Research workbench
MALT1 in complex with a nvs-MALT1 chemical probe
Analyse MALT1 in complex with a nvs-MALT1 chemical probe in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7A41
- Type
- protein
- Length
- 717 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mucosa-associated lymphoid tissue lymphoma translocation protein 1
- EC
- 3.4.22.-
- UniProt
- Q9UDY8
- Ligands
- QYQ
- Pockets
- 11 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 27% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (EC 3.4.22.-) | protein | 354 | 27% helix, 33% strand | Q9UDY8 |
| B | Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (EC 3.4.22.-) | protein | 363 | 26% helix, 32% strand | Q9UDY8 |
Ligands and binding sites
- QYQ · ~{N}-[(1~{S})-1-[4-[[2-chloranyl-7-[(1~{S})-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-tris(fluoranyl)ethyl]-~{N}-methyl-1,1-bis(oxidanylidene)thiane-4-carboxamide · ligand · 2 copies · chains A, B
- DMS · Dimethyl sulfoxide · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 862 | 0.72 | 0.77 | 76 | empty |
| 2 | 292 | 0.67 | 0.82 | 33 | QYQ |
| 3 | 63 | 0.66 | 0.94 | 15 | empty |
| 4 | 367 | 0.66 | 0.80 | 34 | DMS |
| 5 | 229 | 0.66 | 0.83 | 29 | QYQ |
Interfaces
1 interface between chains.
- A–B · 671 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
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 Q9UDY8
- Elsewhere: RCSB PDB 7A41 · PDBe 7A41 · UniProt Q9UDY8
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