Structure of PDB 3c0z Chain A Binding Site BS03

Receptor Information

>3c0z Chain A (length=383) Species: 9606 (Homo sapiens)

TLPFTTGLIYDSVMLKHQCSCGDNSRHPEHAGRIQSIWSRLQERGLRSQC
ECLRGRKASLEELQSVHSERHVLLYGTNPLSRLKLDNGKLAGLLAQVMLP
CGGVGVDTDTIWNELHSSNAARWAAGSVTDLAFKVASRELKNGFAVVRPP
GHHADHSTAMGFCFFNSVAIACRQLQQQSKASKILIVDWDVHHGNGTQQT
FYQDPSVLYISLHRHDDGNFFPGSGAVDEVGAGSGEGFNVNVAWAGGLDP
PMGDPEYLAAFRIVVMPIAREFSPDLVLVSAGFDAAEGHPAPLGGYHVSA
KCFGYMTQQLMNLAGGAVVLALEGGHDLTAICDASEACVAALLGNRVDPL
SEEGWKQKPNLNAIRSLEAVIRVHSKYWGCMQR

Ligand information

• Ligand ID: SHH
• InChI: InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
• InChIKey: WAEXFXRVDQXREF-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: ONC(=O)CCCCCCC(=O)Nc1ccccc1
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)NC(=O)CCCCCCC(=O)NO
  ACDLabs 10.04: O=C(Nc1ccccc1)CCCCCCC(=O)NO
• Formula: C14 H20 N2 O3
• Name: OCTANEDIOIC ACID HYDROXYAMIDE PHENYLAMIDE;
  SAHA
• ChEMBL: CHEMBL98
• DrugBank: DB02546
• ZINC: ZINC000001543873
• PDB chain: 3c0z Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3c0z Human HDAC7 harbors a class IIa histone deacetylase-specific zinc binding motif and cryptic deacetylase activity.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): H669 H670 F679 D707 H709 F738
• Binding residue (residue number reindexed from 1): H152 H153 F162 D190 H192 F221
• Annotation score: 1
• Binding affinity: MOAD: ic50=113uM
  PDBbind-CN: -logKd/Ki=3.95,IC50=113uM
  BindingDB: IC50=>10000nM,Ki=129nM,Kd=36000nM

Enzymatic activity

• Enzyme Commision number: 3.5.1.-
  3.5.1.98: histone deacetylase.

External links

• PDB: RCSB:3c0z, PDBe:3c0z, PDBj:3c0z
• PDBsum: 3c0z
• PubMed: 18285338
• UniProt: Q8WUI4|HDAC7_HUMAN Histone deacetylase 7 (Gene Name=HDAC7)