Research workbench
Crystal structure of FG41MSAD inactivated by 3-chloropropiolate
Analyse Crystal structure of FG41MSAD inactivated by 3-chloropropiolate in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3MLC
- Type
- protein
- Length
- 645 residues
- Chains
- 5
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- FG41 malonate semialdehyde decarboxylase
- EC
- 4.1.1.-
- Ligands
- PR6
- Pockets
- 3 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E | FG41 malonate semialdehyde decarboxylase (EC 4.1.1.-) | protein | 129 | 36% helix, 29% strand | — |
Ligands and binding sites
- PR6 · 3-chloro-3-oxopropanoic acid · ligand · 5 copies · chains A, B, C, D, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 574 | 0.66 | 0.76 | 47 | empty |
| 2 | 505 | 0.65 | 0.77 | 48 | empty |
| 3 | 101 | 0.35 | 0.74 | 24 | empty |
Interfaces
7 interfaces between chains.
- A–B · 1504 Ų buried · 23 hydrogen bonds · protein-protein
- A–C · 1468 Ų buried · 23 hydrogen bonds · protein-protein
- B–C · 1440 Ų buried · 20 hydrogen bonds · protein-protein
- B–D · 207 Ų buried · 2 hydrogen bonds · protein-protein
- B–E · 202 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 5 covalent (covalent ligand).
Compared structures
- 3MLC · Crystal structure of FG41MSAD inactivated by 3-chloropropiolate · 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
- Elsewhere: RCSB PDB 3MLC · PDBe 3MLC
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