Structure of PDB 4kxy Chain A Binding Site BS02

Receptor Information
>4kxy Chain A (length=620) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESYHKPDQQKLQALKDTANRLRISSIQATTAAGSGHPTSCCSAAEIMAVL
FFHTMRYKSQDPRNPHNDRFVLSKGHAAPILYAVWAEAGFLAEAELLNLR
KISSDLDGHPVPKQAFTDVATGSLGQGLGAACGMAYTGKYFDKASYRVYC
LLGDGELSEGSVWEAMAFASIYKLDNLVAILDINRLGQSDPAPLQHQMDI
YQKRCEAFGWHAIIVDGHSVEELCKAFGQAKHQPTAIIAKTFKGRGITGV
EDKESWHGKPLPKNMAEQIIQEIYSQIQSKKKILATPPQEDAPSVDIANI
RMPSLPSYKVGDKIATRKAYGQALAKLGHASDRIIALDGDTKNSTFSEIF
KKEHPDRFIECYIAEQNMVSIAVGCATRNRTVPFCSTFAAFFTRAFDQIR
MAAISESNINLCGSHCGVSIGEDGPSQMALEDLAMFRSVPTSTVFYPSDG
VATEKAVELAANTKGICFIRTSRPENAIIYNNNEDFQVGQAKVVLKSKDD
QVTVIGAGVTLHEALAAAELLKKEKINIRVLDPFTIKPLDRKLILDSARA
TKGRILTVEDHYYEGGIGEAVSSAVVGEPGITVTHLAVNRVPRSGKPAEL
LKMFGIDRDAIAQAVRGLIT
Ligand information
Ligand ID1U0
InChIInChI=1S/C15H23N3O9P2S/c1-8-11(5-10-6-17-9(2)18-15(10)16)14(12(20)7-19)30-13(8)3-4-26-29(24,25)27-28(21,22)23/h6,12,19-20H,3-5,7H2,1-2H3,(H,24,25)(H2,16,17,18)(H2,21,22,23)/t12-/m1/s1
InChIKeyAZNRIYLXMXTRTE-GFCCVEGCSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCCc1sc(c(c1C)Cc2cnc(nc2N)C)C(O)CO
OpenEye OEToolkits 1.7.6Cc1c(sc(c1Cc2cnc(nc2N)C)C(CO)O)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.370Cc1ncc(Cc2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[CH](O)CO)c(N)n1
CACTVS 3.370Cc1ncc(Cc2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@H](O)CO)c(N)n1
OpenEye OEToolkits 1.7.6Cc1c(sc(c1Cc2cnc(nc2N)C)[C@@H](CO)O)CCOP(=O)(O)OP(=O)(O)O
FormulaC15 H23 N3 O9 P2 S
Name2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1,2-dihydroxyethyl]-3-methylthiophen-2-yl}ethyl trihydrogen diphosphate
ChEMBL
DrugBank
ZINCZINC000098208028
PDB chain4kxy Chain A Residue 709 [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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PDB4kxy Sub-angstrom-resolution crystallography reveals physical distortions that enhance reactivity of a covalent enzymatic intermediate.
Resolution1.26 Å
Binding residue
(original residue number in PDB)		H37 S40 K75 H77 L125 G156 E157 N185 L187 Q189 K244 H258
Binding residue
(residue number reindexed from 1)		H36 S39 K74 H76 L124 G155 E156 N184 L186 Q188 K243 H257
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H37 K244 H258 E366 R395 Q428
Catalytic site (residue number reindexed from 1) H36 K243 H257 E365 R394 Q427
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4kxy, PDBe:4kxy, PDBj:4kxy
PDBsum4kxy
PubMed23965678
UniProtP29401|TKT_HUMAN Transketolase (Gene Name=TKT)

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