1I2Z

E. COLI ENOYL REDUCTASE IN COMPLEX WITH NAD AND BRL-12654

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.80 Å
  • R-Value Free: 0.273 
  • R-Value Work: 0.191 

wwPDB Validation   3D Report Full Report


This is version 1.4 of the entry. See complete history. 


Literature

1,4-Disubstituted imidazoles are potential antibacterial agents functioning as inhibitors of enoyl acyl carrier protein reductase (FabI).

Heerding, D.A., Chan, G., DeWolf, W.E., Fosberry, A.P., Janson, C.A., Jaworski, D.D., McManus, E., Miller, W.H., Moore, T.D., Payne, D.J., Qiu, X., Rittenhouse, S.F., Slater-Radosti, C., Smith, W., Takata, D.T., Vaidya, K.S., Yuan, C.C., Huffman, W.F.

(2001) Bioorg Med Chem Lett 11: 2061-2065

  • DOI: https://doi.org/10.1016/s0960-894x(01)00404-8
  • Primary Citation of Related Structures:  
    1I2Z

  • PubMed Abstract: 

    1,4-Disubstituted imidazole inhibitors of Staphylococcus aureus and Escherichia coli enoyl acyl carrier protein reductase (FabI) have been identified. Crystal structure data shows the inhibitor 1 bound in the enzyme active site of E. coli FabI.

    • Organizational Affiliation: 

    GlaxoSmithKline Pharmaceuticals, Antibacterials and Host Defense, 1250 S. Collegeville Road, Collegeville, PA 19426, USA. dirk_a_heerding@sbphrd.com


Macromolecules
Find similar proteins by: 
(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH]
A, B
262Escherichia coliMutation(s): 0 
EC: 1.3.1.9
UniProt
Find proteins for P0AEK4 (Escherichia coli (strain K12))
Explore P0AEK4 
Go to UniProtKB:  P0AEK4
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP0AEK4
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 2 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
NAD
Query on NAD
Download Ideal Coordinates CCD File 
C [auth A],
E [auth B]		NICOTINAMIDE-ADENINE-DINUCLEOTIDE
C21 H27 N7 O14 P2
BAWFJGJZGIEFAR-NNYOXOHSSA-N
654
Query on 654
Download Ideal Coordinates CCD File 
D [auth A],
F [auth B]		4-(2-THIENYL)-1-(4-METHYLBENZYL)-1H-IMIDAZOLE
C15 H14 N2 S
UMOFOLLUKPBVQG-UHFFFAOYSA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
654 BindingDB:  1I2Z IC50: 1.37e+4 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.80 Å
  • R-Value Free: 0.273 
  • R-Value Work: 0.191 
  • Space Group: P 61 2 2
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 79.58α = 90
b = 79.58β = 90
c = 323.39γ = 120
Software Package:
Software NamePurpose
X-PLORmodel building
X-PLORrefinement
DENZOdata reduction
SCALEPACKdata scaling
X-PLORphasing

Structure Validation

View Full Validation Report



View more in-depth experimental data
Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2002-02-12
    Type: Initial release
  • Version 1.1: 2008-04-27
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Derived calculations, Version format compliance
  • Version 1.3: 2018-10-03
    Changes: Advisory, Data collection
  • Version 1.4: 2024-02-07
    Changes: Advisory, Data collection, Database references, Derived calculations