Structure of PDB 5xvt Chain A Binding Site BS02

Receptor Information
>5xvt 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 ID8FL
InChIInChI=1S/C12H20N4O8P2S/c1-7-10(3-4-23-26(21,22)24-25(18,19)20)27-12(17)16(7)6-9-5-14-8(2)15-11(9)13/h5,12,17H,3-4,6H2,1-2H3,(H,21,22)(H2,13,14,15)(H2,18,19,20)/t12-/m1/s1
InChIKeyGFCMTWPFATXWRY-GFCCVEGCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ncc(c(n1)N)CN2[C@@H](SC(=C2C)CCOP(=O)(O)OP(=O)(O)O)O
CACTVS 3.385Cc1ncc(CN2[C@H](O)SC(=C2C)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1
OpenEye OEToolkits 2.0.6Cc1ncc(c(n1)N)CN2C(SC(=C2C)CCOP(=O)(O)OP(=O)(O)O)O
CACTVS 3.385Cc1ncc(CN2[CH](O)SC(=C2C)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1
FormulaC12 H20 N4 O8 P2 S
Name2-[(2R)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-oxidanyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
ChEMBL
DrugBank
ZINC
PDB chain5xvt Chain A Residue 709 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xvt The Mesomeric Effect of Thiazolium on non-Kekule Diradicals in Pichia stipitis Transketolase.
Resolution0.85 Å
Binding residue
(original residue number in PDB)		H66 G114 L116 D155 G156 N185 I187 S188 I189 I248 H261
Binding residue
(residue number reindexed from 1)		H64 G112 L114 D153 G154 N183 I185 S186 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

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5xvt, PDBe:5xvt, PDBj:5xvt
PDBsum5xvt
PubMed29243887
UniProtP34736|TKT_PICST Transketolase (Gene Name=TKT)

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