4mny

Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK903

Method: X-RAY DIFFRACTION Dmax: 81.2 Å Quality: EXCELLENT

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

Urokinase-type plasminogen activator chain B

Homo sapiens

UniProt P00749

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 heterocomplex Heteromer Protein × 2 PDB declaration: dimeric(2) Consistent with protein copy count Chain A; UniProt 179–423 Fragment:catalytic domain (UNP residues 179-423) Mutation:C122A, N145Q bicyclic peptide UK903 × 1 SO4 SULFATE ION × 2 ACT ACETATE ION × 2 GOL GLYCEROL × 2 29O N,N',N''-benzene-1,3,5-triyltris(2-bromoacetamide) × 1 X-RAY DIFFRACTION X-ray crystallization conditions:VAPOR DIFFUSION, HANGING DROP;pH 4.25;291 K;20% PEG4000, 16% glycerol, 0.17 M ammonium sulfate, 0.1 M sodium acetate, pH 4.25, VAPOR DIFFUSION, HANGING DROP, temperature 291K Resolution 1.70 Å R-free 0.215
2 Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric(2) Consistent with protein copy count Chain B; UniProt 179–423 Fragment:catalytic domain (UNP residues 179-423) Mutation:C122A, N145Q bicyclic peptide UK903 × 1 SO4 SULFATE ION × 2 ACT ACETATE ION × 3 GOL GLYCEROL × 1 29O N,N',N''-benzene-1,3,5-triyltris(2-bromoacetamide) × 1 X-RAY DIFFRACTION X-ray crystallization conditions:VAPOR DIFFUSION, HANGING DROP;pH 4.25;291 K;20% PEG4000, 16% glycerol, 0.17 M ammonium sulfate, 0.1 M sodium acetate, pH 4.25, VAPOR DIFFUSION, HANGING DROP, temperature 291K Resolution 1.70 Å R-free 0.215

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.

147 other PDB entries and 164 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name UROK_HUMAN
Isoform
PDB entities 1
Chains and sequence ranges Author chain A; PDBConstruct 1–245; UniProt 179–423 Author chain B; PDBConstruct 1–245; UniProt 179–423

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 4mny

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 4mny
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2. Structure Basics 2. Structure Basics

Entry ID entry_id4mny
Deposition date deposition_date2013-09-11
Structure title titleCrystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK903
Keywords keywords;competitive inhibitor, bicyclic peptide, inhibitor, protease, N, N', N''-(benzene-1, 3, 5-triyl)tris(2-bromoacetamide) (TBAB) cyclization, extracellular, HYDROLASE-HYDROLASE INHIBITOR complex ;; HYDROLASE/HYDROLASE INHIBITOR
Experimental Method methodX-RAY DIFFRACTION

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

Radius of gyration Rg (Guinier) rg_guinier26.44
Radius of gyration Rg (electron density) rg_electron25.61
Forward intensity I(0) i061915000.00
Molecular weight molecular_weight59341.0 kDa
Excluded volume excluded_volume73475 ų
Envelope volume envelope_volume88665 ų
Hydration-shell volume shell_volume28778 ų
Envelope diameter envelope_diameter83.0
Shell Rg shell_rg32.87
Envelope Rg envelope_rg25.61
Shape Rg shape_rg25.60
Total Rg total_rg26.40
Total atoms total_atoms4152
Residues n_residues478
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 dmax81.2
Rg (real space) rg_real26.43
Rg uncertainty (real space) rg_real_error0.45
I(0) (real space) i0_real6.1910e+07
I(0) uncertainty (real space) i0_real_error8.6510e+05
Rg (reciprocal space) rg_reciprocal26.44
I(0) (reciprocal space) i0_reciprocal61920000.0000
Solution quality estimate total_estimate0.9055
Solution quality rating solution_quality EXCELLENT a EXCELLENT solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary27.1
Skewness Skewness skewness0.296
Kurtosis Kurtosis kurtosis-0.610
Angular range angular_range— – 0.3000 −1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha22600000.0000
Real-space data points n_real_points61
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.945; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.989; Smooth: 0.941

5. Crystallography and Experiment 5. Crystallography & Experiment

6. Entities and Polymers Entities & Polymers (7)

7. Fold Classification (SCOP + CATH) 4 domains

CATH v4.4 (4 domains)

Domain ID domain_id4mnyA01
Class class2 — Mainly Beta
Architecture architecture40 — Beta Barrel
Topology topology10 — Thrombin, subunit H
Homologous superfamily homologous superfamily10 — Trypsin-like serine proteases
Domain ID domain_id4mnyA02
Class class2 — Mainly Beta
Architecture architecture40 — Beta Barrel
Topology topology10 — Thrombin, subunit H
Homologous superfamily homologous superfamily10 — Trypsin-like serine proteases
Domain ID domain_id4mnyB01
Class class2 — Mainly Beta
Architecture architecture40 — Beta Barrel
Topology topology10 — Thrombin, subunit H
Homologous superfamily homologous superfamily10 — Trypsin-like serine proteases
Domain ID domain_id4mnyB02
Class class2 — Mainly Beta
Architecture architecture40 — Beta Barrel
Topology topology10 — Thrombin, subunit H
Homologous superfamily homologous superfamily10 — Trypsin-like serine proteases

8. Citations (1)

9. Files and Curves (10)