Structure of PDB 8r3p Chain D Binding Site BS02

Receptor Information
>8r3p Chain D (length=668) Species: 1352 (Enterococcus faecium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFDKIDQLGVNTIRTLSIEAVQKANSGHPGLPMGAAPMAYALWTKHLKVN
PTTSKNWADRDRFVLSAGHGSAMLYSLLHLAGYQVTIDDLKQFRQWDSKT
PGHPEVHHTDGVEATTGPLGQGIAMAVGMAMAEAHLAATYNKENFNVMDH
YTYAICGDGDLMEGVSQEASSMAGHMKLGKLIVLYDSNDISLDGPTSKAF
TENVGARYEAYGWQHILVKDGNDLEAISKAIEEAKAETDKPTLIEVKTVI
GYGAPKEGTSAVHGAPLGEDGIKMAKEVYGWEYPDFTVPEEVAARFHQTM
IEEGQKAEDAWNEMFANYKKAYPELAQQFEDAFDGKLPENWDAELPTYEV
GSSQASRVSSKEVIQELSKAIPSFWGGSADLSGSNNTMVAADKDFTPEHY
EGRNIWFGVREFAMASAMNGIQLHGGTRIYGGTFFVFVDYLRPAVRLAAI
QHTPVVYVLTHDSVAVGEDGPTHEPIEQLASVRCMPGVQVIRPADGNETR
AAWKVAMETTDAPTILVLSRQNLPVLPSTKEVADEMVKKGAYVLSPSQGE
TPEGILIATGSEVDLAVKAQKELAEKGKDVSVVSMPSFDLFEKQSSEYKE
SVLPKSVKKRVAIEAAASFGWERYVGTEGATITIDHFGASAPGTKILEEF
GFTVENVVNTYNQLSENL
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 chain8r3p Chain D Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8r3p Are Transketolases relevant Targets fighting Human Pathogens? A comparative Biochemical, Bioinformatic and Structural Study
Resolution2.9 Å
Binding residue
(original residue number in PDB)		H69 L119 G157 D158 G159 N188 I190 L192 I250 H263
Binding residue
(residue number reindexed from 1)		H69 L119 G157 D158 G159 N188 I190 L192 I250 H263
Annotation score1
Enzymatic activity
Enzyme Commision number 2.2.1.1: transketolase.
Gene Ontology
Molecular Function
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8r3p, PDBe:8r3p, PDBj:8r3p
PDBsum8r3p
PubMed
UniProtA0A133CKH8

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