MolNFT v1 · #120434 · protein
Crystal structure of hck complexed with a pyrrolo-pyrimidine inhibitor (S)-ETHYL2-(((1R,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-PYRROLO[2,3- D]PYRIMIDIN-7-YL)CYCLOHEXYL)AMINO)-4-methylpentanoate
5H09 · Tyrosine-protein kinase hck: “Crystal structure of hck complexed with a pyrrolo-pyrimidine inhibitor…”. X-ray diffraction, 1 ligand (OOO), 3 pockets (best druggability 0.72). MolNFT v1 #120434 on GenesisL1: 3D structure, binding…
- PDB
- 5H09
- Type
- protein
- Length
- 447 residues
- Chains
- 1
- 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
- OOO
- Pockets
- 3 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 30% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine-protein kinase hck (EC 2.7.10.2) | protein | 447 | 30% helix, 21% strand | P08631 |
Ligands and binding sites
- OOO · ethyl (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanoate · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1081 | 0.72 | 0.76 | 92 | empty |
| 2 | 424 | 0.72 | 0.82 | 41 | OOO |
| 3 | 157 | 0.54 | 0.80 | 24 | empty |
Modifications
Observed in the structure: 1 modified (phosphorylation).
Compared structures
- 5H09 · 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 5H09 · PDBe 5H09 · UniProt P08631
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