Research workbench
Crystal structure of hck complexed with a pyrrolo-pyrimidine inhibitor 7-[cis-4-(4-methylpiperazin-1-YL)CYCLOHEXYL]-5-(4-phenoxyphenyl)-7H- PYRROLO[2,3-D]PYRIMIDIN-4-amine
Analyse Crystal structure of hck complexed with a pyrrolo-pyrimidine inhibitor… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3VS2
- Type
- protein
- Length
- 865 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
- VSB, CA, CL
- Pockets
- 10 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 30% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase hck (EC 2.7.10.2) | protein | 431 | 30% helix, 24% strand | P08631 |
| B | Tyrosine-protein kinase hck (EC 2.7.10.2) | protein | 434 | 29% helix, 25% strand | P08631 |
Ligands and binding sites
- VSB · 7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine · ligand · 2 copies · chains A, B
- CA · Calcium ion · metal · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1159 | 0.77 | 0.79 | 140 | empty |
| 2 | 1129 | 0.77 | 0.79 | 89 | empty |
| 3 | 493 | 0.71 | 0.80 | 57 | VSB |
| 4 | 405 | 0.70 | 0.81 | 51 | VSB |
| 5 | 170 | 0.50 | 0.78 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1091 Ų buried · 21 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 3VS2 · Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor… · the same entry in another collection · chain A against A, TM-score 1.00
- P08631 · AlphaFold monomer V2.0 prediction for tyrosine-protein kinase hck (P08631) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 3VS2 · PDBe 3VS2 · UniProt P08631
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