2Q85

Crystal Structure of E. Coli Mur B bound to a Naphthyl Tetronic Acid inihibitor


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.51 Å
  • R-Value Free: 0.244 
  • R-Value Work: 0.166 
  • R-Value Observed: 0.240 

wwPDB Validation   3D Report Full Report


This is version 1.3 of the entry. See complete history


Literature

Crystal Structure of E. Coli Mur B bound to a napthyl tetronic acid inhibitor

Mansour, T.Caulfield, C.E.Rasmussen, B.Chopra, R.Krishnamurthy, G.Morris, K.M.Svenson, K.Bard, J.Smeltzer, C.Naughton, S.Antane, S.Yang, Y.Severin, A.Quagliato, D.Petersen, P.J.Singh, G.

To be published.

Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
UDP-N-acetylenolpyruvoylglucosamine reductase342Escherichia coliMutation(s): 0 
EC: 1.1.1.158
UniProt
Find proteins for P08373 (Escherichia coli (strain K12))
Explore P08373 
Go to UniProtKB:  P08373
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP08373
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 2 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
FAD
Query on FAD

Download Ideal Coordinates CCD File 
C [auth A]FLAVIN-ADENINE DINUCLEOTIDE
C27 H33 N9 O15 P2
VWWQXMAJTJZDQX-UYBVJOGSSA-N
973
Query on 973

Download Ideal Coordinates CCD File 
B [auth A](5Z)-3-(4-CHLOROPHENYL)-4-HYDROXY-5-(1-NAPHTHYLMETHYLENE)FURAN-2(5H)-ONE
C21 H13 Cl O3
PLGHLEBIWUQEPR-PDGQHHTCSA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
973 BindingDB:  2Q85 IC50: 2.86e+4 (nM) from 1 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.51 Å
  • R-Value Free: 0.244 
  • R-Value Work: 0.166 
  • R-Value Observed: 0.240 
  • Space Group: P 1 21 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 41.993α = 90
b = 89.301β = 111.11
c = 50.943γ = 90
Software Package:
Software NamePurpose
REFMACrefinement
PDB_EXTRACTdata extraction
CrystalCleardata collection
HKL-2000data reduction
SCALEPACKdata scaling
AMoREphasing

Structure Validation

View Full Validation Report



Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2007-06-26
    Type: Initial release
  • Version 1.1: 2008-05-01
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Version format compliance
  • Version 1.3: 2023-08-30
    Changes: Data collection, Database references, Derived calculations, Refinement description