MolNFT v1 · #110580 · protein
Structure of protein tyrosine phosphatase 1B complexed with inhibitor (PTP1B:CPT157633)
4Y14 · Tyrosine-protein phosphatase non-receptor type 1: “Structure of protein tyrosine phosphatase 1B complexed with inhibitor (PTP1B:CPT157633)”. X-ray diffraction, 2 ligands (C0A, CL), 3 pockets (best druggability 0.45). MolNFT v1…
- PDB
- 4Y14
- Type
- protein
- Length
- 589 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
- C0A, CL
- Pockets
- 3 · best druggability 0.45
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) | protein | 293 | 36% helix, 22% strand | P18031 |
| B | Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) | protein | 296 | 35% helix, 21% strand | P18031 |
Ligands and binding sites
- C0A · 3-bromo-4-[difluoro(phosphono)methyl]-N-methyl-Nalpha-(methylsulfonyl)-L-phenylalaninamide · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 5 copies · chains A, B
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · 3 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
3 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 60 | 0.45 | 0.83 | 15 | C0A |
| 2 | 57 | 0.44 | 0.83 | 15 | C0A |
| 3 | 98 | 0.40 | 0.77 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 315 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4Y14 · Structure of protein tyrosine phosphatase 1B complexed with inhibitor (PTP1B:CPT157633) · 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 P18031
- Elsewhere: RCSB PDB 4Y14 · PDBe 4Y14 · UniProt P18031
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