MolNFT v1 · #94605 · protein
Human MALT1 (caspase-IG3) in complex with activity based-probe
4I1P · Mucosa-associated lymphoid tissue lymphoma translocation…: “Human MALT1 (caspase-IG3) in complex with activity based-probe”. X-ray diffraction, 1 ligand (4AR), 8 pockets (best druggability 0.73). MolNFT v1 #94605 on GenesisL1: 3D…
- PDB
- 4I1P
- Type
- protein
- Length
- 765 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mucosa-associated lymphoid tissue lymphoma translocation protein 1; Tetrapeptide
- EC
- 3.4.22.-
- UniProt
- Q9UDY8
- Ligands
- 4AR
- Pockets
- 8 · best druggability 0.73
Structure
x-ray diffraction · 3 distinct chains · 24% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (EC 3.4.22.-) | protein | 379 | 24% helix, 30% strand | Q9UDY8 |
| B, D | Tetrapeptide | protein | 3 | 0% helix, 33% strand | — |
| C | Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (EC 3.4.22.-) | protein | 380 | 23% helix, 28% strand | Q9UDY8 |
Ligands and binding sites
- 4AR · Amino({(4s)-4-amino-6-[(2,6-dimethylbenzoyl)oxy]-5-oxohexyl}amino)methaniminium · ligand · 2 copies · chains A, B, C, D
- ACT · Acetate ion · additive · 10 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 976 | 0.73 | 0.76 | 70 | ACT |
| 2 | 113 | 0.55 | 0.83 | 19 | empty |
| 3 | 115 | 0.54 | 0.83 | 31 | 4AR, ACT |
| 4 | 234 | 0.49 | 0.74 | 31 | empty |
| 5 | 200 | 0.49 | 0.76 | 30 | empty |
Interfaces
3 interfaces between chains.
- A–B · 398 Ų buried · 4 hydrogen bonds · protein-protein
- C–D · 389 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 203 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 4 covalent (covalent ligand).
Compared structures
- 4I1P · Human MALT1 (caspase-IG3) in complex with activity based-probe · the same entry in another collection · chain A against A, TM-score 1.00
- Q9UDY8 · AlphaFold monomer V2.0 prediction for mucosa-associated lymphoid tissue lymphoma… · a predicted model of the same protein · chain A against A, TM-score 0.99
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 4I1P · PDBe 4I1P · UniProt Q9UDY8
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.