Structure of PDB 5dd7 Chain A Binding Site BS02

Receptor Information

>5dd7 Chain A (length=305) Species: 470 (Acinetobacter baumannii)

MAEFSIIDQYFNRQSHPDVALGIGDDSALITPPPNQQLVICADTLVAGRH
FPLETSPHAIGWKSVAVNLSDIAAMGAKPHSILLAISLPQVDHEWLEGFS
QGIYDCCNQFGVALIGGDTTQGPHLTITVTAMGWIETGKAVLRSGAKVGD
YVCVSGQIGDAAYGLQHLGHSLQQRLDYPTPRCKLGEELKGLASSMIDVS
DGLAQDLGHILKASKVGARLILEKLPVDPVLQQIEEQQRWQYALAGGDDY
ELCFTITPQNYEKLLQKQLDVKITMIGQIVEQTKLTFEHLGSDYPLQIHG
YQHFA

Ligand information

• Ligand ID: TPS
• InChI: InChI=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
• InChIKey: HZSAJDVWZRBGIF-UHFFFAOYSA-O
• SMILES:
  CACTVS 3.341: Cc1ncc(C[n+]2csc(CCO[P](O)(O)=O)c2C)c(N)n1
  OpenEye OEToolkits 1.5.0: Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O
  ACDLabs 10.04: O=P(O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
• Formula: C12 H18 N4 O4 P S
• Name: THIAMIN PHOSPHATE
• ChEMBL: CHEMBL1236378
• ZINC: ZINC000001532839
• PDB chain: 5dd7 Chain A Residue 408

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5dd7 Crystal structures of thiamine monophosphate kinase from Acinetobacter baumannii in complex with substrates and products.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): R49 H50 F51 L165 D201 D248 Y301 H303
• Binding residue (residue number reindexed from 1): R49 H50 F51 L165 D201 D248 Y301 H303
• Annotation score: 5

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

External links

• PDB: RCSB:5dd7, PDBe:5dd7, PDBj:5dd7
• PDBsum: 5dd7
• PubMed: 30867460
• UniProt: A0A0D5YC82