Research workbench
Discovery of potent myeloid cell leukemia-1 (mcl-1) inhibitors that demonstrate in vivo activity in mouse xenograft models of human cancer
Analyse Discovery of potent myeloid cell leukemia-1 (mcl-1) inhibitors that demonstrate… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6NE5
- Type
- protein
- Length
- 600 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Induced myeloid leukemia cell differentiation protein mcl- 1
- UniProt
- Q07820
- Ligands
- KJP
- Pockets
- 6 · best druggability 0.74
Structure
x-ray diffraction · 3 distinct chains · 79% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Induced myeloid leukemia cell differentiation protein mcl- 1 | protein | 151 | 79% helix, 0% strand | Q07820 |
| C | Induced myeloid leukemia cell differentiation protein mcl- 1 | protein | 150 | 79% helix, 0% strand | Q07820 |
| D | Induced myeloid leukemia cell differentiation protein mcl- 1 | protein | 148 | 80% helix, 0% strand | Q07820 |
Ligands and binding sites
- KJP · 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy) propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-methyl-1H-indole-5-carboxylic acid · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 950 | 0.74 | 0.78 | 94 | empty |
| 2 | 152 | 0.66 | 0.86 | 20 | KJP |
| 3 | 144 | 0.63 | 0.85 | 19 | KJP |
| 4 | 167 | 0.62 | 0.84 | 26 | KJP |
| 5 | 142 | 0.62 | 0.85 | 18 | KJP |
Interfaces
4 interfaces between chains.
- A–B · 593 Ų buried · 9 hydrogen bonds · protein-protein
- A–C · 351 Ų buried · 1 hydrogen bond · protein-protein
- C–D · 180 Ų buried · 1 hydrogen bond · protein-protein
- A–D · 116 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 6NE5 · Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors that Demonstrate in vivo… · 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 Q07820
- Elsewhere: RCSB PDB 6NE5 · PDBe 6NE5 · UniProt Q07820
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.