+
Open data
-
Basic information
Entry | Database: PDB / ID: 2mop | ||||||
---|---|---|---|---|---|---|---|
Title | Structure of Bitistatin A | ||||||
![]() | Disintegrin bitistatin | ||||||
![]() | TOXIN / Bitis arietans / snake venom / disintegrin | ||||||
Function / homology | ![]() | ||||||
Biological species | ![]() | ||||||
Method | SOLUTION NMR / simulated annealing | ||||||
Model details | lowest energy, model 1 | ||||||
![]() | Carbajo, R.J. / Calvete, J. / Sanz, L. / Perez, A. | ||||||
![]() | ![]() Title: NMR structure of bitistatin - a missing piece in the evolutionary pathway of snake venom disintegrins. Authors: Carbajo, R.J. / Sanz, L. / Perez, A. / Calvete, J.J. | ||||||
History |
|
-
Structure visualization
Structure viewer | Molecule: ![]() ![]() |
---|
-
Downloads & links
-
Download
PDBx/mmCIF format | ![]() | 654 KB | Display | ![]() |
---|---|---|---|---|
PDB format | ![]() | 566.5 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 403 KB | Display | ![]() |
---|---|---|---|---|
Full document | ![]() | 605.2 KB | Display | |
Data in XML | ![]() | 52.1 KB | Display | |
Data in CIF | ![]() | 80.4 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
-
Links
-
Assembly
Deposited unit | ![]()
| |||||||||
---|---|---|---|---|---|---|---|---|---|---|
1 |
| |||||||||
NMR ensembles |
|
-
Components
#1: Protein | Mass: 9014.025 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) ![]() |
---|
-Experimental details
-Experiment
Experiment | Method: SOLUTION NMR Details: NMR solution structure of the isoform A of bitistatin, a desintegrin isolated from the venom of the viper Bitis arietans | ||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NMR experiment |
|
-
Sample preparation
Details | Contents: 1 mM Bitistatin A, 18 mM H2O, 1 mM [U-99% 2H] D2O, 50 mM sodium phosphate, 90% H2O/10% D2O Solvent system: 90% H2O/10% D2O | ||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Sample |
| ||||||||||||||||||||
Sample conditions | Ionic strength: 50 / pH: 5 / Pressure: ambient / Temperature: 300 K |
-NMR measurement
NMR spectrometer |
|
---|
-
Processing
NMR software |
| |||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Refinement | Method: simulated annealing / Software ordinal: 1 | |||||||||||||||||||||||||||
NMR constraints | NOE constraints total: 1488 / NOE intraresidue total count: 204 / NOE long range total count: 494 / NOE medium range total count: 271 / NOE sequential total count: 465 / Protein phi angle constraints total count: 40 / Protein psi angle constraints total count: 40 | |||||||||||||||||||||||||||
NMR representative | Selection criteria: lowest energy | |||||||||||||||||||||||||||
NMR ensemble | Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 100 / Conformers submitted total number: 29 |