Research workbench
Structure of human mcl-1 in complex with thienopyrimidine inhibitor
Analyse Structure of human mcl-1 in complex with thienopyrimidine inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6QGD
- Type
- protein
- Length
- 512 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
- J1N, GLC, NA
- Pockets
- 7 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 56% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Maltose-binding periplasmic PROTEIN,INDUCED myeloid leukemia cell differentiation protein mcl-1 | protein | 512 | 56% helix, 14% strand | P0AEY0, Q07820 |
Ligands and binding sites
- J1N · 2-[(6-ethyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl) amino]-3-oxidanyl-propanoic acid · ligand · chains A
- GLC · alpha-D-glucopyranose · sugar · 2 copies · chains A
- NA · Sodium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 286 | 0.71 | 0.85 | 31 | GLC, NA |
| 2 | 336 | 0.56 | 0.76 | 32 | empty |
| 3 | 94 | 0.48 | 0.81 | 14 | J1N |
| 4 | 65 | 0.40 | 0.79 | 16 | empty |
| 5 | 86 | 0.39 | 0.78 | 19 | empty |
Compared structures
- 6QGD · Structure of human Mcl-1 in complex with thienopyrimidine 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 P0AEY0
- Every structure of UniProt Q07820
- Elsewhere: RCSB PDB 6QGD · PDBe 6QGD · UniProt P0AEY0 · UniProt Q07820
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