Structure of PDB 2fp2 Chain B Binding Site BS01

Receptor Information
>2fp2 Chain B (length=163) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQLAELVDAAAERLEVADPVAAFKWRAQLPIEDSGRVEQQLAKLGEDARS
QHIDPDYVTRVFDDQIRATEAIEYSRFSDWKLNPASAPPEPPDLSASRSA
IDSLNNRMLSQIWSHWSLLSAPSCAAQLDRAKRDIVRSRHLDSLYQRALT
TATQSYCQALPPA
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 chain2fp2 Chain B Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2fp2 1.6A Crystal Structure of the Secreted Chorismate Mutase from Mycobacterium tuberculosis: Novel Fold Topology Revealed
Resolution1.64 Å
Binding residue
(original residue number in PDB)		R49 K60 I67 E68 D69 R72 Q76 I102 T105 E106 E109 R134
Binding residue
(residue number reindexed from 1)		R13 K24 I31 E32 D33 R36 Q40 I66 T69 E70 E73 R98
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R49 K60 D69 T105 E106 E109 R134
Catalytic site (residue number reindexed from 1) R13 K24 D33 T69 E70 E73 R98
Enzyme Commision number 5.4.99.5: chorismate mutase.
Gene Ontology
Molecular Function
GO:0004106 chorismate mutase activity
GO:0005515 protein binding
GO:0016853 isomerase activity
Biological Process
GO:0009697 salicylic acid biosynthetic process
GO:0046417 chorismate metabolic process
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2fp2, PDBe:2fp2, PDBj:2fp2
PDBsum2fp2
PubMed16499927
UniProtP9WIB9|SCMU_MYCTU Secreted chorismate mutase (Gene Name=Rv1885c)

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