MolNFT v1 · #158847 · protein
Co-crystal structure of MCL1 with inhibitor
6O6F · Induced myeloid leukemia cell differentiation protein mcl- 1: “Co-crystal structure of MCL1 with inhibitor”. X-ray diffraction, 1 ligand (LOD), 3 pockets (best druggability 0.64). MolNFT v1 #158847 on GenesisL1: 3D structure…
- PDB
- 6O6F
- Type
- protein
- Length
- 301 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
- LOD
- Pockets
- 3 · best druggability 0.64
Structure
x-ray diffraction · 2 distinct chains · 80% 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 | 150 | 81% helix, 0% strand | Q07820 |
Ligands and binding sites
- LOD · (3S)-5'-chloro-5-(cyclobutylmethyl)-2',3',4,5-tetrahydro-2H-spiro[1,5-benzoxazepine-3,1'-indene]-7-carboxylic acid · ligand · 2 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 209 | 0.64 | 0.83 | 31 | LOD |
| 2 | 196 | 0.62 | 0.82 | 23 | LOD |
| 3 | 51 | 0.28 | 0.75 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 627 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 6O6F · Co-crystal structure of Mcl1 with inhibitor · 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 6O6F · PDBe 6O6F · UniProt Q07820
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