Structure of PDB 8cj7 Chain B Binding Site BS02

Receptor Information
>8cj7 Chain B (length=352) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPA
RLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTC
ALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAAL
TARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGA
FFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAR
EFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIIL
EGGYNLTSISESMSMCTSMLLGDSPPTPLKTSATVSINNVLRAHAPFWSS
LR
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 B Residue 804 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 S531 H574 G582 F583 H614 F643 Y745
Binding residue
(residue number reindexed from 1)		H22 S90 H133 G141 F142 H173 F202 Y304
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links