MolNFT v1 · #86870 · protein
Nitrate in the active site of PTP1B is a putative mimetic of the transition state
4BJO · Tyrosine-protein phosphatase non-receptor type 1: “Nitrate in the active site of PTP1B is a putative mimetic of the transition state”. X-ray diffraction, 3 ligands (MG, CL, NO3), 7 pockets (best druggability 0.48). MolNFT v1 #86870…
- PDB
- 4BJO
- Type
- protein
- Length
- 571 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
- MG, CL, NO3
- Pockets
- 7 · best druggability 0.48
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) | protein | 285 | 35% helix, 22% strand | P18031 |
| B | Tyrosine-protein phosphatase non-receptor type 1 (EC 3.1.3.48) | protein | 286 | 35% helix, 22% strand | P18031 |
Ligands and binding sites
- MG · Magnesium ion · metal · 2 copies · chains A
- CL · Chloride ion · ion · 4 copies · chains A, B
- NO3 · Nitrate ion · ion · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 165 | 0.48 | 0.77 | 24 | NO3 |
| 2 | 90 | 0.37 | 0.76 | 18 | empty |
| 3 | 70 | 0.34 | 0.76 | 13 | empty |
| 4 | 53 | 0.33 | 0.78 | 14 | CL |
| 5 | 62 | 0.33 | 0.76 | 11 | empty |
Interfaces
1 interface between chains.
- A–B · 325 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 4BJO · Nitrate in the active site of PTP1b is a putative mimetic of the transition 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 4BJO · PDBe 4BJO · UniProt P18031
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