5OD5

Periplasmic binding protein CeuE complexed with a synthetic catalyst


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.90 Å
  • R-Value Free: 0.223 
  • R-Value Work: 0.177 
  • R-Value Observed: 0.179 

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.1 of the entry. See complete history


Literature

Redox-switchable siderophore anchor enables reversible artificial metalloenzyme assembly

Raines, A.D.J.Clarke, J.E.Blagova, E.Dodson, E.J.Wilson, K.S.Duhme-Klair, A.K.

(2018) Nat Catal 


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Enterochelin ABC transporter substrate-binding protein
A, B, C
288Campylobacter jejuniMutation(s): 0 
Gene Names: AD53_07815BKM79_06765
UniProt
Find proteins for Q0P8Q4 (Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 / NCTC 11168))
Explore Q0P8Q4 
Go to UniProtKB:  Q0P8Q4
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ0P8Q4
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 7 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
95B
Query on 95B

Download Ideal Coordinates CCD File 
F [auth A],
S [auth C]
Azotochelin
C20 H22 N2 O8
KQPFLOCEYZIIRD-ZDUSSCGKSA-N
7PG
Query on 7PG

Download Ideal Coordinates CCD File 
J [auth B]2,5,8,11,14,17,20,23-OCTAOXAPENTACOSAN-25-OL
C17 H36 O9
SZGNWRSFHADOMY-UHFFFAOYSA-N
RIR
Query on RIR

Download Ideal Coordinates CCD File 
H [auth A],
U [auth C]
[(1,2,3,4,5-Eta)-1,2,3,4,5-Pentamethylcyclopentadienyl]iridium(III)
C10 H15 Ir
VPSULBJUKFCKKU-UHFFFAOYSA-N
9RT
Query on 9RT

Download Ideal Coordinates CCD File 
G [auth A],
T [auth C]
4-(aminomethyl)-~{N}-(pyridin-2-ylmethyl)benzenesulfonamide
C13 H15 N3 O2 S
XVNHUDOTGRKSHU-UHFFFAOYSA-N
IR
Query on IR

Download Ideal Coordinates CCD File 
E [auth A]
L [auth B]
M [auth B]
N [auth B]
Q [auth C]
E [auth A],
L [auth B],
M [auth B],
N [auth B],
Q [auth C],
R [auth C]
IRIDIUM ION
Ir
MOHYGSBMXIJZBJ-UHFFFAOYSA-N
PO4
Query on PO4

Download Ideal Coordinates CCD File 
I [auth A],
O [auth B],
V [auth C]
PHOSPHATE ION
O4 P
NBIIXXVUZAFLBC-UHFFFAOYSA-K
FE
Query on FE

Download Ideal Coordinates CCD File 
D [auth A],
K [auth B],
P [auth C]
FE (III) ION
Fe
VTLYFUHAOXGGBS-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.90 Å
  • R-Value Free: 0.223 
  • R-Value Work: 0.177 
  • R-Value Observed: 0.179 
  • Space Group: P 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 56.692α = 87.38
b = 62.759β = 76.9
c = 68.195γ = 79.27
Software Package:
Software NamePurpose
REFMACrefinement
PDB_EXTRACTdata extraction
XDSdata reduction
Aimlessdata scaling
MOLREPphasing

Structure Validation

View Full Validation Report



Ligand Structure Quality Assessment 


Entry History & Funding Information

Deposition Data


Funding OrganizationLocationGrant Number
Engineering and Physical Sciences Research CouncilUnited KingdomEP/L024829/1

Revision History  (Full details and data files)

  • Version 1.0: 2018-08-01
    Type: Initial release
  • Version 1.1: 2018-09-26
    Changes: Data collection, Database references