5A1J

Deposited: 2015-04-30 Released: 2015-05-13
Deposition Author(s): Raines, D.J., Moroz, O.V., Wilson, K.S., Duhme-Klair, A.K.

Experimental Data Snapshot

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.1 of the entry. See complete history.

Literature

(2013) Angew Chem Int Ed Engl 52: 4595

PubMed Abstract:
Iron-bound structure: The ferric complex of a tetradentate siderophore mimic was synthesized and co-crystallized with the periplasmic binding protein CeuE of Campylobacter?jejuni. In addition to electrostatic and hydrogen-bonding interactions between the binding pocket and the substrate, the structure showed direct coordination of two amino acid side chains to the Fe(III) center (orange, see figure).

Organizational Affiliation

Department of Chemistry, University of York, Heslington, York, YO10 5DD, UK.

Macromolecule Content

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
ENTEROCHELIN UPTAKE PERIPLASMIC BINDING PROTEIN	A	288	Campylobacter jejuni	Mutation(s): 0
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 Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q0P8Q4
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
LCM Query on LCM Download Ideal Coordinates CCD File SDF format, chain C [auth A] MOL2 format, chain C [auth A] mmCIF format, chain C [auth A]	C [auth A]	N,N'-butane-1,4-diylbis(2,3-dihydroxybenzamide) C₁₈ H₂₀ N₂ O₆ FBRVRHJYPWFVCL-UHFFFAOYSA-N		Interactions Focus chain C [auth A] Interactions & Density Focus chain C [auth A]
FE Query on FE Download Ideal Coordinates CCD File SDF format, chain B [auth A] MOL2 format, chain B [auth A] mmCIF format, chain B [auth A]	B [auth A]	FE (III) ION Fe VTLYFUHAOXGGBS-UHFFFAOYSA-N		Interactions Focus chain B [auth A] Interactions & Density Focus chain B [auth A]

Experimental Data & Validation

Unit Cell:

Software Package:

Entry History

Deposition Author(s):

Raines, D.J.

Version 1.0: 2015-05-13
Type: Initial release
Version 1.1: 2024-01-10
Changes: Data collection, Database references, Derived calculations, Other, Refinement description