4NE4

Crystal structure of ABC transporter substrate binding protein ProX from Agrobacterium tumefaciens cocrystalized with BTB

PDB DOI: https://doi.org/10.2210/pdb4NE4/pdb

Classification: TRANSPORT PROTEIN
Organism(s): Agrobacterium fabrum str. C58
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2013-10-28 Released: 2013-11-27
Deposition Author(s): Tkaczuk, K.L., Nicholls, R., Kagan, O., Chruszcz, M., Domagalski, M.J., Savchenko, A., Joachimiak, A., Murshudov, G., Minor, W., Midwest Center for Structural Genomics (MCSG)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.73 Å
R-Value Free: 0.186
R-Value Work: 0.152
R-Value Observed: 0.153

wwPDB Validation 3D Report Full Report

This is version 1.2 of the entry. See complete history.

Literature

Crystal structure of ABC transporter substrate binding protein ProX from Agrobacterium tumefaciens cocrystalized with BTB

Nicholls, R., Tkaczuk, K.L., Kagan, O., Chruszcz, M., Domagalski, M.J., Savchenko, A., Joachimiak, A., Murshudov, G., Minor, W., Midwest Center for Structural Genomics (MCSG)

To be published.

Macromolecule Content

Total Structure Weight: 30.85 kDa
Atom Count: 2,632
Modelled Residue Count: 281
Deposited Residue Count: 286
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
ABC transporter, substrate binding protein (Proline/glycine/betaine)	A	286	Agrobacterium fabrum str. C58	Mutation(s): 0 Gene Names: Atu0199
UniProt
Find proteins for A9CKK7 (Agrobacterium fabrum (strain C58 / ATCC 33970)) Explore A9CKK7 Go to UniProtKB: A9CKK7
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	A9CKK7
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
BTB Query on BTB Download Ideal Coordinates CCD File SDF format, chain B [auth A] MOL2 format, chain B [auth A]	B [auth A]	2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL C₈ H₁₉ N O₅ OWMVSZAMULFTJU-UHFFFAOYSA-N		Interactions Focus chain B [auth A] Interactions & Density Focus chain B [auth A]
CL Query on CL Download Ideal Coordinates CCD File SDF format, chain C [auth A] MOL2 format, chain C [auth A]	C [auth A]	CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M		Interactions Focus chain C [auth A] Interactions & Density Focus chain C [auth A]

Modified Residues 1 Unique
ID	Chains	Type	Formula	2D Diagram	Parent
MSE Query on MSE	A	L-PEPTIDE LINKING	C₅ H₁₁ N O₂ Se		MET

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 1.73 Å
R-Value Free: 0.186
R-Value Work: 0.152
R-Value Observed: 0.153
Space Group: P 2₁ 2₁ 2₁

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 45.888	α = 90
b = 64.388	β = 90
c = 100.746	γ = 90

Software Package:

Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
HKL-3000	data collection
SHELXS	phasing

Structure Validation

View Full Validation Report

Entry History

Deposition Data

Released Date: 2013-11-27

Deposition Author(s):

Midwest Center for Structural Genomics (MCSG)

Revision History (Full details and data files)

Version 1.0: 2013-11-27
Type: Initial release
Version 1.1: 2017-11-15
Changes: Refinement description
Version 1.2: 2022-04-13
Changes: Database references, Derived calculations, Structure summary

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4NE4

Crystal structure of ABC transporter substrate binding protein ProX from Agrobacterium tumefaciens cocrystalized with BTB

Crystal structure of ABC transporter substrate binding protein ProX from Agrobacterium tumefaciens cocrystalized with BTB

Entity ID: 1

UniProt

Entity Groups

Sequence Annotations

Expand

Experimental Data

Structure Validation

Deposition Data

Revision History (Full details and data files)