Structure of PDB 3pwg Chain A Binding Site BS01

Receptor Information
>3pwg Chain A (length=442) Species: 444449 (Escherichia coli O157:H7 str. EC4042) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FTTPVVTEMQVIPVAGHDSMLMNLGGAHAAFFTRNIVIIKDNSGHTGVGE
IPGGEKIRKTLEDAIPLVVGKTLGEYKNVLTLVRNTFADRDAGGRGLQTF
DLRTTIHVVTGIEAAMLDLLGQHLGVNVASLLGDGQQRSEVEMLGYLFFV
GNRKATPLPYQSQPDDSCDWYRLRHEEAMTPDAVVRLAEAAYEKYGFNDF
KLKGGVLAGEEEAESIVALAQRFPQARITLDPNGAWSLNEAIKIGKYLKG
SLAYAEDPCGAEQGFSGREVMAEFRRATGLPTATNMIATDWRQMGHTLSL
QSVDIPLADPHFWTMQGSVRVAQMCHEFGLTWGSHSNNHFDISLAMFTHV
AAAAPGKITAIDTHWIWQEGNQRLTKEPFEIKGGLVQVPEKPGLGVEIDM
DQVMKAHELYQKHGLGARDDAMGMQYLIPGWTFDNKRPCMVR
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain3pwg Chain A Residue 447 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pwg Crystal structure of the mutant S29G.P34A of D-Glucarate dehydratase from Escherichia Coli complexed with product 5-keto-4-deoxy-D-Glucarate
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D235 E260 N289
Binding residue
(residue number reindexed from 1)		D231 E256 N285
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K205 K207 D235 N237 E260 N289 M290 D313 H339 N341 I365
Catalytic site (residue number reindexed from 1) K201 K203 D231 N233 E256 N285 M286 D309 H335 N337 I361
Enzyme Commision number 4.2.1.40: glucarate dehydratase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0008872 glucarate dehydratase activity
GO:0016829 lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0019394 glucarate catabolic process
GO:0042838 D-glucarate catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3pwg, PDBe:3pwg, PDBj:3pwg
PDBsum3pwg
PubMed
UniProtP0AES2|GUDD_ECOLI Glucarate dehydratase (Gene Name=gudD)

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