Structure of PDB 5dd7 Chain B Binding Site BS02

Receptor Information
>5dd7 Chain B (length=305) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAEFSIIDQYFNRQSHPDVALGIGDDSALITPPPNQQLVICADTLVAGRH
FPLETSPHAIGWKSVAVNLSDIAAMGAKPHSILLAISLPQVDHEWLEGFS
QGIYDCCNQFGVALIGGDTTQGPHLTITVTAMGWIETGKAVLRSGAKVGD
YVCVSGQIGDAAYGLQHLGHSLQQRLDYPTPRCKLGEELKGLASSMIDVS
DGLAQDLGHILKASKVGARLILEKLPVDPVLQQIEEQQRWQYALAGGDDY
ELCFTITPQNYEKLLQKQLDVKITMIGQIVEQTKLTFEHLGSDYPLQIHG
YQHFA
Ligand information
Ligand IDTPS
InChIInChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1
InChIKeyHZSAJDVWZRBGIF-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
FormulaC12 H18 N4 O4 P S
NameTHIAMIN PHOSPHATE
ChEMBLCHEMBL1236378
DrugBank
ZINCZINC000001532839
PDB chain5dd7 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5dd7 Crystal structures of thiamine monophosphate kinase from Acinetobacter baumannii in complex with substrates and products.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		R49 H50 L165 S200 D201 D248 Y301 H303
Binding residue
(residue number reindexed from 1)		R49 H50 L165 S200 D201 D248 Y301 H303
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.4.16: thiamine-phosphate kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005524 ATP binding
GO:0009030 thiamine-phosphate kinase activity
GO:0016301 kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0009228 thiamine biosynthetic process
GO:0009229 thiamine diphosphate biosynthetic process
GO:0016310 phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5dd7, PDBe:5dd7, PDBj:5dd7
PDBsum5dd7
PubMed30867460
UniProtA0A0D5YC82

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