Structure of PDB 7rk0 Chain D Binding Site BS01

Receptor Information
>7rk0 Chain D (length=262) Species: 228745 (Thermovibrio ammonificans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLSEVVISEAIITAFMEKLKSHLETDVAIVGGGPSGLVAGYYLAKKGYRV
AIFERRLSIGGGMWAGAMFFNEIVVQEMGREILDEFGVNYREFKPGYYLA
DAVEATTTIASKAVKAGATVFNGVTAEDVVLKQVNGQYRVCGLVINWTTV
ELNHLMVDPLVITAKYVVDATGHDASVVSTLQRKAGIKLNTETGCVVGEK
PLWASVGEEDTVKNSKEVFPGIYVSGMAANATCGSHRMGPVFGGMLMSGK
KVAEEIAAKLNQ
Ligand information
Ligand ID48H
InChIInChI=1S/C17H24N6O14P2/c1-7(19-2-10(25)26)12(27)8(24)3-34-38(30,31)37-39(32,33)35-4-9-13(28)14(29)17(36-9)23-6-22-11-15(18)20-5-21-16(11)23/h5-6,8-9,13-14,17,24,28-29H,2-4H2,1H3,(H,25,26)(H,30,31)(H,32,33)(H2,18,20,21)/b19-7+/t8-,9-,13-,14-,17-/m1/s1
InChIKeyIOANXAZHBCZCOH-NTPWJJDISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(=NCC(=O)O)C(=O)C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O
CACTVS 3.385CC(=NCC(O)=O)C(=O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01O=C(O)C/N=C(/C(=O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C
CACTVS 3.385CC(=NCC(O)=O)C(=O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.9.2C/C(=N\CC(=O)O)/C(=O)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O
FormulaC17 H24 N6 O14 P2
Name2-[(E)-[(4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-3-oxidanylidene-pentan-2-ylidene]amino]ethanoic acid
ChEMBL
DrugBank
ZINCZINC000584904644
PDB chain7rk0 Chain D Residue 302 [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]
PDB7rk0 Structure and function of aerotolerant, multiple-turnover THI4 thiazole synthases.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		V32 G33 G35 P36 S37 E56 R57 R58 G63 G64 A128 A172 T173 G174 H175 G228 M229 R239 G241 F244 M247
Binding residue
(residue number reindexed from 1)		V30 G31 G33 P34 S35 E54 R55 R56 G61 G62 A126 A170 T171 G172 H173 G226 M227 R237 G239 F242 M245
Annotation score2
Enzymatic activity
Enzyme Commision number 2.4.2.59: sulfide-dependent adenosine diphosphate thiazole synthase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0016740 transferase activity
GO:0016763 pentosyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0009228 thiamine biosynthetic process
GO:0009229 thiamine diphosphate biosynthetic process
GO:0052837 thiazole biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7rk0, PDBe:7rk0, PDBj:7rk0
PDBsum7rk0
PubMed34409984
UniProtE8T346

[Back to BioLiP]