MolNFT v1 · #170566 · protein
Structure of mbp-mcl-1 in complex with compound 9M
6YBL · MALTOSE/MALTODEXTRIN-binding periplasmic PROTEIN,INDUCED…: “Structure of mbp-mcl-1 in complex with compound 9M”. X-ray diffraction, 2 ligands (OK5, GLC), 4 pockets (best druggability 0.71). MolNFT v1 #170566 on GenesisL1: 3D…
- PDB
- 6YBL
- Type
- protein
- Length
- 513 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- MALTOSE/MALTODEXTRIN-binding periplasmic PROTEIN,INDUCED myeloid leukemia cell…
- UniProt
- P0AEY0, Q07820
- Ligands
- OK5, GLC
- Pockets
- 4 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 56% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | MALTOSE/MALTODEXTRIN-binding periplasmic PROTEIN,INDUCED myeloid leukemia cell differentiation protein mcl-1 | protein | 513 | 56% helix, 12% strand | P0AEY0, Q07820 |
Ligands and binding sites
- OK5 · (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid · ligand · chains A
- GLC · alpha-D-glucopyranose · sugar · 2 copies · 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 | 266 | 0.71 | 0.85 | 27 | GLC |
| 2 | 404 | 0.63 | 0.77 | 44 | empty |
| 3 | 110 | 0.47 | 0.79 | 13 | empty |
| 4 | 54 | 0.38 | 0.81 | 16 | empty |
Compared structures
- 6YBL · Structure of MBP-Mcl-1 in complex with compound 9m · 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 6YBL · PDBe 6YBL · UniProt P0AEY0 · UniProt Q07820
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