2OQE

Crystal Structure of Hansenula polymorpha amine oxidase in complex with Xe to 1.6 Angstroms


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.60 Å
  • R-Value Free: 0.188 
  • R-Value Work: 0.162 
  • R-Value Observed: 0.163 

wwPDB Validation   3D Report Full Report


This is version 1.4 of the entry. See complete history


Literature

Exploring molecular oxygen pathways in Hansenula polymorpha copper-containing amine oxidase

Johnson, B.J.Cohen, J.Welford, R.W.Pearson, A.R.Schulten, K.Klinman, J.P.Wilmot, C.M.

(2007) J Biol Chem 282: 17767-17776

  • DOI: https://doi.org/10.1074/jbc.M701308200
  • Primary Citation of Related Structures:  
    2OOV, 2OQE

  • PubMed Abstract: 

    The accessibility of large substrates to buried enzymatic active sites is dependent upon the utilization of proteinaceous channels. The necessity of these channels in the case of small substrates is questionable because diffusion through the protein matrix is often assumed. Copper amine oxidases contain a buried protein-derived quinone cofactor and a mononuclear copper center that catalyze the conversion of two substrates, primary amines and molecular oxygen, to aldehydes and hydrogen peroxide, respectively. The nature of molecular oxygen migration to the active site in the enzyme from Hansenula polymorpha is explored using a combination of kinetic, x-ray crystallographic, and computational approaches. A crystal structure of H. polymorpha amine oxidase in complex with xenon gas, which serves as an experimental probe for molecular oxygen binding sites, reveals buried regions of the enzyme suitable for transient molecular oxygen occupation. Calculated O(2) free energy maps using copper amine oxidase crystal structures in the absence of xenon correspond well with later experimentally observed xenon sites in these systems, and allow the visualization of O(2) migration routes of differing probabilities within the protein matrix. Site-directed mutagenesis designed to block individual routes has little effect on overall k(cat)/K(m) (O(2)), supporting multiple dynamic pathways for molecular oxygen to reach the active site.


  • Organizational Affiliation

    Department of Biochemistry, Molecular Biology and Biophysics, University of Minnesota, Minneapolis, Minnesota 55455, USA.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Peroxisomal copper amine oxidase
A, B
660Ogataea angustaMutation(s): 2 
Gene Names: AMO
EC: 1.4.3.6
UniProt
Find proteins for P12807 (Pichia angusta)
Explore P12807 
Go to UniProtKB:  P12807
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP12807
Sequence Annotations
Expand
  • Reference Sequence
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 2
MoleculeChains Sequence LengthOrganismDetailsImage
Peroxisomal copper amine oxidase
C, D, E, F
660Ogataea angustaMutation(s): 1 
Gene Names: AMO
EC: 1.4.3.6
UniProt
Find proteins for P12807 (Pichia angusta)
Explore P12807 
Go to UniProtKB:  P12807
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP12807
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 3 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
XE
Query on XE

Download Ideal Coordinates CCD File 
H [auth A]
HB [auth E]
I [auth A]
IB [auth E]
J [auth A]
H [auth A],
HB [auth E],
I [auth A],
IB [auth E],
J [auth A],
JB [auth E],
K [auth A],
KB [auth E],
LA [auth C],
MA [auth C],
NA [auth C],
OA [auth C],
VA [auth D],
W [auth B],
WA [auth D],
WB [auth F],
X [auth B],
XA [auth D],
XB [auth F],
Y [auth B],
YA [auth D],
YB [auth F],
Z [auth B],
ZB [auth F]
XENON
Xe
FHNFHKCVQCLJFQ-UHFFFAOYSA-N
GOL
Query on GOL

Download Ideal Coordinates CCD File 
AA [auth B]
AB [auth D]
AC [auth F]
BA [auth B]
BB [auth D]
AA [auth B],
AB [auth D],
AC [auth F],
BA [auth B],
BB [auth D],
BC [auth F],
CA [auth B],
CB [auth D],
CC [auth F],
DA [auth B],
DB [auth D],
DC [auth F],
EA [auth B],
EB [auth D],
EC [auth F],
FA [auth B],
FB [auth D],
FC [auth F],
GA [auth B],
GC [auth F],
HA [auth B],
IA [auth B],
JA [auth B],
L [auth A],
LB [auth E],
M [auth A],
MB [auth E],
N [auth A],
NB [auth E],
O [auth A],
OB [auth E],
P [auth A],
PA [auth C],
PB [auth E],
Q [auth A],
QA [auth C],
QB [auth E],
R [auth A],
RA [auth C],
RB [auth E],
S [auth A],
SA [auth C],
SB [auth E],
T [auth A],
TA [auth C],
TB [auth E],
U [auth A],
UB [auth E],
ZA [auth D]
GLYCEROL
C3 H8 O3
PEDCQBHIVMGVHV-UHFFFAOYSA-N
CU
Query on CU

Download Ideal Coordinates CCD File 
G [auth A]
GB [auth E]
KA [auth C]
UA [auth D]
V [auth B]
G [auth A],
GB [auth E],
KA [auth C],
UA [auth D],
V [auth B],
VB [auth F]
COPPER (II) ION
Cu
JPVYNHNXODAKFH-UHFFFAOYSA-N
Modified Residues  2 Unique
IDChains TypeFormula2D DiagramParent
SME
Query on SME
A, B
L-PEPTIDE LINKINGC5 H11 N O3 SMET
TPQ
Query on TPQ
A, B
L-PEPTIDE LINKINGC9 H9 N O5TYR
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 1.60 Å
  • R-Value Free: 0.188 
  • R-Value Work: 0.162 
  • R-Value Observed: 0.163 
  • Space Group: P 1 21 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 103.403α = 90
b = 222.751β = 95.85
c = 103.651γ = 90
Software Package:
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
MOLREPphasing
REFMACrefinement
PDB_EXTRACTdata extraction
HKL-3000data reduction

Structure Validation

View Full Validation Report



Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2007-04-10
    Type: Initial release
  • Version 1.1: 2008-05-01
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Atomic model, Derived calculations, Version format compliance
  • Version 1.3: 2017-10-18
    Changes: Refinement description, Source and taxonomy
  • Version 1.4: 2023-08-30
    Changes: Data collection, Database references, Derived calculations, Refinement description