4GQ0 | pdb_00004gq0

Crystal structure of AKR1B10 complexed with NADP+ and Caffeic acid phenethyl ester

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.10 Å
  • R-Value Free: 
    0.225 (Depositor), 0.220 (DCC) 
  • R-Value Work: 
    0.174 (Depositor), 0.170 (DCC) 
  • R-Value Observed: 
    0.176 (Depositor) 

Starting Model: experimental
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This is version 1.2 of the entry. See complete history. 


Literature

Crystal structure of AKR1B10 complexed with NADP+ and Caffeic acid phenethyl ester

Liping, Z., Xuehua, Z., Shangke, C., Jing, Z.

To be published.

Macromolecules
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(by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Aldo-keto reductase family 1 member B10318Homo sapiensMutation(s): 0 
Gene Names: AKR1B10
EC: 1.1.1 (PDB Primary Data), 1.1.1.372 (UniProt), 1.1.1.21 (UniProt), 1.1.1.300 (UniProt), 1.1.1.54 (UniProt)
UniProt & NIH Common Fund Data Resources
Find proteins for P15121 (Homo sapiens)
Explore P15121 
Go to UniProtKB:  P15121
PHAROS:  P15121
GTEx:  ENSG00000085662 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP15121
Sequence Annotations
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  • Reference Sequence
Small Molecules
Ligands 2 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
NAP
Query on NAP
Download Ideal Coordinates CCD File 
C [auth A]NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
C21 H28 N7 O17 P3
XJLXINKUBYWONI-NNYOXOHSSA-N
QAP
Query on QAP
Download Ideal Coordinates CCD File 
B [auth A]2-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
C17 H16 O4
SWUARLUWKZWEBQ-VQHVLOKHSA-N
Binding Affinity Annotations 
IDSourceBinding Affinity
QAP BindingDB:  4GQ0 Ki: 46 (nM) from 1 assay(s)
IC50: min: 80, max: 390 (nM) from 2 assay(s)
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.10 Å
  • R-Value Free:  0.225 (Depositor), 0.220 (DCC) 
  • R-Value Work:  0.174 (Depositor), 0.170 (DCC) 
  • R-Value Observed: 0.176 (Depositor) 
Space Group: P 61
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 90.593α = 90
b = 90.593β = 90
c = 78.372γ = 120
Software Package:
Software NamePurpose
CrysalisProdata collection
MOLREPphasing
PHENIXrefinement
CrysalisProdata reduction
SCALAdata scaling

Structure Validation

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Ligand Structure Quality Assessment 


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Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2013-08-28
    Type: Initial release
  • Version 1.1: 2013-12-04
    Changes: Other
  • Version 1.2: 2023-11-08
    Changes: Data collection, Database references, Derived calculations, Refinement description