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PDBsum entry 3ivc
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protein ligands Protein-protein interface(s) links
Ligase PDB id
3ivc

 

 

 

 

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Contents
Protein chains
298 a.a. *
277 a.a. *
Ligands
FG4 ×2
GOL ×9
SO4 ×2
EOH ×2
Waters ×332
* Residue conservation analysis
PDB id:
3ivc
Name: Ligase
Title: Crystal structure of pantothenate synthetase in complex with 2-(2- ((benzofuran-2-ylmethoxy)carbonyl)-5-methoxy-1h-indol-1-yl)acetic acid
Structure: Pantothenate synthetase. Chain: a, b. Fragment: unp residues 1-301. Synonym: ps, pantoate-beta-alanine ligase, pantoate-activating enzyme. Engineered: yes. Mutation: yes
Source: Mycobacterium tuberculosis. Organism_taxid: 1773. Strain: h37rv. Gene: mt3707, mtcy07h7b.20, panc, rv3602c. Expressed in: escherichia coli. Expression_system_taxid: 562.
Resolution:
2.13Å     R-factor:   0.165    
Authors: H.L.Silvestre,A.W.Hung,S.Wen,A.Ciulli,T.L.Blundell,C.Abell
Key ref: A.W.Hung et al. (2009). Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase. Angew Chem Int Ed Engl, 48, 8452-8456. PubMed id: 19780086
Date:
31-Aug-09     Release date:   13-Oct-09    
PROCHECK
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 Headers
 References

Protein chain
Pfam   ArchSchema ?
P9WIL5  (PANC_MYCTU) -  Pantothenate synthetase from Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
Seq:
Struc: 		309 a.a.
298 a.a.*
Protein chain
Pfam   ArchSchema ?
P9WIL5  (PANC_MYCTU) -  Pantothenate synthetase from Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
Seq:
Struc: 		309 a.a.
277 a.a.*
Key:    PfamA domain  Secondary structure  CATH domain
* PDB and UniProt seqs differ at 3 residue positions (black crosses)

 Enzyme reactions 
   Enzyme class: Chains A, B: E.C.6.3.2.1  - pantoate--beta-alanine ligase (AMP-forming).
[IntEnz]   [ExPASy]   [KEGG]   [BRENDA]

      Pathway: 		Coenzyme A Biosynthesis (early stages)
      Reaction: (R)-pantoate + beta-alanine + ATP = (R)-pantothenate + AMP + diphosphate + H+
(R)-pantoate
 + beta-alanine
 +
ATP
Bound ligand (Het Group name = GOL)
matches with 50.00% similarity 		= (R)-pantothenate
 + AMP
 + diphosphate
 + H(+)
Molecule diagrams generated from .mol files obtained from the KEGG ftp site

 

 
    reference    
 
 
Angew Chem Int Ed Engl 48:8452-8456 (2009)
PubMed id: 19780086  
 
 
Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
A.W.Hung, H.L.Silvestre, S.Wen, A.Ciulli, T.L.Blundell, C.Abell.
 
  ABSTRACT  
 
No abstract given.

 

 

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