Structure of PDB 1w88 Chain C Binding Site BS02

Receptor Information
>1w88 Chain C (length=343) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FQFPFAEQLEKVAEQFPTFQILNEEGEVVNEEAMPELSDEQLKELMRRMV
YTRILDQRSISLNRQGRLGFYAPTAGQEASQIASHFALEKEDFILPGYRD
VPQIIWHGLPLYQAFLFSRGHFHGNQIPEGVNVLPPQIIIGAQYIQAAGV
ALGLKMRGKKAVAITYTGDGGTSQGNFYQGINFAGAFKAPAIFVVQNNRF
AISTPVEKQTVAKTLAQKAVAAGIPGIQVDGMDPLAVYAAVKAARERAIN
GEGPTLIETLCFRYWAKKDPLVRFRKFLEAKGLWSEEEENNVIEQAKEEI
KEAIKKADETPKQKVTDLISIMFEELPFNLKEQYEIYKEKESK
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 chain1w88 Chain C Residue 1370 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1w88 A Molecular Switch and Proton-Wire Synchronize the Active Sites in Thiamine-Dependent Enzymes
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y102 R103 I144 G172 D173 G174 A205 I206 R267
Binding residue
(residue number reindexed from 1)		Y98 R99 I140 G168 D169 G170 A201 I202 R263
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S65 I142 R267
Catalytic site (residue number reindexed from 1) S61 I138 R263
Enzyme Commision number 1.2.4.1: pyruvate dehydrogenase (acetyl-transferring).
Gene Ontology
Molecular Function
GO:0004739 pyruvate dehydrogenase (acetyl-transferring) activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0016624 oxidoreductase activity, acting on the aldehyde or oxo group of donors, disulfide as acceptor
Biological Process
GO:0009083 branched-chain amino acid catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1w88, PDBe:1w88, PDBj:1w88
PDBsum1w88
PubMed15514159
UniProtP21873|ODPA_GEOSE Pyruvate dehydrogenase E1 component subunit alpha (Gene Name=pdhA)

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