Structure of PDB 2pw0 Chain B Binding Site BS01

Receptor Information
>2pw0 Chain B (length=341) Species: 70863 (Shewanella oneidensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LFPPQIKVAATYMRGGTSKGVFFRLQDLPEAAQVPGPARDALLLRVIGSP
DPYAKQIDGMGGATSSTSKTVILSHSSKANHDVDYLFGQVSIDKPFVDWS
GNCGNLTAAVGAFAISNGLIDAARIPRNGVCTVRIWQANIGKTIIAHVPI
TDGAVQETGDFELDGVTFPAAEVQIEFMNPAADCMFPTGNLVDVNATMIN
AGIPTIFINAEDLGYTGTELQDDINSDKIAFVAPPKSYASSSGKTVAAED
VDLLVRALKLHHAMMGTAAVAIGTAAAIPGTLVNLAAGGGEKEAVRFGHP
SGTLRVGAQAVQENGEWTVIKAIMSRSARVLMEGFVRVPKP
Ligand information
Ligand IDTRC
InChIInChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKQTIIICEAUMSDG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)CC(CC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C(C(CC(=O)O)C(=O)O)C(=O)O
ACDLabs 10.04O=C(O)CC(C(=O)O)CC(=O)O
FormulaC6 H8 O6
NameTRICARBALLYLIC ACID
ChEMBLCHEMBL1236394
DrugBankDB04562
ZINCZINC000000334493
PDB chain2pw0 Chain B Residue 2002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2pw0 The three-dimensional crystal structure of the PrpF protein of Shewanella oneidensis complexed with trans-aconitate: insights into its biological function.
Resolution1.57 Å
Binding residue
(original residue number in PDB)		S69 S70 K73 N109 K281 H317 M321
Binding residue
(residue number reindexed from 1)		S65 S66 K69 N105 K228 H261 M265
Annotation score1
Enzymatic activity
Enzyme Commision number 5.3.3.-
Gene Ontology
Molecular Function
GO:0016853 isomerase activity
GO:0016863 intramolecular oxidoreductase activity, transposing C=C bonds
Biological Process
GO:0019629 propionate catabolic process, 2-methylcitrate cycle

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Molecular Function
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Biological Process
External links
PDB RCSB:2pw0, PDBe:2pw0, PDBj:2pw0
PDBsum2pw0
PubMed17567742
UniProtQ8EJW4|PRPF_SHEON 2-methyl-aconitate isomerase (Gene Name=prpF)

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