Structure of PDB 8cj7 Chain A Binding Site BS02

Receptor Information
>8cj7 Chain A (length=356) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIP
ARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYT
CALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAA
LTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDG
AFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIA
REFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLII
LEGGYNLTSISESMSMCTSMLLGDSPPSLLTPLKTSATVSINNVLRAHAP
FWSSLR
Ligand information
Ligand IDUTO
InChIInChI=1S/C13H12N8O/c14-17-13(22)9-4-5-10(16-7-9)8-21-19-12(18-20-21)11-3-1-2-6-15-11/h1-7H,8,14H2,(H,17,22)
InChIKeyIWWAKCDINOGSFB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccnc(c1)c2nnn(n2)Cc3ccc(cn3)C(=O)NN
CACTVS 3.385NNC(=O)c1ccc(Cn2nnc(n2)c3ccccn3)nc1
FormulaC13 H12 N8 O
Name6-[(5-pyridin-2-yl-1,2$l^{4},3,4-tetrazacyclopenta-1,3-dien-2-yl)methyl]pyridine-3-carbohydrazide
ChEMBL
DrugBank
ZINC
PDB chain8cj7 Chain A Residue 804 [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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PDB8cj7 Selective and Bioavailable HDAC6 2-(Difluoromethyl)-1,3,4-oxadiazole Substrate Inhibitors and Modeling of Their Bioactivation Mechanism.
Resolution1.51 Å
Binding residue
(original residue number in PDB)		H463 P464 H573 H574 G582 F583 D612 H614 F643 L712 Y745
Binding residue
(residue number reindexed from 1)		H23 P24 H133 H134 G142 F143 D172 H174 F203 L272 Y305
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links