MolNFT v1 · #149158 · protein
Induced myeloid leukemia cell differentiation protein fabcomplex in complex with AZD5991
6FS0 · Induced myeloid leukemia cell differentiation protein mcl- 1: “Induced myeloid leukemia cell differentiation protein fabcomplex in complex with AZD5991”. X-ray diffraction, 1 ligand (E4W), 4 pockets (best druggability 0.64). MolNFT…
- PDB
- 6FS0
- Type
- protein
- Length
- 577 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Induced myeloid leukemia cell differentiation protein mcl- 1; Fab heavy chain; Fab light…
- UniProt
- Q07820
- Ligands
- E4W
- Pockets
- 4 · best druggability 0.64
Structure
x-ray diffraction · 3 distinct chains · 26% helix, 39% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Induced myeloid leukemia cell differentiation protein mcl- 1 | protein | 156 | 78% helix, 0% strand | Q07820 |
| H | Fab heavy chain | protein | 208 | 7% helix, 54% strand | — |
| L | Fab light chain | protein | 213 | 6% helix, 52% strand | — |
Ligands and binding sites
- E4W · Azd5991 · ligand · chains A
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 | 619 | 0.64 | 0.75 | 52 | empty |
| 2 | 164 | 0.58 | 0.81 | 16 | E4W |
| 3 | 112 | 0.42 | 0.77 | 26 | empty |
| 4 | 96 | 0.40 | 0.77 | 18 | empty |
Interfaces
3 interfaces between chains.
- H–L · 1790 Ų buried · 10 hydrogen bonds · protein-protein
- A–H · 721 Ų buried · 14 hydrogen bonds · protein-protein
- A–L · 128 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 6FS0 · Induced myeloid leukemia cell differentiation protein fabcomplex in complex with AZD5991 · 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 6FS0 · PDBe 6FS0 · UniProt Q07820
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