MolNFT v1 · #158793 · protein
Co-crystal structure of MCL1 with inhibitor
6O4U · Induced myeloid leukemia cell differentiation protein mcl- 1: “Co-crystal structure of MCL1 with inhibitor”. X-ray diffraction, 1 ligand (LMV), 1 pocket (best druggability 0.84). MolNFT v1 #158793 on GenesisL1: 3D structure, binding…
- PDB
- 6O4U
- Type
- protein
- Length
- 296 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
- LMV
- Pockets
- 1 · best druggability 0.84
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 | 146 | 81% helix, 0% strand | Q07820 |
| B | Induced myeloid leukemia cell differentiation protein mcl- 1 | protein | 150 | 79% helix, 0% strand | Q07820 |
Ligands and binding sites
- LMV · (2~{S})-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-~{N}-(2-methylpropylsulfonyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide · ligand · 2 copies · chains A, B
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 | 838 | 0.84 | 0.86 | 64 | LMV |
Interfaces
1 interface between chains.
- A–B · 769 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 6O4U · 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 6O4U · PDBe 6O4U · UniProt Q07820
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