MolNFT v1 · #108739 · protein
A single diastereomer of a macrolactam core binds specifically to myeloid cell leukemia 1 (MCL1)
4WGI · Maltose-binding periplasmic PROTEIN,INDUCED myeloid…: “A single diastereomer of a macrolactam core binds specifically to myeloid cell leukemia 1 (MCL1)”. X-ray diffraction, 3 ligands (3M6, GLC, MG), 6 pockets (best druggability…
- PDB
- 4WGI
- Type
- protein
- Length
- 513 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Maltose-binding periplasmic PROTEIN,INDUCED myeloid leukemia cell differentiation protein…
- UniProt
- P0AEY0, Q07820
- Ligands
- 3M6, GLC, MG
- Pockets
- 6 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 55% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Maltose-binding periplasmic PROTEIN,INDUCED myeloid leukemia cell differentiation protein mcl-1 | protein | 513 | 55% helix, 13% strand | P0AEY0, Q07820 |
Ligands and binding sites
- 3M6 · (2S)-2-[(2S,3R)-10-{[(4-fluorophenyl)sulfonyl]amino}-3-methyl-2-[(methyl{[4-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl]propanoic acid · ligand · chains A
- GLC · alpha-D-glucopyranose · sugar · 2 copies · chains A
- MG · Magnesium ion · metal · chains A
- FMT · Formic acid · additive · 10 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 243 | 0.71 | 0.86 | 29 | GLC |
| 2 | 483 | 0.64 | 0.77 | 43 | FMT |
| 3 | 156 | 0.54 | 0.79 | 23 | 3M6 |
| 4 | 59 | 0.43 | 0.82 | 14 | empty |
| 5 | 69 | 0.42 | 0.81 | 15 | empty |
Compared structures
- 4WGI · A Single Diastereomer of a Macrolactam Core Binds Specifically to Myeloid Cell Leukemia 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 P0AEY0
- Every structure of UniProt Q07820
- Elsewhere: RCSB PDB 4WGI · PDBe 4WGI · UniProt P0AEY0 · UniProt Q07820
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