Structure of PDB 3m81 Chain E Binding Site BS01

Receptor Information
>3m81 Chain E (length=321) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FFDLPLEELKKYRPERYEEKDFDEFWEETLAESEKFPLDPVFERMESHLK
TVEAYDVTFSGYRGQRIKGWLLVPKLEEEKLPCVVQYIGYNGGRGFPHDW
LFWPSMGYICFVMDTRGQGSGWLKGDTPDYPEGPVDPQYPGFMTRGILDP
RTYYYRRVFTDAVRAVEAAASFPQVDQERIVIAGGSQGGGIALAVSALSK
KAKALLCDVPFLCHFRRAVQLVDTHPYAEITNFLKTHRDKEEIVFRTLSY
FDGVNFAARAKIPALFSVGLMDNICPPSTVFAAYNYYAGPKEIRIYPYNN
HEGGGSFQAVEQVKFLKKLFE
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain3m81 Chain E Residue 407 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3m81 Functional and structural characterization of a thermostable acetyl esterase from Thermotoga maritima.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		K22 E26
Binding residue
(residue number reindexed from 1)		K20 E24
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S188 Q189 D274 H303
Catalytic site (residue number reindexed from 1) S186 Q187 D272 H301
Enzyme Commision number 3.1.1.41: cephalosporin-C deacetylase.
3.1.1.72: acetylxylan esterase.
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0016788 hydrolase activity, acting on ester bonds
GO:0046555 acetylxylan esterase activity
GO:0046872 metal ion binding
GO:0047739 cephalosporin-C deacetylase activity
GO:0052689 carboxylic ester hydrolase activity
Biological Process
GO:0005976 polysaccharide metabolic process
GO:0030245 cellulose catabolic process
GO:0045491 xylan metabolic process
GO:1901266 cephalosporin C metabolic 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:3m81, PDBe:3m81, PDBj:3m81
PDBsum3m81
PubMed22411095
UniProtQ9WXT2|CAH_THEMA Cephalosporin-C deacetylase (Gene Name=axeA)

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