Research workbench
Structure of human I113T SOD1 mutant complexed with 4-methylpiperazin- 1-YL)QUINAZOLINE in the P21 space group.
Analyse Structure of human I113T SOD1 mutant complexed with 4-methylpiperazin… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4A7G
- Type
- protein
- Length
- 306 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Superoxide dismutase [cu-zn]
- EC
- 1.15.1.1
- UniProt
- P00441
- Ligands
- 12I, CU, ZN, SO4
- Pockets
- 2 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 5% helix, 41% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Superoxide dismutase [cu-zn] (EC 1.15.1.1) | protein | 153 | 5% helix, 41% strand | P00441 |
| F | Superoxide dismutase [cu-zn] (EC 1.15.1.1) | protein | 153 | 5% helix, 42% strand | P00441 |
Ligands and binding sites
- 12I · 4-(4-methylpiperazin-1-yl)quinazoline · ligand · 3 copies · chains A, F
- CU · Copper (II) ion · metal · 2 copies · chains A, F
- ZN · Zinc ion · metal · 2 copies · chains A, F
- SO4 · Sulfate ion · ion · 5 copies · chains A, F
- ACT · Acetate ion · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 203 | 0.63 | 0.83 | 31 | empty |
| 2 | 123 | 0.37 | 0.73 | 27 | empty |
Interfaces
1 interface between chains.
- A–F · 713 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 4A7G · Structure of human I113T SOD1 mutant complexed with 4-methylpiperazin- 1-yl)quinazoline… · 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 P00441
- Elsewhere: RCSB PDB 4A7G · PDBe 4A7G · UniProt P00441
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