MolNFT v1 · #19010 · protein
The structure of phosphotyrosine phosphatase 1B in complex with compound 9
1Q6S · Protein-tyrosine phosphatase, non-receptor type 1: “The structure of phosphotyrosine phosphatase 1B in complex with compound 9”. X-ray diffraction, 3 ligands (214, MG, CL), 5 pockets (best druggability 0.71). MolNFT v1 #19010 on…
- PDB
- 1Q6S
- Type
- protein
- Length
- 578 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein-tyrosine phosphatase, non-receptor type 1
- EC
- 3.1.3.48
- UniProt
- P18031
- Ligands
- 214, MG, CL
- Pockets
- 5 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 35% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Protein-tyrosine phosphatase, non-receptor type 1 (EC 3.1.3.48) | protein | 289 | 35% helix, 22% strand | P18031 |
Ligands and binding sites
- 214 · 6-[4-((2R)-2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl)phenyl]-2-methylquinolin-8-ylphosphonic acid · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- CL · Chloride ion · ion · 3 copies · chains A, B
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 812 | 0.71 | 0.77 | 60 | 214, MPD |
| 2 | 337 | 0.64 | 0.80 | 36 | CL, 214 |
| 3 | 89 | 0.45 | 0.80 | 17 | empty |
| 4 | 82 | 0.44 | 0.80 | 14 | empty |
| 5 | 136 | 0.42 | 0.75 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 497 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 1Q6S · The structure of phosphotyrosine phosphatase 1B in complex with compound 9 · 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 1Q6S · PDBe 1Q6S · UniProt P18031
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