MolNFT v1 · #149160 · protein
MCL1 in complex with indole acid ligand
6FS2 · Induced myeloid leukemia cell differentiation protein mcl- 1: “MCL1 in complex with indole acid ligand”. X-ray diffraction, 1 ligand (E4K), 3 pockets (best druggability 0.63). MolNFT v1 #149160 on GenesisL1: 3D structure, binding…
- PDB
- 6FS2
- Type
- protein
- Length
- 303 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
- E4K
- Pockets
- 3 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 76% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Induced myeloid leukemia cell differentiation protein mcl- 1 | protein | 152 | 76% helix, 0% strand | Q07820 |
| B | Induced myeloid leukemia cell differentiation protein mcl- 1 | protein | 151 | 75% helix, 0% strand | Q07820 |
Ligands and binding sites
- E4K · 7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid · ligand · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 399 | 0.63 | 0.77 | 31 | empty |
| 2 | 157 | 0.60 | 0.82 | 17 | E4K |
| 3 | 157 | 0.59 | 0.82 | 18 | E4K |
Interfaces
1 interface between chains.
- A–B · 487 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 6FS2 · MCL1 in complex with indole acid ligand · 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 6FS2 · PDBe 6FS2 · UniProt Q07820
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