MolNFT v1 · #64542 · protein
Src THR338ILE inhibited in the dfg-asp-out conformation
3G6H · Proto-oncogene tyrosine-protein kinase src: “Src THR338ILE inhibited in the dfg-asp-out conformation”. X-ray diffraction, 1 ligand (G6H), 2 pockets (best druggability 0.74). MolNFT v1 #64542 on GenesisL1: 3D structure, binding sites…
- PDB
- 3G6H
- Type
- protein
- Length
- 525 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
- P00523
- Ligands
- G6H
- Pockets
- 2 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 39% 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 | 39% helix, 17% strand | P00523 |
| B | Proto-oncogene tyrosine-protein kinase src (EC 2.7.10.2) | protein | 259 | 40% helix, 16% strand | P00523 |
Ligands and binding sites
- G6H · N-{4-methyl-3-[(3-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]phenyl}-3-(trifluoromethyl)benzamide · ligand · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1181 | 0.74 | 0.77 | 106 | empty |
| 2 | 410 | 0.70 | 0.81 | 43 | G6H |
Interfaces
1 interface between chains.
- A–B · 448 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 3G6H · Src Thr338Ile inhibited in the DFG-Asp-Out conformation · 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 P00523
- Elsewhere: RCSB PDB 3G6H · PDBe 3G6H · UniProt P00523
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