MolNFT v1 · #122098 · protein
Discovery of potent myeloid cell leukemia-1 (mcl-1) inhibitors using structure-based design
5IF4 · Induced myeloid leukemia cell differentiation protein mcl- 1: “Discovery of potent myeloid cell leukemia-1 (mcl-1) inhibitors using structure-based design”. X-ray diffraction, 1 ligand (6AK), 2 pockets (best druggability 0.67).…
- PDB
- 5IF4
- Type
- protein
- Length
- 305 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Induced myeloid leukemia cell differentiation protein mcl- 1
- UniProt
- Q07820
- Ligands
- 6AK
- Pockets
- 2 · best druggability 0.67
Structure
x-ray diffraction · 2 distinct chains · 78% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Induced myeloid leukemia cell differentiation protein mcl- 1 | protein | 151 | 79% helix, 0% strand | Q07820 |
| B | Induced myeloid leukemia cell differentiation protein mcl- 1 | protein | 154 | 77% helix, 0% strand | Q07820 |
Ligands and binding sites
- 6AK · 4-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-6-carboxylic acid · ligand · 2 copies · chains A, 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 | 172 | 0.67 | 0.86 | 20 | 6AK |
| 2 | 177 | 0.66 | 0.85 | 22 | 6AK |
Interfaces
1 interface between chains.
- A–B · 647 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 5IF4 · Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) inhibitors using Structure-Based… · 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 5IF4 · PDBe 5IF4 · UniProt Q07820
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