5C7H

Crystal structure of aldo-keto reductase from Sinorhizobium meliloti 1021 in complex with NADPH

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.30 Å
  • R-Value Free: 0.140 
  • R-Value Work: 0.115 
  • R-Value Observed: 0.117 

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Ligand Structure Quality Assessment 


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


Literature

Crystal structure of aldo-keto reductase from Sinorhizobium meliloti 1021 in complex with NADPH

Gasiorowska, O.A., Shabalin, I.G., Handing, K.B., Seidel, R., Bonanno, J., Almo, S.C., Minor, W., New York Structural Genomics Research Consortium (NYSGRC)

To be published.

Macromolecules
Find similar proteins by: 
(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Aldo-keto reductase281Sinorhizobium meliloti 1021Mutation(s): 0 
Gene Names: SMc01429
EC: 1.1.1
UniProt
Find proteins for Q92NR7 (Rhizobium meliloti (strain 1021))
Explore Q92NR7 
Go to UniProtKB:  Q92NR7
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ92NR7
Sequence Annotations
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  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
NDP
Query on NDP
Download Ideal Coordinates CCD File 
B [auth A]NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
C21 H30 N7 O17 P3
ACFIXJIJDZMPPO-NNYOXOHSSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.30 Å
  • R-Value Free: 0.140 
  • R-Value Work: 0.115 
  • R-Value Observed: 0.117 
  • Space Group: P 21 21 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 44.049α = 90
b = 78.669β = 90
c = 79.537γ = 90
Software Package:
Software NamePurpose
PDB_EXTRACTdata extraction
REFMACrefinement
HKL-3000phasing
MLPHAREphasing
SHELXphasing
HKL-3000data scaling
HKL-3000data reduction
BLU-MAXdata collection

Structure Validation

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Ligand Structure Quality Assessment 


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Entry History & Funding Information

Deposition Data

Funding OrganizationLocationGrant Number
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)United States--

Revision History  (Full details and data files)

  • Version 1.0: 2015-07-08
    Type: Initial release
  • Version 1.1: 2017-11-22
    Changes: Derived calculations, Refinement description, Source and taxonomy, Structure summary
  • Version 1.2: 2019-12-04
    Changes: Author supporting evidence
  • Version 1.3: 2022-04-13
    Changes: Database references, Structure summary
  • Version 1.4: 2023-09-27
    Changes: Data collection, Refinement description