6E12

Crystal Structure of the Alr8543 protein in complex with Oleic Acid and magnesium ion from Nostoc sp. PCC 7120, Northeast Structural Genomics Consortium Target NsR141

PDB DOI: https://doi.org/10.2210/pdb6E12/pdb
Entry: 6E12 supersedes: 3KB4

Classification: LIPID BINDING PROTEIN
Organism(s): Nostoc sp. PCC 7120 = FACHB-418
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2018-07-09 Released: 2018-07-25
Deposition Author(s): Forouhar, F., Neely, H., Seetharaman, J., Xiao, R., Ciccosanti, C., Patel, D., Belote, R.L., Everett, J.K., Nair, R., Acton, T.B., Rost, B., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)
Funding Organization(s): National Institutes of Health/National Center for Research Resources (NIH/NCRR)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.40 Å
R-Value Free: 0.199
R-Value Work: 0.172
R-Value Observed: 0.174

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

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

Literature

Crystal Structure of the Alr8543 protein in complex with Oleic Acid and magnesium ion from Nostoc sp. PCC 7120, Northeast Structural Genomics Consortium Target NsR141

Forouhar, F., Neely, H., Seetharaman, J., Xiao, R., Ciccosanti, C., Patel, D., Belote, R.L., Everett, J.K., Nair, R., Acton, T.B., Rost, B., Montelione, G.T., Tong, L., Hunt, J.F., Northeast Structural Genomics Consortium (NESG)

To be published.

Macromolecule Content

Total Structure Weight: 52.76 kDa
Atom Count: 3,618
Modelled Residue Count: 422
Deposited Residue Count: 450
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Alr8543 protein	A, B	225	Nostoc sp. PCC 7120 = FACHB-418	Mutation(s): 0 Gene Names: alr8543
UniProt
Find proteins for Q8YJY7 (Nostoc sp. (strain PCC 7120 / SAG 25.82 / UTEX 2576)) Explore Q8YJY7 Go to UniProtKB: Q8YJY7
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q8YJY7
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 3 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
OLA Query on OLA Download Ideal Coordinates CCD File SDF format, chain C [auth A] SDF format, chain D [auth B] MOL2 format, chain C [auth A] MOL2 format, chain D [auth B]	C [auth A], D [auth B]	OLEIC ACID C₁₈ H₃₄ O₂ ZQPPMHVWECSIRJ-KTKRTIGZSA-N		Interactions Focus chain C [auth A] Focus chain D [auth B] Interactions & Density Focus chain C [auth A] Focus chain D [auth B]
CL Query on CL Download Ideal Coordinates CCD File SDF format, chain G [auth B] MOL2 format, chain G [auth B]	G [auth B]	CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M		Interactions Focus chain G [auth B] Interactions & Density Focus chain G [auth B]
MG Query on MG Download Ideal Coordinates CCD File SDF format, chain E [auth B] SDF format, chain F [auth B] MOL2 format, chain E [auth B] MOL2 format, chain F [auth B]	E [auth B], F [auth B]	MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N		Interactions Focus chain E [auth B] Focus chain F [auth B] Interactions & Density Focus chain E [auth B] Focus chain F [auth B]

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

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.40 Å
R-Value Free: 0.199
R-Value Work: 0.172
R-Value Observed: 0.174
Space Group: I 2 2 2

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 113.308	α = 90
b = 112.918	β = 90
c = 167.766	γ = 90

Software Package:

Software Name	Purpose
PHENIX	refinement
HKL-2000	data reduction
HKL-2000	data scaling
SHELX	phasing

Structure Validation

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Ligand Structure Quality Assessment

Entry History & Funding Information

Deposition Data

Released Date: 2018-07-25

Deposition Author(s):

Northeast Structural Genomics Consortium (NESG)

This entry supersedes: 3KB4

Funding Organization	Location	Grant Number
National Institutes of Health/National Center for Research Resources (NIH/NCRR)	United States	P50 GM62413
National Institutes of Health/National Center for Research Resources (NIH/NCRR)	United States	U54 GM074958

Revision History (Full details and data files)

Version 1.0: 2018-07-25
Type: Initial release
Version 1.1: 2019-12-04
Changes: Author supporting evidence

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6E12

Crystal Structure of the Alr8543 protein in complex with Oleic Acid and magnesium ion from Nostoc sp. PCC 7120, Northeast Structural Genomics Consortium Target NsR141

Crystal Structure of the Alr8543 protein in complex with Oleic Acid and magnesium ion from Nostoc sp. PCC 7120, Northeast Structural Genomics Consortium Target NsR141

Entity ID: 1

UniProt

Entity Groups

Sequence Annotations

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Experimental Data

Structure Validation

Ligand Structure Quality Assessment

Deposition Data

Revision History (Full details and data files)