MolNFT v1 · #123699 · protein
Crystal structure of MCL1-inhibitor complex
5JSB · Induced myeloid leukemia cell differentiation protein mcl- 1: “Crystal structure of MCL1-inhibitor complex”. X-ray diffraction, 20 pockets (best druggability 0.82). MolNFT v1 #123699 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5JSB
- Type
- protein
- Length
- 1,602 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Induced myeloid leukemia cell differentiation protein mcl- 1; Mcl-1 inhibitor
- UniProt
- Q07820
- Pockets
- 20 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 83% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, E, G, I, K | Induced myeloid leukemia cell differentiation protein mcl- 1 | protein | 151 | 77% helix, 0% strand | Q07820 |
| B, D, F, H, J, L | Mcl-1 inhibitor | protein | 116 | 90% helix, 0% strand | — |
Pockets
20 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 826 | 0.82 | 0.85 | 77 | empty |
| 2 | 1054 | 0.79 | 0.81 | 70 | empty |
| 3 | 1161 | 0.79 | 0.81 | 91 | empty |
| 4 | 457 | 0.72 | 0.82 | 38 | empty |
| 5 | 419 | 0.68 | 0.80 | 41 | empty |
Interfaces
24 interfaces between chains.
- C–D · 1597 Ų buried · 21 hydrogen bonds · protein-protein
- K–L · 1569 Ų buried · 20 hydrogen bonds · protein-protein
- E–F · 1556 Ų buried · 22 hydrogen bonds · protein-protein
- A–B · 1549 Ų buried · 23 hydrogen bonds · protein-protein
- I–J · 1543 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
- 5JSB · Crystal structure of Mcl1-inhibitor complex · 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 5JSB · PDBe 5JSB · UniProt Q07820
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