Structure of PDB 1c3r Chain B Binding Site BS02

Receptor Information
>1c3r Chain B (length=372) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKVKLIGTLDYGKYRYPKNHPLKIPRVSLLLRFKDAMNLIDEKELIKSRP
ATKEELLLFHTEDYINTLMEAERSQSVPKGAREKYNIGGYENPVSYAMFT
GSSLATGSTVQAIEEFLKGNVAFNPAGGMHHAFKSRANGFCYINNPAVGI
EYLRKKGFKRILYIDLDAHHCDGVQEAFYDTDQVFVLSLHQSPEYAFPFE
KGFLEEIGEGKGKGYNLNIPLPKGLNDNEFLFALEKSLEIVKEVFEPEVY
LLQLGTDPLLEDYLSKFNLSNVAFLKAFNIVREVFGEGVYLGGGGYHPYA
LARAWTLIWCELSGREVPEKLNNKAKELLKSIDFEEFDDEVDRSYMLETL
KDPWRGGEVRKEVKDTLEKAKA
Ligand information
Ligand IDTSN
InChIInChI=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
InChIKeyRTKIYFITIVXBLE-QEQCGCAPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](C=C(C)C=CC(=O)NO)C(=O)c1ccc(cc1)N(C)C
CACTVS 3.341C[C@H](\C=C(C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C
ACDLabs 10.04O=C(NO)\C=C\C(=C\C(C(=O)c1ccc(N(C)C)cc1)C)C
OpenEye OEToolkits 1.5.0CC(C=C(C)C=CC(=O)NO)C(=O)c1ccc(cc1)N(C)C
OpenEye OEToolkits 1.5.0C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C
FormulaC17 H22 N2 O3
NameTRICHOSTATIN A;
7-[4-(DIMETHYLAMINO)PHENYL]-N-HYDROXY-4,6-DIMETHYL-7-OXO-2,4-HEPTADIENAMIDE
ChEMBLCHEMBL99
DrugBankDB04297
ZINCZINC000100014731
PDB chain1c3r Chain B Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1c3r Structures of a histone deacetylase homologue bound to the TSA and SAHA inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		P22 H131 H132 F141 D168 H170 Y297
Binding residue
(residue number reindexed from 1)		P21 H130 H131 F140 D167 H169 Y296
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.40,IC50=0.4uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004407 histone deacetylase activity
GO:0046872 metal ion binding
Biological Process
GO:0040029 epigenetic regulation of gene expression
GO:0045149 acetoin metabolic process
GO:0045150 acetoin catabolic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1c3r, PDBe:1c3r, PDBj:1c3r
PDBsum1c3r
PubMed10490031
UniProtO67135

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