MolNFT v1 · #19011 · protein
The structure of phosphotyrosine phosphatase 1B in complex with compound 11
1Q6T · Protein-tyrosine phosphatase, non-receptor type 1: “The structure of phosphotyrosine phosphatase 1B in complex with compound 11”. X-ray diffraction, 2 ligands (600, MG), 2 pockets (best druggability 0.76). MolNFT v1 #19011 on…
- PDB
- 1Q6T
- 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
- 600, MG
- Pockets
- 2 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 36% 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 | 36% helix, 22% strand | P18031 |
Ligands and binding sites
- 600 · 6-[4-((2S)-2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl)phenyl]-2-[(1S)-1-methoxy-3-methylbutyl]quinolin-8-ylphosphonic acid · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1132 | 0.76 | 0.78 | 84 | 600 |
| 2 | 67 | 0.45 | 0.82 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 619 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 1Q6T · The structure of phosphotyrosine phosphatase 1B in complex with compound 11 · 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 1Q6T · PDBe 1Q6T · UniProt P18031
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