Structure of PDB 1w85 Chain F Binding Site BS01

Receptor Information
>1w85 Chain F (length=324) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQMTMVQAITDALRIELKNDPNVLIFGEDVGVNGGVFRATEGLQAEFGED
RVFDTPLAESGIGGLAIGLALQGFRPVPEIQFFGFVYEVMDSICGQMARI
RYRTGGRYHMPITIRSPFGGGVHTPELHSDSLEGLVAQQPGLKVVIPSTP
YDAKGLLISAIRDNDPVIFLEHLKLYRSFRQEVPEGEYTIPIGKADIKRE
GKDITIIAYGAMVHESLKAAAELEKEGISAEVVDLRTVQPLDIETIIGSV
EKTGRAIVVQEAQRQAGIAANVVAEINERAILSLEAPVLRVAAPDTVYPF
AQAESVWLPNFKDVIETAKKVMNF
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 chain1w85 Chain G Residue 1370 [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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PDB1w85 A molecular switch and proton wire synchronize the active sites in thiamine enzymes.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		E28 L57 E59 F85
Binding residue
(residue number reindexed from 1)		E28 L57 E59 F85
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E59 E88 H128
Catalytic site (residue number reindexed from 1) E59 E88 H128
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:0005515 protein binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:1w85, PDBe:1w85, PDBj:1w85
PDBsum1w85
PubMed15514159
UniProtP21874|ODPB_GEOSE Pyruvate dehydrogenase E1 component subunit beta (Gene Name=pdhB)

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