1ny0

Crystal Structure of the complex between M182T mutant of TEM-1 and a boronic acid inhibitor (NBF)

Method: X-RAY DIFFRACTION Dmax: 58.5 Å Quality: EXCELLENT

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

Beta-lactamase TEM

Escherichia coli

UniProt P62593

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 monomer Monomer Protein × 1 PDB declaration: monomeric(1) Consistent with protein copy count Chain A; UniProt 24–286 Mutation:M182T PO4 PHOSPHATE ION × 1 K POTASSIUM ION × 1 NBF [(2-ETHOXY-1-NAPHTHOYL)AMINO]METHYLBORONIC ACID × 1 X-RAY DIFFRACTION X-ray crystallization conditions:VAPOR DIFFUSION, HANGING DROP;pH 8.3;295 K;sodium-potassium buffer , pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 295.0K Resolution 1.75 Å R-free 0.198

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.

72 other PDB entries and 155 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name BLAT_ECOLI
Isoform
PDB entities 1
Chains and sequence ranges Author chain A; PDBConstruct 1–263; UniProt 24–286

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 1ny0

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 1ny0
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2. Structure Basics 2. Structure Basics

Entry ID entry_id1ny0
Deposition date deposition_date2003-02-11
Structure title titleCrystal Structure of the complex between M182T mutant of TEM-1 and a boronic acid inhibitor (NBF)
Keywords keywordsAntibiotic resistance, beta-lactamase, acylation transition-state analog, HYDROLASE; HYDROLASE
Experimental Method methodX-RAY DIFFRACTION

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

Radius of gyration Rg (Guinier) rg_guinier18.87
Radius of gyration Rg (electron density) rg_electron17.53
Forward intensity I(0) i015486900.00
Molecular weight molecular_weight29277.0 kDa
Excluded volume excluded_volume36483 ų
Envelope volume envelope_volume40031 ų
Hydration-shell volume shell_volume18815 ų
Envelope diameter envelope_diameter59.4
Shell Rg shell_rg24.07
Envelope Rg envelope_rg17.83
Shape Rg shape_rg17.55
Total Rg total_rg18.36
Total atoms total_atoms2052
Residues n_residues263
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 dmax58.5
Rg (real space) rg_real18.75
Rg uncertainty (real space) rg_real_error0.22
I(0) (real space) i0_real1.5490e+07
I(0) uncertainty (real space) i0_real_error1.6680e+05
Rg (reciprocal space) rg_reciprocal18.77
I(0) (reciprocal space) i0_reciprocal15490000.0000
Solution quality estimate total_estimate0.9008
Solution quality rating solution_quality EXCELLENT a EXCELLENT solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary23.6
Skewness Skewness skewness0.160
Kurtosis Kurtosis kurtosis-0.400
Angular range angular_range— – 0.4200 −1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha3188000.0000
Real-space data points n_real_points73
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.907; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.990; Smooth: 0.994

5. Crystallography and Experiment 5. Crystallography & Experiment

6. Entities and Polymers Entities & Polymers (5)

7. Fold Classification (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

Domain ID domain_idd1ny0a_
Class classe — Multi-domain proteins (alpha and beta)
Fold Fold folde.3 — beta-lactamase/transpeptidase-like
Superfamily Superfamily superfamilye.3.1 — beta-lactamase/transpeptidase-like
Family Family familye.3.1.1 — beta-Lactamase/D-ala carboxypeptidase

CATH v4.4 (1 domains)

Domain ID domain_id1ny0A00
Class class3 — Alpha Beta
Architecture architecture40 — 3-Layer(aba) Sandwich
Topology topology710 — Beta-lactamase
Homologous superfamily homologous superfamily10 — DD-peptidase/beta-lactamase superfamily

8. Citations (1)

9. Files and Curves (10)