MolNFT v1 · #82922 · protein
Protein-drug complex
3W1W · Ferrochelatase, mitochondrial: “Protein-drug complex”. X-ray diffraction, 3 ligands (CHD, FES, SAL), 11 pockets (best druggability 0.78). MolNFT v1 #82922 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3W1W
- Type
- protein
- Length
- 718 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ferrochelatase, mitochondrial
- EC
- 4.99.1.1
- UniProt
- P22830
- Ligands
- CHD, FES, SAL
- Pockets
- 11 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 51% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Ferrochelatase, mitochondrial (EC 4.99.1.1) | protein | 359 | 51% helix, 14% strand | P22830 |
Ligands and binding sites
- CHD · Cholic acid · ligand · 8 copies · chains A, B
- FES · Fe2/s2 (inorganic) cluster · ligand · 2 copies · chains A, B
- SAL · 2-hydroxybenzoic acid · ligand · chains A, B
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, 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, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 702 | 0.78 | 0.83 | 79 | FES, CHD, EDO |
| 2 | 125 | 0.78 | 0.97 | 35 | SAL |
| 3 | 594 | 0.74 | 0.81 | 52 | CHD |
| 4 | 110 | 0.67 | 0.91 | 30 | FES, EDO |
| 5 | 291 | 0.60 | 0.79 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 1879 Ų buried · 30 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 P22830
- Elsewhere: RCSB PDB 3W1W · PDBe 3W1W · UniProt P22830
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