MolNFT v1 · #141790 · protein
Crystal structure of hck kinase complexed with a pyrrolo-pyrimidine inhibitor 7-[trans-4-(4-methylpiperazin-1-YL)CYCLOHEXYL]-5-(4- phenoxyphenyl)-7H-PYRROLO[2,3-D]PYRIMIDIN-4-amine
5ZJ6 · Tyrosine-protein kinase hck: “Crystal structure of hck kinase complexed with a pyrrolo-pyrimidine inhibitor…”. X-ray diffraction, 1 ligand (VSE), 6 pockets (best druggability 0.74). MolNFT v1 #141790 on GenesisL1: 3D structure…
- PDB
- 5ZJ6
- Type
- protein
- Length
- 541 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrosine-protein kinase hck
- EC
- 2.7.10.2
- UniProt
- P08631
- Ligands
- VSE
- Pockets
- 6 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase hck (EC 2.7.10.2) | protein | 271 | 42% helix, 16% strand | P08631 |
| B | Tyrosine-protein kinase hck (EC 2.7.10.2) | protein | 270 | 42% helix, 16% strand | P08631 |
Ligands and binding sites
- VSE · 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 410 | 0.74 | 0.84 | 42 | VSE |
| 2 | 416 | 0.73 | 0.83 | 40 | VSE |
| 3 | 286 | 0.68 | 0.83 | 40 | empty |
| 4 | 140 | 0.49 | 0.78 | 34 | empty |
| 5 | 79 | 0.36 | 0.77 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 824 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 5ZJ6 · Crystal structure of HCK kinase complexed with a pyrrolo-pyrimidine inhibitor… · 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 P08631
- Elsewhere: RCSB PDB 5ZJ6 · PDBe 5ZJ6 · UniProt P08631
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