Structure of PDB 1ecm Chain B Binding Site BS01

Receptor Information
>1ecm Chain B (length=95) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLLALREKISALDEKLLALLAERRELAVEVGKAKLLSHRPVRDIDRERDL
LERLITLGKAHHLDAHYITRLFQLIIEDSVLTQQALLQQHLNKIN
Ligand information
Ligand IDTSA
InChIInChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,10+/m1/s1
InChIKeyKRZHNRULRHECRF-JQCUSGDOSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C1OC2C(O)C=CC(C(=O)O)(C1)C2
CACTVS 3.341O[C@@H]1C=C[C@@]2(C[C@H]1O[C@@H](C2)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C1C2C(C=CC1(CC(O2)C(=O)O)C(=O)O)O
OpenEye OEToolkits 1.5.0C1[C@@H]2[C@@H](C=C[C@]1(C[C@H](O2)C(=O)O)C(=O)O)O
CACTVS 3.341O[CH]1C=C[C]2(C[CH]1O[CH](C2)C(O)=O)C(O)=O
FormulaC10 H12 O6
Name8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID
ChEMBLCHEMBL197577
DrugBankDB08648
ZINCZINC000005851130
PDB chain1ecm Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ecm ATOMIC-STRUCTURE OF THE BURIED CATALYTIC POCKET OF ESCHERICHIA-COLI CHORISMATE MUTASE.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R28 V35 K39 R47 D48 R51 E52 I81 S84 Q88
Binding residue
(residue number reindexed from 1)		R23 V30 K34 R42 D43 R46 E47 I76 S79 Q83
Annotation score1
Binding affinityMOAD: Kd=2.8uM
Enzymatic activity
Enzyme Commision number 4.2.1.51: prephenate dehydratase.
5.4.99.5: chorismate mutase.
Gene Ontology
Molecular Function
GO:0004106 chorismate mutase activity
Biological Process
GO:0009094 L-phenylalanine biosynthetic process
GO:0046417 chorismate 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:1ecm, PDBe:1ecm, PDBj:1ecm
PDBsum1ecm
PubMed
UniProtP0A9J8|CMPDT_ECOLI Bifunctional chorismate mutase/prephenate dehydratase (Gene Name=pheA)

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