2BGS

HOLO ALDOSE REDUCTASE FROM BARLEY

PDB DOI: https://doi.org/10.2210/pdb2BGS/pdb

Classification: OXIDOREDUCTASE
Organism(s): Hordeum vulgare
Expression System: Escherichia coli BL21(DE3)
Mutation(s): No

Deposited: 2005-01-05 Released: 2006-06-22
Deposition Author(s): Olsen, J.G., Pedersen, L., Christensen, C.L., Olsen, O., Henriksen, A.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.64 Å
R-Value Free: 0.216
R-Value Work: 0.183
R-Value Observed: 0.183

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.4 of the entry. See complete history.

Literature

Barley Aldose Reductase: Structure, Cofactor Binding, and Substrate Recognition in the Aldo/Keto Reductase 4C Family.

Olsen, J.G., Pedersen, L., Christensen, C.L., Olsen, O., Henriksen, A.

(2008) Proteins 71: 1572

PubMed: 18300247 Search on PubMed
DOI: https://doi.org/10.1002/prot.21996
Primary Citation of Related Structures:
2BGQ, 2BGS, 2VDG

Organizational Affiliation

Biostructure Group, Carlsberg Laboratory, Gamle Carlsberg Vej 10, DK-2500 Valby, Denmark.

Macromolecule Content

Total Structure Weight: 39.85 kDa
Atom Count: 2,857
Modelled Residue Count: 308
Deposited Residue Count: 344
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
ALDOSE REDUCTASE	A	344	Hordeum vulgare	Mutation(s): 0 EC: 1.1.1.21
UniProt
Find proteins for P23901 (Hordeum vulgare) Explore P23901 Go to UniProtKB: P23901
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P23901
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 3 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
NDP Query on NDP 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]	NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE C₂₁ H₃₀ N₇ O₁₇ P₃ ACFIXJIJDZMPPO-NNYOXOHSSA-N		Interactions Focus chain B [auth A] Interactions & Density Focus chain B [auth A]
SO4 Query on SO4 Download Ideal Coordinates CCD File SDF format, chain D [auth A] SDF format, chain E [auth A] MOL2 format, chain D [auth A] MOL2 format, chain E [auth A] mmCIF format, chain D [auth A] mmCIF format, chain E [auth A]	D [auth A], E [auth A]	SULFATE ION O₄ S QAOWNCQODCNURD-UHFFFAOYSA-L		Interactions Focus chain D [auth A] Focus chain E [auth A] Interactions & Density Focus chain D [auth A] Focus chain E [auth A]
BCT Query on BCT 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]	BICARBONATE ION C H O₃ BVKZGUZCCUSVTD-UHFFFAOYSA-M		Interactions Focus chain C [auth A] Interactions & Density Focus chain C [auth A]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 1.64 Å
R-Value Free: 0.216
R-Value Work: 0.183
R-Value Observed: 0.183
Space Group: P 2₁ 2₁ 2₁

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 57.62	α = 90
b = 61.609	β = 90
c = 88.485	γ = 90

Software Package:

Software Name	Purpose
CNS	refinement
MOSFLM	data reduction
SCALA	data scaling
AMoRE	phasing

Structure Validation

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Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2006-06-22

Deposition Author(s):

Revision History (Full details and data files)

Version 1.0: 2006-06-22
Type: Initial release
Version 1.1: 2011-05-08
Changes: Version format compliance
Version 1.2: 2011-07-13
Changes: Version format compliance
Version 1.3: 2018-01-17
Changes: Data collection
Version 1.4: 2023-12-13
Changes: Data collection, Database references, Other, Refinement description

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Help and Resources

2BGS

HOLO ALDOSE REDUCTASE FROM BARLEY

Barley Aldose Reductase: Structure, Cofactor Binding, and Substrate Recognition in the Aldo/Keto Reductase 4C Family.

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)