Structure of PDB 2cht Chain D Binding Site BS01

Receptor Information
>2cht Chain D (length=114) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIRGIRGATTVERDTEEEILQKTKQLLEKIIEENHTKPEDVVQMLLSATP
DLHAVFPAKAVRELSGWQYVPVTCMQEMDVTGGLKKCIRVMMTVQTDVPQ
DQIRHVYLEKAVVL
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 chain2cht Chain D Residue 206 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2cht Crystal structures of the monofunctional chorismate mutase from Bacillus subtilis and its complex with a transition state analog.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R7 E78 R90 Y108
Binding residue
(residue number reindexed from 1)		R6 E77 R89 Y107
Annotation score1
Binding affinityMOAD: Ki=3uM
Enzymatic activity
Catalytic site (original residue number in PDB) R7 R63 C75 E78 R90 Y108
Catalytic site (residue number reindexed from 1) R6 R62 C74 E77 R89 Y107
Enzyme Commision number 5.4.99.5: chorismate mutase.
Gene Ontology
Molecular Function
GO:0004106 chorismate mutase activity
GO:0016853 isomerase activity
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009073 aromatic amino acid family 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:2cht, PDBe:2cht, PDBj:2cht
PDBsum2cht
PubMed8378335
UniProtP19080|AROH_BACSU Chorismate mutase AroH (Gene Name=aroH)

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