Structure of PDB 1rp7 Chain A Binding Site BS01

Receptor Information
>1rp7 Chain A (length=801) 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
IWALNRGGHDPKKIYAAFKKAQETKGKATVILAHTIKGYGMGDAAMDGVR
HIRDRFNVPVSDADIEKLPYITFPEGSEEHTYLHAQRQKLHGYLPSRQPN
FTEKLELPSLQDFGALLEEQSKEISTTIAFVRALNVMLKNKSIKDRLVPI
IADEARTFGMEGLFRQIGIYSPEDEKGQILQEGINELGAGCSWLAAATSY
STNNLPMIPFYIYYSMFGFQRIGDLCWAAGDQQARGFLIGGTSGRTTLNG
EGLQHEDGHSHIQSLTIPNCISYDPAYAYEVAVIMHDGLERMYGEKQENV
YYYITTLNENYHMPAMPEGAEEGIRKGIYKLETIEGSKGKVQLLGSGSIL
RHVREAAEILAKDYGVGSDVYSVTSFTELARDGQDCERWNMLHPLETPRV
PYIAQVMNDAPAVASTDYMKLFAEQVRTYVPADDYRVLGTDGFGRSDSRE
NLRHHFEVDASYVVVAALGELAKRGEIDKKVVADAIAKFNIDADKVNPRL
A
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain1rp7 Chain A Residue 890 [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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PDB1rp7 Structural Determinants of Enzyme Binding Affinity: The E1 Component of Pyruvate Dehydrogenase from Escherichia coli in Complex with the Inhibitor Thiamin Thiazolone Diphosphate.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		D230 N260 Q262
Binding residue
(residue number reindexed from 1)		D175 N205 Q207
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1rp7, PDBe:1rp7, PDBj:1rp7
PDBsum1rp7
PubMed14992577
UniProtP0AFG8|ODP1_ECOLI Pyruvate dehydrogenase E1 component (Gene Name=aceE)

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