR
EFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIIL
EGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHA
PFWSSLR
Ligand information
Ligand IDMCM
InChIInChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3
InChIKeyGLNDAGDHSLMOKX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CC(=O)Oc2c1ccc(c2)N
CACTVS 3.341CC1=CC(=O)Oc2cc(N)ccc12
ACDLabs 10.04O=C2Oc1cc(ccc1C(=C2)C)N
FormulaC10 H9 N O2
Name7-AMINO-4-METHYL-CHROMEN-2-ONE;
7-AMINO-4-METHYLCOUMARIN
ChEMBLCHEMBL270672
DrugBankDB08168
ZINCZINC000000057949
PDB chain5efn Chain F Residue 101 [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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PDB5efn Histone deacetylase 6 structure and molecular basis of catalysis and inhibition.
Resolution1.804 Å
Binding residue
(original residue number in PDB)		P464 L712
Binding residue
(residue number reindexed from 1)		P23 L271
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.1.98: histone deacetylase.
External links