Brand  (β version)

PDB ID: 6B7E

Hetero Atom Contents

  The number of atoms exceeds 100,000.
  So, it can not be displayed here.

Select unit:

Select hetatm:   

close
information
centroid:
interaction residue:

Select chain:   Sequence  

Data format:   

Color scheme of protein:

Ligands
Code Name Style Show Link
SO4 Sulfate ion PoSSuM
DMS Dimethyl sulfoxide PoSSuM
CWA (4r)-4-[5-(difluoromethyl)-1h-imidazol-1-yl]-3,3-dimethyl-3,4-dihydro-1h-2-benzopyran-1-one PoSSuM
Non-standard Residues
Code Name Show
Glycosylation
Code Name Emphasize
Modification
Code Name Show

Structure summary

Code : 6B7E   PDBj   RCSB PDB   PDBe
Header : TRANSFERASE
Title : Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-4-(5-(difluoromethyl)-1H-imidazol-1-yl)-3,3-dimethylisochroman-1-one
Release Data : 2017-12-27
Compound :
mol_id molecule chains synonym
1 Phosphopantetheine adenylyltransferase A,B Dephospho-CoA pyrophosphorylase,Pantetheine-phosphate adenylyltransferase,PPAT
ec: 2.7.7.3
Source :
mol_id organism_scientific expression_system
1 Escherichia coli (strain K12)  (taxid:83333) Escherichia coli  (taxid:562)
strain: K12
gene: coaD, kdtB, yicA, b3634, JW3609
Authors : Proudfoot, A.W., Bussiere, D., Lingel, A.
Keywords : CoaD, TRANSFERASE
Exp. method : X-RAY DIFFRACTION ( 2.1040 Å )
Citation :

High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization.

Proudfoot, A.,Bussiere, D.E.,Lingel, A.
(2017)  J. Am. Chem. Soc.  139 : 17824 - 17833

PubMed: 29190085
DOI: 10.1021/jacs.7b07171

Reaction

Chain : A, B
UniProt : P0A6I6 (COAD_ECOLI)
Reaction: EC: Evidence:
Physiological Direction:
(R)-4'-phosphopantetheine + ATP + H(+) = 3'-dephospho-CoA + diphosphate 2.7.7.3 HAMAP-Rule:MF_00151, PubMed:10480925, PubMed:17873050
-
Cofactor: Evidence: Note:
Mg(2+) ECO:0000269 | PubMed:11812124
Crystallized in the absence of Mg(2+), the catalytic metal is not bound by the protein but probably by non-esterified oxygen atoms from ATP and/or ordered H(2)O (PubMed:11812124).