Structure of PDB 3lq2 Chain A Binding Site BS03

Receptor Information
>3lq2 Chain A (length=801) Species: 83334 (Escherichia coli O157:H7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISNYINTIPVEEQPEYPGNLELERRIRSAIRWNAIMTVLRASKKDLELGG
HMASFQSSATIYDVCFNHFFRARNEQDGGDLVYFQGHISPGVYARAFLEG
RLTQEQLDNFRQEVHGNGLSSYPHPKLMPEFWQFPTVSMGLGPIGAIYQA
KFLKYLEHRGLKDTSKQTVYAFLGDGEMDAPESKGAITIATREKLDNLVF
VINCNLQRLDGPVTGNGKIINELEGIFEGAGWNVIKVMWGSRWDELLRKD
TSGKLIQLMNETVDGDYQTFKSKDGAYVREHFFGKYPETAALVADWTDEQ
IWALNRGGHDPKKIYAAFKKAQETKGKATVILAHTIKGYGMGDAAMDGVR
HIRDRFNVPVSDADIEKLPYITFPEGSEEHTYLHAQRQKLHGYLPSRQPN
FTEKLELPSLQDFGALLEEQSKEISTTIAFVRALNVMLKNKSIKDRLVPI
IADEARTFGMEGLFRQIGIYSPEDEKGQILQEGINELGAGCSWLAAATSY
STNNLPMIPFYIYYSMFGFQRIGDLCWAAGDQQARGFLIGGTSGRTTLNG
EGLQHEDGHSHIQSLTIPNCISYDPAYAYEVAVIMHDGLERMYGEKQENV
YYYITTLNENYHMPAMPEGAEEGIRKGIYKLETIEGSKGKVQLLGSGSIL
RHVREAAEILAKDYGVGSDVYSVTSFTELARDGQDCERWNMLHPLETPRV
PYIAQVMNDAPAVASTDYMKLFAEQVRTYVPADDYRVLGTDGFGRSDSRE
NLRHHFEVDASYVVVAALGELAKRGEIDKKVVADAIAKFNIDADKVNPRL
A
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 chain3lq2 Chain A 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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PDB3lq2 Communication between thiamin cofactors in the Escherichia coli pyruvate dehydrogenase complex E1 component active centers: evidence for a "direct pathway" between the 4'-aminopyrimidine N1' atoms.
Resolution1.96 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:0003824 catalytic activity
GO:0004739 pyruvate dehydrogenase (acetyl-transferring) activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3lq2, PDBe:3lq2, PDBj:3lq2
PDBsum3lq2
PubMed20106967
UniProtP0AFG9|ODP1_ECO57 Pyruvate dehydrogenase E1 component (Gene Name=aceE)

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