Structure of PDB 7wrt Chain D Binding Site BS01

Receptor Information
>7wrt Chain D (length=650) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KETRDLETLSVNAIRFLAIDAVEKARSGHPGMPMGMAPLAYLLFREVMRH
NPLDPDWPDRDRFVLSAGHGSMLLYAVLHLTGYDLPLEELKSFRQWGSKT
PGHPERGHTPGVEVTTGPLGQGISTAVGLALAERKLAAEFNRPGHVVVDH
YTYVLASDGDLMEGVSGEAASLAGHWGLSKLIVFWDDNRISIDGPTDLAF
TEDVLARYRAYGWQTLRVEDVNDLEALRKAIKLAKLDERPTLIAVRSHIG
FGSPKQDSAKAHGEPLGPEAVEATRRNLGWPYPPFVVPEEVYRHMDMREK
GRAWQEAWEKALEAYARAYPDLHQELMRRLRGELPPLPEEPPSFDKPIAT
RAASGRALNLLAPRLPELLGGSADLTPSNNTKAEGMEDFSRANPLGRYLH
FGVREHAMGAILNGLNLHGGYRAYGGTFLVFSDYMRPAIRLAALMGVPTV
FVFTHDSIALGEDGPTHQPVEHLMSLRAMPNLFVIRPADAYETFYAWLVA
LRRKEGPTALVLTRQAVPLLSPEKARGLLRGGYVLEDVEEPQGVLVATGS
EVHLALRAQALLREKGVRVRVVSLPSFELFAAQPEAYRKEVLPPGLPVVA
VEAGASLGWERYAHKVVALDRFGASAPYPEVYERLGFTPERVAEAFLSLV
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 chain7wrt Chain C Residue 701 [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]
PDB7wrt Structural and biochemical characterizations of Thermus thermophilus HB8 transketolase producing a heptulose.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		D375 V404 E406 F432 Y435
Binding residue
(residue number reindexed from 1)		D374 V403 E405 F431 Y434
Annotation score1
Enzymatic activity
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:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7wrt, PDBe:7wrt, PDBj:7wrt
PDBsum7wrt
PubMed36441206
UniProtQ5SM35

[Back to BioLiP]