MolNFT v1 · #159471 · protein
Crystal structure of MCL1 with inhibitor 9
6OQC · Induced myeloid leukemia cell differentiation protein mcl- 1: “Crystal structure of MCL1 with inhibitor 9”. X-ray diffraction, 1 ligand (N0S), 4 pockets (best druggability 0.64). MolNFT v1 #159471 on GenesisL1: 3D structure, binding…
- PDB
- 6OQC
- 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
- N0S
- Pockets
- 4 · best druggability 0.64
Structure
x-ray diffraction · 2 distinct chains · 79% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Induced myeloid leukemia cell differentiation protein mcl- 1 | protein | 152 | 78% helix, 0% strand | Q07820 |
| B | Induced myeloid leukemia cell differentiation protein mcl- 1 | protein | 151 | 79% helix, 0% strand | Q07820 |
Ligands and binding sites
- N0S · (4s,7ar,9ar,10s,11e,15r)-6'-chloro-10-hydroxy-15-methyl-3',4',7A,8,9,9A,10,13,14,15-decahydro-2'H,3H, 5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-F][1,2, 7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16, 18(7H,17H)-trione · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 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 | 36 | N0S |
| 2 | 162 | 0.61 | 0.83 | 18 | N0S |
| 3 | 105 | 0.39 | 0.76 | 19 | empty |
| 4 | 114 | 0.38 | 0.74 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 608 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 6OQC · Crystal structure of Mcl1 with inhibitor 9 · 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 6OQC · PDBe 6OQC · UniProt Q07820
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