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Structure of PDB 8waa Chain B Binding Site BS03

Receptor Information

>8waa Chain B (length=620) Species: 9606 (Homo sapiens)

ESYHKPDQQKLQALKDTANRLRISSIQATTAAGSGHPTSCCSAAEIMAVL
FFHTMRYKSQDPRNPHNDRFVLSKGHAAPILYAVWAEAGFLAEAELLNLR
KISSDLDGHPVPKQAFTDVATGSLGQGLGAACGMAYTGKYFDKASYRVYC
LLGDGELSEGSVWEAMAFASIYKLDNLVAILDINRLGQSDPAPLQHQMDI
YQKRCEAFGWHAIIVDGHSVEELCKAFGQAKHQPTAIIAKTFKGRGITGV
EDKESWHGKPLPKNMAEQIIQEIYSQIQSKKKILATPPQEDAPSVDIANI
RMPSLPSYKVGDKIATRKAYGQALAKLGHASDRIIALDGDTKNSTFSEIF
KKEHPDRFIECYIAEQNMVSIAVGCATRNRTVPFCSTFAAFFTRAFDQIR
MAAISESNINLCGSHCGVSIGEDGPSQMALEDLAMFRSVPTSTVFYPSDG
VATEKAVELAANTKGICFIRTSRPENAIIYNNNEDFQVGQAKVVLKSKDD
QVTVIGAGVTLHEALAAAELLKKEKINIRVLDPFTIKPLDRKLILDSARA
TKGRILTVEDHYYEGGIGEAVSSAVVGEPGITVTHLAVNRVPRSGKPAEL
LKMFGIDRDAIAQAVRGLIT

Ligand information

• Ligand ID: 3GR
• InChI: InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1
• InChIKey: MNQZXJOMYWMBOU-VKHMYHEASA-N
• SMILES:
  CACTVS 3.385: OC[C@@H](O)C=O
  ACDLabs 12.01: C(O)C(O)C=O
  OpenEye OEToolkits 2.0.7: C(C(C=O)O)O
  OpenEye OEToolkits 2.0.7: C([C@H](C=O)O)O
  CACTVS 3.385: OC[CH](O)C=O
• Formula: C3 H6 O3
• Name: D-Glyceraldehyde;
  GLYCERALDEHYDE;
  (2R)-2,3-DIHYDROXYPROPANAL
• DrugBank: DB02536
• ZINC: ZINC000000895313
• PDB chain: 8waa Chain B Residue 702

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8waa Multifaceted Role of the Substrate Phosphate Group in Transketolase Catalysis
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): R318 S345 H416 R474
• Binding residue (residue number reindexed from 1): R317 S344 H415 R473
• Annotation score: 2

Enzymatic activity

• Enzyme Commision number: 2.2.1.1: transketolase.

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0003824 catalytic activity
• GO:0004802 transketolase activity
• GO:0005509 calcium ion binding
• GO:0005515 protein binding
• GO:0016740 transferase activity
• GO:0016744 transketolase or transaldolase activity
• GO:0030976 thiamine pyrophosphate binding
• GO:0042803 protein homodimerization activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006098 pentose-phosphate shunt
• GO:0006796 phosphate-containing compound metabolic process
• GO:0009052 pentose-phosphate shunt, non-oxidative branch
• GO:0019637 organophosphate metabolic process
• GO:0040008 regulation of growth
• GO:0046166 glyceraldehyde-3-phosphate biosynthetic process
• GO:1901135 carbohydrate derivative metabolic process
• GO:1901159 xylulose 5-phosphate biosynthetic process

Cellular Component

• GO:0005654 nucleoplasm
• GO:0005737 cytoplasm
• GO:0005777 peroxisome
• GO:0005789 endoplasmic reticulum membrane
• GO:0005829 cytosol
• GO:0016604 nuclear body
• GO:0031982 vesicle
• GO:0070062 extracellular exosome

External links

• PDB: RCSB:8waa, PDBe:8waa, PDBj:8waa
• PDBsum: 8waa
• UniProt: P29401|TKT_HUMAN Transketolase (Gene Name=TKT)

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