Structure of PDB 5hje Chain A Binding Site BS01

Receptor Information
>5hje 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 IDTPP
InChIInChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
InChIKeyAYEKOFBPNLCAJY-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
FormulaC12 H19 N4 O7 P2 S
NameTHIAMINE DIPHOSPHATE
ChEMBLCHEMBL1236376
DrugBank
ZINCZINC000008215517
PDB chain5hje 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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PDB5hje Structural and biochemical interrogation on transketolase from Pichia stipitis for new functionality
Resolution1.4 Å
Binding residue
(original residue number in PDB)		H66 G114 L116 D155 G156 N185 I187 I189 I248 H261
Binding residue
(residue number reindexed from 1)		H65 G113 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5hje, PDBe:5hje, PDBj:5hje
PDBsum5hje
PubMed27578891
UniProtP34736|TKT_PICST Transketolase (Gene Name=TKT)

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