Structure of PDB 7rk0 Chain B Binding Site BS01

Receptor Information
>7rk0 Chain B (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 A Residue 302 [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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PDB7rk0 Structure and function of aerotolerant, multiple-turnover THI4 thiazole synthases.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		M158 D160
Binding residue
(residue number reindexed from 1)		M156 D158
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

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