MolNFT v1 · #166006 · protein
Co-crystal structure of compound 1 bound to human mcl-1
6UD2 · Induced myeloid leukemia cell differentiation protein mcl- 1: “Co-crystal structure of compound 1 bound to human mcl-1”. X-ray diffraction, 1 ligand (Q4D), 1 pocket (best druggability 0.60). MolNFT v1 #166006 on GenesisL1: 3D…
- PDB
- 6UD2
- Type
- protein
- Length
- 155 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Induced myeloid leukemia cell differentiation protein mcl- 1
- UniProt
- Q07820
- Ligands
- Q4D
- Pockets
- 1 · best druggability 0.60
Structure
x-ray diffraction · 1 distinct chain · 77% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Induced myeloid leukemia cell differentiation protein mcl- 1 | protein | 155 | 77% helix, 0% strand | Q07820 |
Ligands and binding sites
- Q4D · (4s,7ar,9ar,10s,11e,18r)-6'-chloro-10-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-18-hydroxy-15-methyl-16-oxo-3',4',7,7A,8,9,9A,10,13, 14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-A][1, 8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 156 | 0.60 | 0.83 | 18 | Q4D |
Compared structures
- 6UD2 · co-crystal structure of compound 1 bound to human Mcl-1 · 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 6UD2 · PDBe 6UD2 · UniProt Q07820
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