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Crystal structure of macrophage migration inhibitory factor (mif) with benzothiazole inhibitor at 1.90A resolution
Analyse Crystal structure of macrophage migration inhibitory factor (mif) with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3L5U
- Type
- protein
- Length
- 345 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Macrophage migration inhibitory factor
- EC
- 5.3.2.1, 5.3.3.12
- UniProt
- P14174
- Ligands
- ZEC, SO4
- Pockets
- 5 · best druggability 0.83
Structure
x-ray diffraction · 3 distinct chains · 38% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Macrophage migration inhibitory factor (EC 5.3.2.1, 5.3.3.12) | protein | 116 | 38% helix, 30% strand | P14174 |
| B | Macrophage migration inhibitory factor (EC 5.3.2.1, 5.3.3.12) | protein | 115 | 38% helix, 30% strand | P14174 |
| C | Macrophage migration inhibitory factor (EC 5.3.2.1, 5.3.3.12) | protein | 114 | 39% helix, 31% strand | P14174 |
Ligands and binding sites
- ZEC · 6-hydroxy-1,3-benzothiazole-2-sulfonamide · ligand · 3 copies · chains A, C, B
- SO4 · Sulfate ion · ion · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 505 | 0.83 | 0.89 | 51 | empty |
| 2 | 98 | 0.61 | 0.87 | 13 | ZEC, SO4 |
| 3 | 86 | 0.60 | 0.87 | 12 | ZEC, SO4 |
| 4 | 79 | 0.56 | 0.86 | 12 | ZEC, SO4 |
| 5 | 120 | 0.37 | 0.73 | 18 | empty |
Interfaces
3 interfaces between chains.
- A–C · 1174 Ų buried · 19 hydrogen bonds · protein-protein
- B–C · 1164 Ų buried · 19 hydrogen bonds · protein-protein
- A–B · 1127 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 3L5U · Crystal structure of macrophage migration inhibitory factor (MIF) with benzothiazole… · 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 P14174
- Elsewhere: RCSB PDB 3L5U · PDBe 3L5U · UniProt P14174
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