Structure of PDB 8qmf Chain A Binding Site BS01

Receptor Information
>8qmf Chain A (length=678) Species: 196600 (Vibrio vulnificus YJ016) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDRKHLANAIRALSMDGVQKANSGHPGAPMGMADIAEVLWRGHLNHNPSN
PEWADRDRFVLSNGHGSMLIYSLLHLSGYELSIDDLKNFRQLHSKTPGHP
EYGYAPGIETTTGPLGQGITNAVGMAMAEKALAAQFNKEGHDIVDHFTYV
FMGDGCLMEGISHEACSLAGTLGLGKLIAFWDDNGISIDGHVEGWFSDDT
PKRFEAYGWHVIPAVDGHNAEAINAAIEAAKADPRPTLICTKTIIGFGSP
NKSGSHDCHGAPLGAEEIAATRKELGWEHGPFEIPQEVYAEWSAKEAGAA
KEAAWNEKFAAYEAAYPELAAEFKRRVNGELPAQWEEKANQIIADLQANP
ANIASRKASQNALEAFGKMLPEFMGGSADLAPSNLTMWSGSKSLEASDFS
GNYIHYGVREFGMTAIMNGIALHGGFVPYGATFLMFMEYARNAMRMAALM
KVQNIQVYTHDSIGLGEDGPTHQPVEQIASLRLTPNMSTWRPCDQVESAV
AWKLAIERKDGPSALIFSRQNLAQQERTAEQVADIAKGGYILKDSDGKPE
LILIATGSEVELAVKAAEQLTAEGKKVRVVSMPATDAFDKQDAAYRESVL
PSDVTARIAIEAGITDFWYKYVGFDGRIIGMTTFGESAPADQLFEMFGFT
VENVVNTAKELLAENLYFQGLEHHHHHH
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 chain8qmf 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

[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]
PDB8qmf Structural determination and kinetic analysis of the Transketolase from Vibrio vulnificus reveal unexpected cooperative behavior.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H65 G113 L115 D154 G155 N184 I186 I188 I245 H259
Binding residue
(residue number reindexed from 1)		H65 G113 L115 D154 G155 N184 I186 I188 I245 H259
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:8qmf, PDBe:8qmf, PDBj:8qmf
PDBsum8qmf
PubMed38145310
UniProtQ7MDD4|TKT2_VIBVY Transketolase 2 (Gene Name=tkt2)

[Back to BioLiP]