Structure of PDB 1c3s Chain A Binding Site BS02

Receptor Information
>1c3s Chain A (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 IDSHH
InChIInChI=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)
InChIKeyWAEXFXRVDQXREF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341ONC(=O)CCCCCCC(=O)Nc1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)NC(=O)CCCCCCC(=O)NO
ACDLabs 10.04O=C(Nc1ccccc1)CCCCCCC(=O)NO
FormulaC14 H20 N2 O3
NameOCTANEDIOIC ACID HYDROXYAMIDE PHENYLAMIDE;
SAHA
ChEMBLCHEMBL98
DrugBankDB02546
ZINCZINC000001543873
PDB chain1c3s Chain A Residue 952 [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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PDB1c3s Structures of a histone deacetylase homologue bound to the TSA and SAHA inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		P22 Y91 H132 F141 D168 H170 F198 L265 Y297
Binding residue
(residue number reindexed from 1)		P21 Y90 H131 F140 D167 H169 F197 L264 Y296
Annotation score1
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
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Biological Process
External links
PDB RCSB:1c3s, PDBe:1c3s, PDBj:1c3s
PDBsum1c3s
PubMed10490031
UniProtO67135

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