MolNFT v1 · #143762 · protein
Multiconformer model of K197C PTP1B tethered to compound 2 at 100 K
6B95 · Tyrosine-protein phosphatase non-receptor type 1: “Multiconformer model of K197C PTP1B tethered to compound 2 at 100 K”. X-ray diffraction, 1 ligand (D0P), 2 pockets (best druggability 0.46). MolNFT v1 #143762 on GenesisL1: 3D…
- PDB
- 6B95
- Type
- protein
- Length
- 285 residues
- Chains
- 1
- 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
- D0P
- Pockets
- 2 · best druggability 0.46
Structure
x-ray diffraction · 1 distinct chain · 36% 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 | 36% helix, 22% strand | P18031 |
Ligands and binding sites
- D0P · N-(2',4'-difluoro-4-hydroxy[1,1'-biphenyl]-3-yl)-2-sulfanylacetamide · ligand · chains A
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 122 | 0.46 | 0.78 | 20 | empty |
| 2 | 54 | 0.30 | 0.75 | 14 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 6B95 · Multiconformer model of K197C PTP1B tethered to compound 2 at 100 K · 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 6B95 · PDBe 6B95 · UniProt P18031
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