5KMW

TOHO1 Beta lactamase mutant E166A/R274N/R276N -benzyl penicillin complex


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.10 Å
  • R-Value Free: 0.170 
  • R-Value Observed: 0.136 

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.2 of the entry. See complete history


Literature

TOHO1 Beta lactamase mutant E166A/R274N/R276N -benzyl penicillin complex

Coates, L.Langan, P.S.Vandavasi, V.G.Weiss, K.L.Cooper, J.B.Ginell, S.L.

To be published.

Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Beta-lactamase Toho-1256Escherichia coliMutation(s): 3 
Gene Names: bla
EC: 3.5.2.6
UniProt
Find proteins for Q47066 (Escherichia coli)
Explore Q47066 
Go to UniProtKB:  Q47066
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ47066
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 3 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
PNM
Query on PNM

Download Ideal Coordinates CCD File 
D [auth A]OPEN FORM - PENICILLIN G
C16 H20 N2 O4 S
OGFZUTGOGYUTKZ-KWCYVHTRSA-N
PNN
Query on PNN

Download Ideal Coordinates CCD File 
E [auth A],
F [auth A]
PENICILLIN G
C16 H18 N2 O4 S
JGSARLDLIJGVTE-MBNYWOFBSA-N
SO4
Query on SO4

Download Ideal Coordinates CCD File 
B [auth A],
C [auth A],
G [auth A],
H [auth A],
I [auth A]
SULFATE ION
O4 S
QAOWNCQODCNURD-UHFFFAOYSA-L
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.10 Å
  • R-Value Free: 0.170 
  • R-Value Observed: 0.136 
  • Space Group: P 32 2 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 72.262α = 90
b = 72.262β = 90
c = 98.193γ = 120
Software Package:
Software NamePurpose
SHELXL-97refinement
XDSdata scaling
SCALAdata scaling
Cootmodel building
SHELXphasing

Structure Validation

View Full Validation Report



Ligand Structure Quality Assessment 


Entry History & Funding Information

Deposition Data


Funding OrganizationLocationGrant Number
Department of Energy (DOE, United States)United States32102548

Revision History  (Full details and data files)

  • Version 1.0: 2017-03-01
    Type: Initial release
  • Version 1.1: 2017-09-27
    Changes: Author supporting evidence, Refinement description
  • Version 1.2: 2019-12-04
    Changes: Author supporting evidence