Structure of PDB 1jxi Chain A Binding Site BS01

Receptor Information
>1jxi Chain A (length=254) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQRINALTIAGTDPSGGAGIQADLKTFSALGAYGCSVITALVAENTCGVQ
SVYRIEPDFVAAQLDSVFSDVRIDTTKIGMLAETDIVEAVAERLQRHHVR
NVVLDTVMLAKSGDPLLSPSAIETLRVRLLPQVSLITPNLPEAAALLDAP
HARTEQEMLAQGRALLAMGCEAVLMKGDWLFTREGEQRFRVNTKNTHGTG
CTLSAALAALRPRHRSWGETVNEAKAWLSAALAQADTLEVGKGIGPVHHF
HAWW
Ligand information
Ligand IDHMH
InChIInChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)
InChIKeyVUTBELPREDJDDH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c(N)c(cnc1C)CO
OpenEye OEToolkits 1.5.0Cc1ncc(c(n1)N)CO
CACTVS 3.341Cc1ncc(CO)c(N)n1
FormulaC6 H9 N3 O
Name4-AMINO-5-HYDROXYMETHYL-2-METHYLPYRIMIDINE
ChEMBLCHEMBL1233354
DrugBankDB02022
ZINCZINC000000895559
PDB chain1jxi Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jxi Crystal structure of 4-amino-5-hydroxymethyl-2-methylpyrimidine phosphate kinase from Salmonella typhimurium at 2.3 A resolution.
Resolution2.64 Å
Binding residue
(original residue number in PDB)		G11 T12 E44 C213
Binding residue
(residue number reindexed from 1)		G11 T12 E44 C201
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K176 T208 G210 T211 G212 C213
Catalytic site (residue number reindexed from 1) K176 T196 G198 T199 G200 C201
Enzyme Commision number 2.7.1.49: hydroxymethylpyrimidine kinase.
2.7.4.7: phosphooxymethylpyrimidine kinase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005524 ATP binding
GO:0008902 hydroxymethylpyrimidine kinase activity
GO:0008972 phosphomethylpyrimidine kinase activity
GO:0016301 kinase activity
Biological Process
GO:0009228 thiamine biosynthetic process
GO:0009229 thiamine diphosphate biosynthetic process
GO:0016310 phosphorylation
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Cellular Component
External links
PDB RCSB:1jxi, PDBe:1jxi, PDBj:1jxi
PDBsum1jxi
PubMed11839308
UniProtP55882|THID_SALTY Hydroxymethylpyrimidine/phosphomethylpyrimidine kinase (Gene Name=thiD)

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