MolNFT v1 · #110852 · protein
Crystal structure of the pH-th module of BRUTON'S tyrosine kinase bound to inositol hexakisphosphate
4Y94 · Non-specific protein-tyrosine kinase: “Crystal structure of the pH-th module of BRUTON'S tyrosine kinase bound to inositol hexakisphosphate”. X-ray diffraction, 2 ligands (IHP, ZN), 9 pockets (best druggability 0.69). MolNFT v1…
- PDB
- 4Y94
- Type
- protein
- Length
- 617 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Non-specific protein-tyrosine kinase
- EC
- 2.7.10.2
- UniProt
- Q3ZC95
- Ligands
- IHP, ZN
- Pockets
- 9 · best druggability 0.69
Structure
x-ray diffraction · 4 distinct chains · 16% helix, 39% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Non-specific protein-tyrosine kinase (EC 2.7.10.2) | protein | 149 | 15% helix, 40% strand | Q3ZC95 |
| C | Non-specific protein-tyrosine kinase (EC 2.7.10.2) | protein | 157 | 18% helix, 38% strand | Q3ZC95 |
| A | Non-specific protein-tyrosine kinase (EC 2.7.10.2) | protein | 158 | 15% helix, 40% strand | Q3ZC95 |
| D | Non-specific protein-tyrosine kinase (EC 2.7.10.2) | protein | 153 | 15% helix, 39% strand | Q3ZC95 |
Ligands and binding sites
- IHP · Inositol hexakisphosphate · ligand · 6 copies · chains B, C, A, D
- ZN · Zinc ion · metal · 4 copies · chains B, C, A, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 576 | 0.69 | 0.78 | 65 | empty |
| 2 | 374 | 0.64 | 0.78 | 51 | empty |
| 3 | 84 | 0.44 | 0.80 | 20 | empty |
| 4 | 83 | 0.42 | 0.79 | 22 | empty |
| 5 | 86 | 0.42 | 0.79 | 19 | empty |
Interfaces
5 interfaces between chains.
- B–C · 1169 Ų buried · 19 hydrogen bonds · protein-protein
- A–D · 1137 Ų buried · 18 hydrogen bonds · protein-protein
- C–D · 169 Ų buried · 2 hydrogen bonds · protein-protein
- B–A · 135 Ų buried · 1 hydrogen bond · protein-protein
- C–A · 67 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4Y94 · Crystal structure of the PH-TH module of Bruton's tyrosine kinase bound to inositol… · 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 Q3ZC95
- Elsewhere: RCSB PDB 4Y94 · PDBe 4Y94 · UniProt Q3ZC95
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