1sih

AGAO in covalent complex with the inhibitor MOBA ("4-(4-methylphenoxy)-2-butyn-1-amine")

Method: X-RAY DIFFRACTION Dmax: 89.9 Å Quality: GOOD

1. Protein Identity and Related Structures Protein Identity & Related Structures

Phenylethylamine oxidase

Arthrobacter globiformis

UniProt P46881

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Protein homooligomer Homooligomer Protein × 2 PDB declaration: dimeric(2) Consistent with protein copy count Chain A; UniProt 3–638 Non-standard monomer:Yes (specific site not provided by mmCIF) SO4 SULFATE ION × 2 CU COPPER (II) ION × 2 NA SODIUM ION × 2 GOL GLYCEROL × 4 X-RAY DIFFRACTION X-ray crystallization conditions:VAPOR DIFFUSION, HANGING DROP;pH 6.5;293 K;2 microlitres of (AGAO 10 mg/ml, 50mM HEPES pH 7.0) plus 2 microlitres of the reservoir solution (1.1M (NH4)2SO4, 150mM Na-citrate pH 6.5) Crystals were cryoprotected and soaked with MOBA. Crystals were soaked in well solution plus 20% glycerol plus 10-fold excess of MOBA., for 48 hours. The glycerol concentration was then raised to 30% over 30 minutes, prior to flash freezing., VAPOR DIFFUSION, HANGING DROP, temperature 293K Resolution 1.73 Å R-free 0.168

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

105 other PDB entries and 143 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name PAOX_ARTGO
Isoform
PDB entities 1
Chains and sequence ranges Author chain A; PDBConstruct 1–636; UniProt 3–638

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

SAXS profile for 1sih

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 1sih
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2. Structure Basics 2. Structure Basics

Entry ID entry_id1sih
Deposition date deposition_date2004-02-29
Structure title titleAGAO in covalent complex with the inhibitor MOBA ("4-(4-methylphenoxy)-2-butyn-1-amine")
Keywords keywords;CAO, CuAO, COPPER-CONTAINING, AMINE OXIDASE, TPQ, QUINONE, TRIHYDROXYPHENYLALANINE QUINONE, MOBA, 4-(4-methylphenoxyoxy)-2-butyn-1-amine, 4-(aryloxy)-2-butynamine, suicide inhibition, OXIDOREDUCTASE ;; OXIDOREDUCTASE
Experimental Method methodX-RAY DIFFRACTION

3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier27.07
Radius of gyration Rg (electron density) rg_electron25.81
Forward intensity I(0) i081101600.00
Molecular weight molecular_weight69336.0 kDa
Excluded volume excluded_volume86207 ų
Envelope volume envelope_volume107470 ų
Hydration-shell volume shell_volume33906 ų
Envelope diameter envelope_diameter94.9
Shell Rg shell_rg33.87
Envelope Rg envelope_rg26.53
Shape Rg shape_rg25.78
Total Rg total_rg26.75
Total atoms total_atoms9386
Residues n_residues619
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 −1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3

4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax89.9
Rg (real space) rg_real26.98
Rg uncertainty (real space) rg_real_error0.65
I(0) (real space) i0_real8.1100e+07
I(0) uncertainty (real space) i0_real_error1.2550e+06
Rg (reciprocal space) rg_reciprocal27.01
I(0) (reciprocal space) i0_reciprocal81100000.0000
Solution quality estimate total_estimate0.8805
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary33.5
Skewness Skewness skewness0.283
Kurtosis Kurtosis kurtosis-0.297
Angular range angular_range— – 0.2950 −1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha14180000.0000
Real-space data points n_real_points60
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.837; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.935

5. Crystallography and Experiment 5. Crystallography & Experiment

6. Entities and Polymers Entities & Polymers (6)

7. Fold Classification (SCOP + CATH) 6 domains

SCOP 2.08 (3 domains)

Domain ID domain_idd1siha1
Class classb — All beta proteins
Fold Fold foldb.30 — Supersandwich
Superfamily Superfamily superfamilyb.30.2 — Amine oxidase catalytic domain
Family Family familyb.30.2.1 — Amine oxidase catalytic domain
Domain ID domain_idd1siha2
Class classd — Alpha and beta proteins (a+b)
Fold Fold foldd.17 — Cystatin-like
Superfamily Superfamily superfamilyd.17.2 — Amine oxidase N-terminal region
Family Family familyd.17.2.1 — Amine oxidase N-terminal region
Domain ID domain_idd1siha3
Class classd — Alpha and beta proteins (a+b)
Fold Fold foldd.17 — Cystatin-like
Superfamily Superfamily superfamilyd.17.2 — Amine oxidase N-terminal region
Family Family familyd.17.2.1 — Amine oxidase N-terminal region

CATH v4.4 (3 domains)

Domain ID domain_id1sihA01
Class class3 — Alpha Beta
Architecture architecture10 — Roll
Topology topology450 — Nuclear Transport Factor 2; Chain: A,
Homologous superfamily homologous superfamily40
Domain ID domain_id1sihA02
Class class3 — Alpha Beta
Architecture architecture10 — Roll
Topology topology450 — Nuclear Transport Factor 2; Chain: A,
Homologous superfamily homologous superfamily40
Domain ID domain_id1sihA03
Class class2 — Mainly Beta
Architecture architecture70 — Distorted Sandwich
Topology topology98 — Beta-galactosidase; Chain A, domain 5
Homologous superfamily homologous superfamily20 — Copper amine oxidase, catalytic domain

8. Citations (1)

9. Files and Curves (10)