Research workbench
Protein tyrosine phosphatase 1B N193A mutant in complex with TCS401, closed state
Analyse Protein tyrosine phosphatase 1B N193A mutant in complex with TCS401, closed… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5KAD
- Type
- protein
- Length
- 567 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrosine-protein phosphatase non-receptor type 1
- EC
- 3.1.3.48
- UniProt
- P18031
- Ligands
- OTA, CL
- Pockets
- 4 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) | protein | 285 | 36% helix, 23% strand | P18031 |
| B | Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) | protein | 282 | 36% helix, 23% strand | P18031 |
Ligands and binding sites
- OTA · 2-(oxalyl-amino)-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carboxylic acid · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 3 copies · chains A, B
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · 2 copies · chains A, B
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 898 | 0.75 | 0.78 | 66 | empty |
| 2 | 129 | 0.47 | 0.78 | 25 | empty |
| 3 | 53 | 0.38 | 0.80 | 17 | OTA |
| 4 | 65 | 0.33 | 0.76 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 601 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 5KAD · Protein Tyrosine Phosphatase 1B N193A mutant in complex with TCS401, closed state · the same entry in another collection · chain A against A, 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 P18031
- Elsewhere: RCSB PDB 5KAD · PDBe 5KAD · UniProt P18031
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