Structure of PDB 1odt Chain C Binding Site BS01

Receptor Information
>1odt Chain C (length=317) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQLFDLPLDQLQTYKPEKTAPKDFSEFWKLSLEELAKVQAEPDLQPVDYP
ADGVKVYRLTYKSFGNARITGWYAVPDKEGPHPAIVKYHGYNASYDGEIH
EMVNWALHGYATFGMLVRGQQSSEDTSISPHGHALGWMTKGILDKDTYYY
RGVYLDAVRALEVISSFDEVDETRIGVTGGAQGGGLTIAAAALSDIPKAA
VADYPYLSNFERAIDVALEEPYLEINSFFRRNGSPETEVQAMKTLSYFDI
MNLADRVKVPVLMSIGLIDKVTPPSTVFAAYNHLETKKELKVYRYFGHEY
IPAFQTEKLAFFKQHLK
Ligand information
Ligand IDACT
InChIInChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
InChIKeyQTBSBXVTEAMEQO-UHFFFAOYSA-M
SMILES
SoftwareSMILES
ACDLabs 10.04[O-]C(=O)C
OpenEye OEToolkits 1.5.0CC(=O)[O-]
CACTVS 3.341CC([O-])=O
FormulaC2 H3 O2
NameACETATE ION
ChEMBL
DrugBankDB14511
ZINC
PDB chain1odt Chain C Residue 1318 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1odt Multifunctional Xylooligosaccharide/Cephalosporin C Deacetylase Revealed by the Hexameric Structure of the Bacillus Subtilis Enzyme at 1.9A Resolution
Resolution1.7 Å
Binding residue
(original residue number in PDB)		G90 Y91 A181 Q182 Y206 P221 H298
Binding residue
(residue number reindexed from 1)		G90 Y91 A181 Q182 Y206 P221 H298
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) Y91 A181 Q182 D269 H298
Catalytic site (residue number reindexed from 1) Y91 A181 Q182 D269 H298
Enzyme Commision number 3.1.1.41: cephalosporin-C deacetylase.
3.1.1.72: acetylxylan esterase.
Gene Ontology
Molecular Function
GO:0016788 hydrolase activity, acting on ester bonds
GO:0046555 acetylxylan esterase activity
GO:0047739 cephalosporin-C deacetylase activity
GO:0052689 carboxylic ester hydrolase activity
Biological Process
GO:0005976 polysaccharide metabolic process
GO:0030245 cellulose catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1odt, PDBe:1odt, PDBj:1odt
PDBsum1odt
PubMed12842474
UniProtP94388|CAH_BACSU Cephalosporin-C deacetylase (Gene Name=cah)

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