Research workbench
Crystal structure of mycobacterium tuberculosis protein tyrosine phosphatase ptpb in complex with the specific inhibitor omts
Analyse Crystal structure of mycobacterium tuberculosis protein tyrosine phosphatase… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2OZ5
- Type
- protein
- Length
- 526 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphotyrosine protein phosphatase ptpb
- UniProt
- A1QMT0
- Ligands
- 7XY
- Pockets
- 4 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 59% helix, 7% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphotyrosine protein phosphatase ptpb | protein | 265 | 58% helix, 8% strand | A1QMT0 |
| B | Phosphotyrosine protein phosphatase ptpb | protein | 261 | 60% helix, 7% strand | A1QMT0 |
Ligands and binding sites
- 7XY · {(3-chlorobenzyl)[(5-{[(3,3-diphenylpropyl)amino]sulfonyl}-2-thienyl)methyl]amino}(oxo)acetic acid · ligand · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 626 | 0.80 | 0.85 | 40 | 7XY |
| 2 | 678 | 0.79 | 0.83 | 46 | 7XY |
| 3 | 882 | 0.77 | 0.80 | 75 | empty |
| 4 | 90 | 0.42 | 0.79 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 405 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 2OZ5 · Crystal structure of Mycobacterium tuberculosis protein tyrosine phosphatase PtpB in… · the same entry in another collection · chain B against B, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt A1QMT0
- Elsewhere: RCSB PDB 2OZ5 · PDBe 2OZ5 · UniProt A1QMT0
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