Structure of PDB 6pzo Chain A Binding Site BS02

Receptor Information

>6pzo Chain A (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
ALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAAL
TARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGA
FFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAR
EFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIIL
EGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHA
PFWSSLR

Ligand information

Ligand ID

P6Y

InChI

InChI=1S/C15H12F3N3O3/c16-15(17,18)12-11(2-1-7-19-12)14(23)20-8-9-3-5-10(6-4-9)13(22)21-24/h1-7,24H,8H2,(H,20,23)(H,21,22)

InChIKey

SQBRKYYJEYSFMY-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	ONC(=O)c1ccc(CNC(=O)c2cccnc2C(F)(F)F)cc1
ACDLabs 12.01	c2(C(NCc1ccc(cc1)C(NO)=O)=O)cccnc2C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(c(nc1)C(F)(F)F)C(=O)NCc2ccc(cc2)C(=O)NO

Formula

C15 H12 F3 N3 O3

Name

N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)pyridine-3-carboxamide

PDB chain

6pzo Chain A Residue 804 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6pzo Exploring Structural Determinants of Inhibitor Affinity and Selectivity in Complexes with Histone Deacetylase 6.
Resolution	1.5 Å
Binding residue (original residue number in PDB)	P464 H574 G582 F583 H614 F643 D705 L712 Y745
Binding residue (residue number reindexed from 1)	P23 H133 G141 F142 H173 F202 D264 L271 Y304
Annotation score	1

Enzymatic activity

Enzyme Commision number

3.5.1.98: histone deacetylase.

External links

PDB	RCSB:6pzo, PDBe:6pzo, PDBj:6pzo
PDBsum	6pzo
PubMed	31793776
UniProt	F8W4B7

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