Structure of PDB 1mpx Chain B Binding Site BS01

Receptor Information
>1mpx Chain B (length=614) Species: 346 (Xanthomonas citri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSPMTPDITGKPFVAADASNDYIKREVMIPMRDGVKLHTVIVLPKGAKNA
PIVLTRTPYDASGRTERLASPHMKDLLSAGDDVFVEGGYIRVFQDVRGKY
GSEGDYVMTRPLRGPLNPSEVDHATDAWDTIDWLVKNVSESNGKVGMIGS
SYEGFTVVMALTNPHPALKVAVPESPMIDGWMGDDWFNYGAFRQVNFDYF
TGQLSKRGKGAGIARQGHDDYSNFLQAGSAGDFAKAAGLEQLPWWHKLTE
HAAYDAFWQEQALDKVMARTPLKVPTMWLQGLWDQEDMWGAIHSYAAMEP
RDKRNTLNYLVMGPWRHSQVNYDGSALGALNFEGDTARQFRHDVLRPFFD
QYLVDGAPKADTPPVFIYNTGENHWDRLKAWPRSCDKGCAATSKPLYLQA
GGKLSFQPPVAGQAGFEEYVSDPAKPVPFVPRPVDFADRAMWTTWLVHDQ
RFVDGRPDVLTFVTEPLTEPLQIAGAPDVHLQASTSGSDSDWVVKLIDVY
PEEMASNPKMGGYELPVSLAIFRGRYRESFSTPKPLTSNQPLAFQFGLPT
ANHTFQPGHRVMVQVQSSLFPLYDRNPQTYVPNIFFAKPGDYQKATQRVY
VSPEQPSYISLPVR
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 chain1mpx Chain B Residue 638 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1mpx The sequence and crystal structure of the alpha-amino acid ester hydrolase from Xanthomonas citri define a new family of beta-lactam antibiotic acylases.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		E322 D325 N328 N331
Binding residue
(residue number reindexed from 1)		E299 D302 N305 N308
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y82 S174 Y175 Q226 D307 H340
Catalytic site (residue number reindexed from 1) Y59 S151 Y152 Q203 D284 H317
Enzyme Commision number 3.1.1.43: alpha-amino-acid esterase.
Gene Ontology
Molecular Function
GO:0008239 dipeptidyl-peptidase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0047658 alpha-amino-acid esterase activity

View graph for
Molecular Function
External links
PDB RCSB:1mpx, PDBe:1mpx, PDBj:1mpx
PDBsum1mpx
PubMed12684501
UniProtQ6YBS3

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