Structure of PDB 8gd4 Chain A Binding Site BS01

Receptor Information
>8gd4 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]
PITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPA
RLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTC
ALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAAL
TARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGA
FFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAR
EFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIIL
EGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHA
PFWSSL
Ligand information
Ligand IDZ4I
InChIInChI=1S/C14H13F2N5O2/c15-11(16)13(23)21-20-12(22)10-7-18-14(19-8-10)17-6-9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,20,22)(H,21,23)(H,17,18,19)
InChIKeyWAERNYVSQGAOPC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNc2ncc(cn2)C(=O)NNC(=O)C(F)F
ACDLabs 12.01
CACTVS 3.385		FC(F)C(=O)NNC(=O)c1cnc(NCc2ccccc2)nc1
FormulaC14 H13 F2 N5 O2
Name2-(benzylamino)-N'-(difluoroacetyl)pyrimidine-5-carbohydrazide
ChEMBL
DrugBank
ZINC
PDB chain8gd4 Chain A Residue 801 [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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PDB8gd4 Difluoromethyl-1,3,4-oxadiazoles are selective, mechanism-based, and essentially irreversible inhibitors of histone deacetylase 6
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S531 P571 H573 H574 G582 F583 D612 H614 F643 G743 Y745
Binding residue
(residue number reindexed from 1)		S90 P130 H132 H133 G141 F142 D171 H173 F202 G302 Y304
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links