Research workbench
Crystal structure of mcl-1 in complex with computationally designed inhibitor protein
Analyse Crystal structure of mcl-1 in complex with computationally designed inhibitor… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7XGE
- Type
- protein
- Length
- 1,219 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- BCL-xl and mcl-1 dual binder 2; Induced myeloid leukemia cell differentiation protein…
- UniProt
- Q07820
- Pockets
- 13 · best druggability 0.66
Structure
x-ray diffraction · 8 distinct chains · 84% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | BCL-xl and mcl-1 dual binder 2 | protein | 168 | 88% helix, 0% strand | — |
| B | Induced myeloid leukemia cell differentiation protein mcl- 1 | protein | 150 | 78% helix, 0% strand | Q07820 |
| C | BCL-xl and mcl-1 dual binder 2 | protein | 161 | 87% helix, 0% strand | — |
| D | Induced myeloid leukemia cell differentiation protein mcl- 1 | protein | 144 | 81% helix, 0% strand | Q07820 |
| E | BCL-xl and mcl-1 dual binder 2 | protein | 151 | 87% helix, 0% strand | — |
| F | Induced myeloid leukemia cell differentiation protein mcl- 1 | protein | 142 | 80% helix, 0% strand | Q07820 |
| G | BCL-xl and mcl-1 dual binder 2 | protein | 164 | 90% helix, 0% strand | — |
| H | Induced myeloid leukemia cell differentiation protein mcl- 1 | protein | 139 | 82% helix, 0% strand | Q07820 |
Pockets
13 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 436 | 0.66 | 0.79 | 63 | empty |
| 2 | 255 | 0.56 | 0.77 | 41 | empty |
| 3 | 165 | 0.51 | 0.78 | 26 | empty |
| 4 | 227 | 0.51 | 0.76 | 31 | empty |
| 5 | 184 | 0.48 | 0.76 | 33 | empty |
Interfaces
11 interfaces between chains.
- C–D · 1444 Ų buried · 16 hydrogen bonds · protein-protein
- G–H · 1388 Ų buried · 20 hydrogen bonds · protein-protein
- E–F · 1363 Ų buried · 18 hydrogen bonds · protein-protein
- A–B · 1340 Ų buried · 19 hydrogen bonds · protein-protein
- A–E · 767 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 7XGE · Crystal structure of MCL-1 in complex with computationally designed inhibitor protein · 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 7XGE · PDBe 7XGE · UniProt Q07820
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