Structure of PDB 1umb Chain A Binding Site BS02

Receptor Information
>1umb Chain A (length=362) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HRFETFTEEPIRLIGEEGEWLGDFPLDLEGEKLRRLYRDMLAARMLDERY
TILIRTGKTSFIAPAAGHEAAQVAIAHAIRPGFDWVFPYYRDHGLALALG
IPLKELLGQMLATKADPNKGRQMPEHPGSKALNFFTVASPIASHVPPAAG
AAISMKLLRTGQVAVCTFGDGATSEGDWYAGINFAAVQGAPAVFIAENNF
YAISVDYRHQTHSPTIADKAHAFGIPGYLVDGMDVLASYYVVKEAVERAR
RGEGPSLVELRVYRYGPHSSADDDSRYRPKEEVAFWRKKDPIPRFRRFLE
ARGLWNEEWEEDVREEIRAELERGLKEAEEAGPVPPEWMFEDVFAEKPWH
LLRQEALLKEEL
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 chain1umb Chain A Residue 1402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1umb Ligand-induced Conformational Changes and a Reaction Intermediate in Branched-chain 2-Oxo Acid Dehydrogenase (E1) from Thermus thermophilus HB8, as Revealed by X-ray Crystallography
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y94 Y95 R96 P145 I146 G174 D175 G176 N204 Y206 A207 I208 H273
Binding residue
(residue number reindexed from 1)		Y89 Y90 R91 P140 I141 G169 D170 G171 N199 Y201 A202 I203 H268
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) I57 S144 R269 H273 S274 Y282
Catalytic site (residue number reindexed from 1) I52 S139 R264 H268 S269 Y277
Enzyme Commision number 1.2.4.4: 3-methyl-2-oxobutanoate dehydrogenase (2-methylpropanoyl-transferring).
Gene Ontology
Molecular Function
GO:0003863 3-methyl-2-oxobutanoate dehydrogenase (2-methylpropanoyl-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
GO:0046872 metal ion binding
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:1umb, PDBe:1umb, PDBj:1umb
PDBsum1umb
PubMed15033367
UniProtQ5SLR4|ODBA_THET8 2-oxoisovalerate dehydrogenase subunit alpha (Gene Name=TTHA0229)

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