Structure of PDB 3c10 Chain B Binding Site BS03

Receptor Information

>3c10 Chain B (length=368) Species: 9606 (Homo sapiens)

LPFTTGLIYDSVMLKHQCSCGDNSRHPEHAGRIQSIWSRLQERGLRSQCE
CLRGRKASLEELQSVHSERHVLLYGTNPLSVMLPCGGVGVDTDTIWNELH
SSNAARWAAGSVTDLAFKVASRELKNGFAVVRPPGHHADHSTAMGFCFFN
SVAIACRQLQQQSKASKILIVDWDVHHGNGTQQTFYQDPSVLYISLHRHD
DGNFFPGSGAVDEVGAGSGEGFNVNVAWAGGLDPPMGDPEYLAAFRIVVM
PIAREFSPDLVLVSAGFDAAEGHPAPLGGYHVSAKCFGYMTQQLMNLAGG
AVVLALEGGHDLTAICDASEACVAALLGNRVDPLSEEGWKQKPNLNAIRS
LEAVIRVHSKYWGCMQRL

Ligand information

• Ligand ID: TSN
• InChI: InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
• InChIKey: RTKIYFITIVXBLE-QEQCGCAPSA-N
• SMILES:
  CACTVS 3.341: C[CH](C=C(C)C=CC(=O)NO)C(=O)c1ccc(cc1)N(C)C
  CACTVS 3.341: C[C@H](\C=C(C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C
  ACDLabs 10.04: O=C(NO)\C=C\C(=C\C(C(=O)c1ccc(N(C)C)cc1)C)C
  OpenEye OEToolkits 1.5.0: CC(C=C(C)C=CC(=O)NO)C(=O)c1ccc(cc1)N(C)C
  OpenEye OEToolkits 1.5.0: C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C
• Formula: C17 H22 N2 O3
• Name: TRICHOSTATIN A;
  7-[4-(DIMETHYLAMINO)PHENYL]-N-HYDROXY-4,6-DIMETHYL-7-OXO-2,4-HEPTADIENAMIDE
• ChEMBL: CHEMBL99
• DrugBank: DB04297
• ZINC: ZINC000100014731
• PDB chain: 3c10 Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3c10 Human HDAC7 harbors a class IIa histone deacetylase-specific zinc binding motif and cryptic deacetylase activity.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): H669 H670 F679 D707 H709 L810
• Binding residue (residue number reindexed from 1): H136 H137 F146 D174 H176 L277
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.3uM
  BindingDB: IC50=22nM,Ki=195nM

Enzymatic activity

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

External links

• PDB: RCSB:3c10, PDBe:3c10, PDBj:3c10
• PDBsum: 3c10
• PubMed: 18285338
• UniProt: Q8WUI4|HDAC7_HUMAN Histone deacetylase 7 (Gene Name=HDAC7)