Structure of PDB 5xuf Chain A Binding Site BS02

Receptor Information
>5xuf Chain A (length=676) Species: 322104 (Scheffersomyces stipitis CBS 6054) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSVDQKAISTIRLLAVDAVAAANSGHPGAPLGLAPAAHAVFKKMRFNPKD
TKWINRDRFVLSNGHACALLYSMLVLYGYDLTVEDLKKFRQLGSKTPGHP
ENTDVPGAEVTTGPLGQGICNGVGIALAQAQFAATYNKPDFPISDSYTYV
FLGDGCLMEGVSSEASSLAGHLQLGNLIAFWDDNKISIDGSTEVAFTEDV
IARYKSYGWHIVEVSDADTDITAIAAAIDEAKKVTNKPTLVRLTTTIGFG
SLAQGTHGVHGAPLKADDIKQLKTKWGFNPEESFAVPAEVTASYNEHVAE
NQKIQQQWNELFAAYKQKYPELGAELQRRLDGKLPENWDKALPVYTPADA
AVATRKLSEIVLSKIIPEVPEIIGGSADLTPSNLTKAKGTVDFQPAATGL
GDYSGRYIRYGVREHAMGAIMNGIAAFGANYKNYGGTFLNFVSYAAGAVR
LSALSEFPITWVATHDSIGLGEDGPTHQPIETLAHFRATPNISVWRPADG
NETSAAYKSAIESTHTPHILALTRQNLPQLEGSSIEKASKGGYTLVQQDK
ADIIIVATGSEVSLAVDALKVLEGQGIKAGVVSLPDQLTFDKQSEEYKLS
VLPDGVPILSVEVMSTFGWSKYSHQQFGLNRFGASGKAPEIFKLFEFTPE
GVAERAAKTVAFYKGKDVVSPLRSAF
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 chain5xuf Chain A Residue 704 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5xuf The Mesomeric Effect of Thiazolium on non-Kekule Diradicals in Pichia stipitis Transketolase.
Resolution0.88 Å
Binding residue
(original residue number in PDB)		H66 L116 D155 G156 N185 I187 I189 I248 H261
Binding residue
(residue number reindexed from 1)		H65 L115 D154 G155 N184 I186 I188 I247 H260
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H27 I248 H261 E415 H478
Catalytic site (residue number reindexed from 1) H26 I247 H260 E414 H477
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:5xuf, PDBe:5xuf, PDBj:5xuf
PDBsum5xuf
PubMed29243887
UniProtP34736|TKT_PICST Transketolase (Gene Name=TKT)

[Back to BioLiP]