Structure of PDB 2g25 Chain B Binding Site BS03

Receptor Information
>2g25 Chain B (length=831) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISNYINTIPVEEQPEYPGNLELERRIRSAIRWNAIMTVLRASKKDLELGG
HMASFQSSATIYDVCFNHFFRARNEQDGGDLVYFQGHISPGVYARAFLEG
RLTQEQLDNFRQEVHGNGLSSYPHPKLMPEFWQFPTVSMGLGPIGAIYQA
KFLKYLEHRGLKDTSKQTVYAFLGDGEMDEPESKGAITIATREKLDNLVF
VINCNLQRLDGPVTGNGKIINELEGIFEGAGWNVIKVMWGSRWDELLRKD
TSGKLIQLMNETVDGDYQTFKSKDGAYVREHFFGKYPETAALVADWTDEQ
IWALNRGGHDPKKIYAAFKKAQETKGKATVILAHTIKGYGMGDAAEGKNI
AHQVKKMNMDGVRHIRDRFNVPVSDADIEKLPYITFPEGSEEHTYLHAQR
QKLHGYLPSRQPNFTEKLELPSLQDFGALLEEQSKEISTTIAFVRALNVM
LKNKSIKDRLVPIIADEARTFGMEGLFRQIGIYSPNGQQYTPQDREQVAY
YKEDEKGQILQEGINELGAGCSWLAAATSYSTNNLPMIPFYIYYSMFGFQ
RIGDLCWAAGDQQARGFLIGGTSGRTTLNGEGLQHEDGHSHIQSLTIPNC
ISYDPAYAYEVAVIMHDGLERMYGEKQENVYYYITTLNENYHMPAMPEGA
EEGIRKGIYKLETIEGSKGKVQLLGSGSILRHVREAAEILAKDYGVGSDV
YSVTSFTELARDGQDCERWNMLHPLETPRVPYIAQVMNDAPAVASTDYMK
LFAEQVRTYVPADDYRVLGTDGFGRSDSRENLRHHFEVDASYVVVAALGE
LAKRGEIDKKVVADAIAKFNIDADKVNPRLA
Ligand information
Ligand IDPO4
InChIInChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
InChIKeyNBIIXXVUZAFLBC-UHFFFAOYSA-K
SMILES
SoftwareSMILES
CACTVS 3.341[O-][P]([O-])([O-])=O
ACDLabs 10.04[O-]P([O-])([O-])=O
OpenEye OEToolkits 1.5.0[O-]P(=O)([O-])[O-]
FormulaO4 P
NamePHOSPHATE ION
ChEMBL
DrugBankDB14523
ZINC
PDB chain2g25 Chain B Residue 889 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2g25 A Thiamin-bound, Pre-decarboxylation Reaction Intermediate Analogue in the Pyruvate Dehydrogenase E1 Subunit Induces Large Scale Disorder-to-Order Transformations in the Enzyme and Reveals Novel Structural Features in the Covalently Bound Adduct.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R79 R82 R86 Y394
Binding residue
(residue number reindexed from 1)		R24 R27 R31 Y339
Annotation score1
Enzymatic activity
Enzyme Commision number 1.2.4.1: pyruvate dehydrogenase (acetyl-transferring).
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0004738 pyruvate dehydrogenase activity
GO:0004739 pyruvate dehydrogenase (acetyl-transferring) activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0030976 thiamine pyrophosphate binding
GO:0036094 small molecule binding
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0060090 molecular adaptor activity
Biological Process
GO:0042867 pyruvate catabolic process
Cellular Component
GO:0005829 cytosol
GO:0016020 membrane
GO:0045254 pyruvate dehydrogenase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2g25, PDBe:2g25, PDBj:2g25
PDBsum2g25
PubMed16531404
UniProtP0AFG8|ODP1_ECOLI Pyruvate dehydrogenase E1 component (Gene Name=aceE)

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