Structure of PDB 3hwo Chain A Binding Site BS02

Receptor Information
>3hwo Chain A (length=379) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MATLAPNRFFFMSPYRSFTTSGCFARFDEPAVNGDSPDSPFQQKLAALFA
DAKAQGIKNPVMVGAIPFDPRQPSSLYIPESWQSFSRQEKQASARRFTRS
QSLNVVERQAIPEQTTFEQMVARAAALTATPQVDKVVLSRLIDITTDAAI
DSGVLLERLIAQNPVSYNFHVPLADGGVLLGASPELLLRKDGERFSSIPL
AGSARRQPDEVLDREAGNRLLASEKDRHEHELVTQAMKEVLRERSSELHV
PSSPQLITTPTLWHLATPFEGKANSQENALTLACLLHPTPALSGFPHQAA
TQVIAELEPFDRELFGGIVGWCDSEGNGEWVVTIRCAKLRENQVRLFAGA
GIVPASSPLGEWRETGVKLSTMLNVFGLH
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 chain3hwo Chain A Residue 1703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hwo Crystal Structure of Escherichia coli Enterobactin-specific Isochorismate Synthase (EntC) Bound to its Reaction Product Isochorismate: Implications for the Enzyme Mechanism and Differential Activity of Chorismate-utilizing Enzymes
Resolution2.3 Å
Binding residue
(original residue number in PDB)		T140 T142 V145 D146
Binding residue
(residue number reindexed from 1)		T128 T130 V133 D134
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K147 E197 A213 E241 H276 A303 F327 R347 G363 E376 K380
Catalytic site (residue number reindexed from 1) K135 E185 A201 E229 H264 A291 F315 R335 G351 E364 K368
Enzyme Commision number 5.4.4.2: isochorismate synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0008909 isochorismate synthase activity
GO:0016853 isomerase activity
GO:0046872 metal ion binding
Biological Process
GO:0009058 biosynthetic process
GO:0009239 enterobactin biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3hwo, PDBe:3hwo, PDBj:3hwo
PDBsum3hwo
PubMed20079748
UniProtP0AEJ2|ENTC_ECOLI Isochorismate synthase EntC (Gene Name=entC)

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