Structure of PDB 3hwo Chain B Binding Site BS03

Receptor Information
>3hwo Chain B (length=378) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATLAPNRFFFMSPYRSFTTSGCFARFDEPAVNGDSPDSPFQQKLAALFAD
AKAQGIKNPVMVGAIPFDPRQPSSLYIPESWQSFSRQEKQASARRFTRSQ
SLNVVERQAIPEQTTFEQMVARAAALTATPQVDKVVLSRLIDITTDAAID
SGVLLERLIAQNPVSYNFHVPLADGGVLLGASPELLLRKDGERFSSIPLA
GSARRQPDEVLDREAGNRLLASEKDRHEHELVTQAMKEVLRERSSELHVP
SSPQLITTPTLWHLATPFEGKANSQENALTLACLLHPTPALSGFPHQAAT
QVIAELEPFDRELFGGIVGWCDSEGNGEWVVTIRCAKLRENQVRLFAGAG
IVPASSPLGEWRETGVKLSTMLNVFGLH
Ligand information
Ligand IDISC
InChIInChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1
InChIKeyNTGWPRCCOQCMGE-YUMQZZPRSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C1=CC=CC(O/C(C(=O)O)=C)C1O
OpenEye OEToolkits 1.7.2C=C(C(=O)O)O[C@H]1C=CC=C([C@@H]1O)C(=O)O
CACTVS 3.370O[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O
CACTVS 3.370O[CH]1[CH](OC(=C)C(O)=O)C=CC=C1C(O)=O
OpenEye OEToolkits 1.7.2C=C(C(=O)O)OC1C=CC=C(C1O)C(=O)O
FormulaC10 H10 O6
Name(5S,6S)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid;
ISOCHORISMIC ACID
ChEMBL
DrugBank
ZINC
PDB chain3hwo Chain B Residue 1800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		G214 S215 E241 H276 I346 R347 A360 G361 A362 E376 K380
Binding residue
(residue number reindexed from 1)		G201 S202 E228 H263 I333 R334 A347 G348 A349 E363 K367
Annotation score5
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) K134 E184 A200 E228 H263 A290 F314 R334 G350 E363 K367
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

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

[Back to BioLiP]