MolNFT v1 · #100448 · protein
Human src A403T mutant bound to kinase inhibitor bosutinib
4MXX · Proto-oncogene tyrosine-protein kinase src: “Human src A403T mutant bound to kinase inhibitor bosutinib”. X-ray diffraction, 1 ligand (DB8), 3 pockets (best druggability 0.69). MolNFT v1 #100448 on GenesisL1: 3D structure, binding…
- PDB
- 4MXX
- Type
- protein
- Length
- 526 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Proto-oncogene tyrosine-protein kinase src
- EC
- 2.7.10.2
- UniProt
- P12931
- Ligands
- DB8
- Pockets
- 3 · best druggability 0.69
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Proto-oncogene tyrosine-protein kinase src (EC 2.7.10.2) | protein | 266 | 40% helix, 18% strand | P12931 |
| B | Proto-oncogene tyrosine-protein kinase src (EC 2.7.10.2) | protein | 260 | 40% helix, 17% strand | P12931 |
Ligands and binding sites
- DB8 · 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile · ligand · 2 copies · chains A, B
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 | 785 | 0.69 | 0.76 | 75 | DB8 |
| 2 | 387 | 0.61 | 0.77 | 54 | empty |
| 3 | 270 | 0.61 | 0.80 | 29 | DB8 |
Interfaces
1 interface between chains.
- A–B · 385 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4MXX · Human Src A403T mutant bound to kinase inhibitor bosutinib · 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 P12931
- Elsewhere: RCSB PDB 4MXX · PDBe 4MXX · UniProt P12931
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