3N80

Human mitochondrial aldehyde dehydrogenase, apo form


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.50 Å
  • R-Value Free: 0.175 
  • R-Value Work: 0.149 
  • R-Value Observed: 0.151 

wwPDB Validation   3D Report Full Report


This is version 1.4 of the entry. See complete history


Literature

Conformational Selection During Catalysis: The role of Threonine 244 in ALDH2

Ho, K.-K.Gonzalez-Segura, L.Perez-Miller, S.Weiner, H.Hurley, T.D.

To be published.

Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Aldehyde dehydrogenase, mitochondrial
A, B, C, D, E
A, B, C, D, E, F, G, H
500Homo sapiensMutation(s): 0 
Gene Names: ALDH2ALDM
EC: 1.2.1.3
UniProt & NIH Common Fund Data Resources
Find proteins for P05091 (Homo sapiens)
Explore P05091 
Go to UniProtKB:  P05091
PHAROS:  P05091
GTEx:  ENSG00000111275 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP05091
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 4 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
EDO
Query on EDO

Download Ideal Coordinates CCD File 
AB [auth F]
BA [auth C]
BB [auth F]
CA [auth C]
CB [auth F]
AB [auth F],
BA [auth C],
BB [auth F],
CA [auth C],
CB [auth F],
DA [auth C],
DB [auth F],
EA [auth C],
EB [auth F],
FA [auth C],
FB [auth F],
KA [auth D],
KB [auth G],
L [auth A],
LA [auth D],
LB [auth G],
M [auth A],
MA [auth D],
MB [auth G],
N [auth A],
O [auth A],
P [auth A],
QA [auth E],
RA [auth E],
RB [auth H],
S [auth B],
SA [auth E],
SB [auth H],
T [auth B],
TA [auth E],
TB [auth H],
U [auth B],
UB [auth H],
V [auth B],
W [auth B],
ZA [auth F]
1,2-ETHANEDIOL
C2 H6 O2
LYCAIKOWRPUZTN-UHFFFAOYSA-N
GAI
Query on GAI

Download Ideal Coordinates CCD File 
AA [auth C]
HA [auth D]
HB [auth G]
I [auth A]
IA [auth D]
AA [auth C],
HA [auth D],
HB [auth G],
I [auth A],
IA [auth D],
IB [auth G],
J [auth A],
JA [auth D],
JB [auth G],
K [auth A],
OA [auth E],
PA [auth E],
PB [auth H],
QB [auth H],
R [auth B],
VA [auth F],
WA [auth F],
XA [auth F],
Y [auth C],
YA [auth F],
Z [auth C]
GUANIDINE
C H5 N3
ZRALSGWEFCBTJO-UHFFFAOYSA-N
MG
Query on MG

Download Ideal Coordinates CCD File 
OB [auth H]MAGNESIUM ION
Mg
JLVVSXFLKOJNIY-UHFFFAOYSA-N
NA
Query on NA

Download Ideal Coordinates CCD File 
GA [auth D]
GB [auth G]
NA [auth E]
NB [auth H]
Q [auth B]
GA [auth D],
GB [auth G],
NA [auth E],
NB [auth H],
Q [auth B],
UA [auth F],
X [auth C]
SODIUM ION
Na
FKNQFGJONOIPTF-UHFFFAOYSA-N
Modified Residues  1 Unique
IDChains TypeFormula2D DiagramParent
CSO
Query on CSO
A, B, C, D, E
A, B, C, D, E, F, G, H
L-PEPTIDE LINKINGC3 H7 N O3 SCYS
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.50 Å
  • R-Value Free: 0.175 
  • R-Value Work: 0.149 
  • R-Value Observed: 0.151 
  • Space Group: P 21 21 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 141.662α = 90
b = 152.291β = 90
c = 177.282γ = 90
Software Package:
Software NamePurpose
XSCALEdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
HKL-3000data reduction
HKL-3000data scaling
REFMACphasing

Structure Validation

View Full Validation Report



Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2011-04-13
    Type: Initial release
  • Version 1.1: 2011-07-13
    Changes: Version format compliance
  • Version 1.2: 2018-01-31
    Changes: Database references
  • Version 1.3: 2023-09-06
    Changes: Data collection, Database references, Derived calculations, Refinement description
  • Version 1.4: 2023-11-22
    Changes: Data collection