Structure of PDB 1l8a Chain B Binding Site BS03

Receptor Information
>1l8a Chain B (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 IDTPP
InChIInChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
InChIKeyAYEKOFBPNLCAJY-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
FormulaC12 H19 N4 O7 P2 S
NameTHIAMINE DIPHOSPHATE
ChEMBLCHEMBL1236376
DrugBank
ZINCZINC000008215517
PDB chain1l8a Chain B Residue 887 [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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PDB1l8a Structure of the pyruvate dehydrogenase multienzyme complex E1 component from Escherichia coli at 1.85 A resolution.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		D521 E522 I569 E571 F602
Binding residue
(residue number reindexed from 1)		D453 E454 I484 E486 F517
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:1l8a, PDBe:1l8a, PDBj:1l8a
PDBsum1l8a
PubMed11955070
UniProtP0AFG8|ODP1_ECOLI Pyruvate dehydrogenase E1 component (Gene Name=aceE)

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