Structure of PDB 5xqk Chain A Binding Site BS01

Receptor Information
>5xqk Chain A (length=675) Species: 322104 (Scheffersomyces stipitis CBS 6054) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVDQKAISTIRLLAVDAVAAANSGHPGAPLGLAPAAHAVFKKMRFNPKDT
KWINRDRFVLSNGHACALLYSMLVLYGYDLTVEDLKKFRQLGSKTPGHPE
NTDVPGAEVTTGPLGQGICNGVGIALAQAQFAATYNKPDFPISDSYTYVF
LGDGCLMEGVSSEASSLAGHLQLGNLIAFWDDNKISIDGSTEVAFTEDVI
ARYKSYGWHIVEVSDADTDITAIAAAIDEAKKVTNKPTLVRLTTTIGFGS
LAQGTHGVHGAPLKADDIKQLKTKWGFNPEESFAVPAEVTASYNEHVAEN
QKIQQQWNELFAAYKQKYPELGAELQRRLDGKLPENWDKALPVYTPADAA
VATRKLSEIVLSKIIPEVPEIIGGSADLTPSNLTKAKGTVDFQPAATGLG
DYSGRYIRYGVREHAMGAIMNGIAAFGANYKNYGGTFLNFVSYAAGAVRL
SALSEFPITWVATHDSIGLGEDGPTHQPIETLAHFRATPNISVWRPADGN
ETSAAYKSAIESTHTPHILALTRQNLPQLEGSSIEKASKGGYTLVQQDKA
DIIIVATGSEVSLAVDALKVLEGQGIKAGVVSLPDQLTFDKQSEEYKLSV
LPDGVPILSVEVMSTFGWSKYSHQQFGLNRFGASGKAPEIFKLFEFTPEG
VAERAAKTVAFYKGKDVVSPLRSAF
Ligand information
Ligand IDT5X
InChIInChI=1S/C17H29N4O15P3S/c1-9-13(3-4-34-39(32,33)36-38(29,30)31)40-16(21(9)6-11-5-19-10(2)20-15(11)18)17(25,8-22)14(24)12(23)7-35-37(26,27)28/h5,12,14,22-25H,3-4,6-8H2,1-2H3,(H6-,18,19,20,26,27,28,29,30,31,32,33)/p+1/t12-,14+,17+/m1/s1
InChIKeyCRLXIEJPMQNLRP-IFIJOSMWSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCC(O)C(O)C(O)(c1sc(c([n+]1Cc2cnc(nc2N)C)C)CCOP(=O)(O)OP(=O)(O)O)CO
CACTVS 3.341Cc1ncc(C[n+]2c(C)c(CCO[P@](O)(=O)O[P](O)(O)=O)sc2[C@](O)(CO)[C@@H](O)[C@H](O)CO[P](O)(O)=O)c(N)n1
CACTVS 3.341Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C](O)(CO)[CH](O)[CH](O)CO[P](O)(O)=O)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(CO)(C(C(COP(=O)(O)O)O)O)O)CCOP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@](CO)([C@H]([C@@H](COP(=O)(O)O)O)O)O)CCO[P@@](=O)(O)OP(=O)(O)O
FormulaC17 H30 N4 O15 P3 S
Name2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thia zol-3-ium-2-yl}-5-O-phosphono-D-xylitol;
D-XYLULOSE-5-PHOSPHATE THIAMIN DIPHOSPHATE ADDUCT
ChEMBL
DrugBank
ZINCZINC000024933683
PDB chain5xqk Chain A Residue 701 [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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PDB5xqk Evidence of Diradicals Involved in the Yeast Transketolase Catalyzed Keto-Transferring Reactions.
Resolution1.12 Å
Binding residue
(original residue number in PDB)		H27 H66 H100 G114 L116 D155 G156 N185 I187 I189 I248 H261
Binding residue
(residue number reindexed from 1)		H25 H64 H98 G112 L114 D153 G154 N183 I185 I187 I246 H259
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H27 I248 H261 E415 H478
Catalytic site (residue number reindexed from 1) H25 I246 H259 E413 H476
Enzyme Commision number 2.2.1.1: transketolase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004802 transketolase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0006098 pentose-phosphate shunt
Cellular Component
GO:0005634 nucleus
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5xqk, PDBe:5xqk, PDBj:5xqk
PDBsum5xqk
PubMed30155962
UniProtP34736|TKT_PICST Transketolase (Gene Name=TKT)

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