Structure of PDB 1tka Chain A Binding Site BS02

Receptor Information
>1tka Chain A (length=678) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFTDIDKLAVSTIRILAVDTVSKANSGHPGAPLGMAPAAHVLWSQMRMNP
TNPDWINRDRFVLSNGHAVALLYSMLHLTGYDLSIEDLKQFRQLGSRTPG
HPEFELPGVEVTTGPLGQGISNAVGMAMAQANLAATYNKPGFTLSDNYTY
VFLGDGCLQEGISSEASSLAGHLKLGNLIAIYDDNKITIDGATSISFDED
VAKRYEAYGWEVLYVENGNEDLAGIAKAIAQAKLSKDKPTLIKMTTTIGY
GSLHAGSHSVHGAPLKADDVKQLKSKFGFNPDKSFVVPQEVYDHYQKTIL
KPGVEANNKWNKLFSEYQKKFPELGAELARRLSGQLPANWESKLPTYTAK
DSAVATRKLSETVLEDVYNQLPELIGGSADLTPSNLTRWKEALDFQPPSS
GSGNYSGRYIRYGIREHAMGAIMNGISAFGANYKPYGGTFLNFVSYAAGA
VRLSALSGHPVIWVATHDSIGVGEDGPTHQPIETLAHFRSLPNIQVWRPA
DGNEVSAAYKNSLESKHTPSIIALSRQNLPQLEGSSIESASKGGYVLQDV
ANPDIILVATGSEVSLSVEAAKTLAAKNIKARVVSLPDFFTFDKQPLEYR
LSVLPDNVPIMSVEVLATTCWGKYAHQSFGIDRFGASGKAPEVFKFFGFT
PEGVAERAQKTIAFYKGDKLISPLKKAF
Ligand information
Ligand IDN3T
InChIInChI=1S/C13H19N3O7P2S/c1-9-5-12(14)11(6-15-9)7-16-8-26-13(10(16)2)3-4-22-25(20,21)23-24(17,18)19/h5-6,8H,3-4,7H2,1-2H3,(H4-,14,15,17,18,19,20,21)
InChIKeyNWZZJKMZTWGIFE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(c(cn1)C[n+]2csc(c2C)CCO[P@](=O)(O)O[P@@](=O)(O)[O-])N
OpenEye OEToolkits 1.5.0Cc1cc(c(cn1)C[n+]2csc(c2C)CCOP(=O)(O)OP(=O)(O)[O-])N
CACTVS 3.341Cc1cc(N)c(C[n+]2csc(CCO[P](O)(=O)O[P](O)([O-])=O)c2C)cn1
CACTVS 3.341Cc1cc(N)c(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)([O-])=O)c2C)cn1
FormulaC13 H19 N3 O7 P2 S
Name3'-DEAZO-THIAMIN DIPHOSPHATE
ChEMBL
DrugBankDB02814
ZINC
PDB chain1tka Chain A Residue 681 [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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PDB1tka Specificity of coenzyme binding in thiamin diphosphate-dependent enzymes. Crystal structures of yeast transketolase in complex with analogs of thiamin diphosphate.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		H69 G116 P117 L118 D157 G158 N187 I189 T190 I191 H263
Binding residue
(residue number reindexed from 1)		H67 G114 P115 L116 D155 G156 N185 I187 T188 I189 H261
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.10,Kd=0.8uM
Enzymatic activity
Catalytic site (original residue number in PDB) H30 I250 H263 E418 H481
Catalytic site (residue number reindexed from 1) H28 I248 H261 E416 H479
Enzyme Commision number 2.2.1.1: transketolase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004802 transketolase activity
GO:0005515 protein binding
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0006098 pentose-phosphate shunt
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1tka, PDBe:1tka, PDBj:1tka
PDBsum1tka
PubMed8144674
UniProtP23254|TKT1_YEAST Transketolase 1 (Gene Name=TKL1)

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