MolNFT v1 · #47100 · protein
Crystal structure of mif bound to a novel inhibitor, oxim-11
2OOH · Macrophage migration inhibitory factor: “Crystal structure of mif bound to a novel inhibitor, oxim-11”. X-ray diffraction, 2 ligands (OX3, SO4), 5 pockets (best druggability 0.83). MolNFT v1 #47100 on GenesisL1: 3D structure…
- PDB
- 2OOH
- Type
- protein
- Length
- 342 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
- UniProt
- P14174
- Ligands
- OX3, SO4
- Pockets
- 5 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Macrophage migration inhibitory factor (EC 5.3.2.1) | protein | 114 | 39% helix, 31% strand | P14174 |
Ligands and binding sites
- OX3 · 4-hydroxybenzaldehyde O-(cyclohexylcarbonyl)oxime · ligand · 2 copies · chains B, C, A
- SO4 · Sulfate ion · ion · 8 copies · chains A, C, B
- GOL · Glycerol · additive · 2 copies · chains B, C, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 437 | 0.83 | 0.90 | 46 | SO4 |
| 2 | 64 | 0.56 | 0.88 | 12 | OX3, GOL |
| 3 | 63 | 0.50 | 0.85 | 13 | OX3, GOL |
| 4 | 87 | 0.47 | 0.81 | 16 | empty |
| 5 | 120 | 0.37 | 0.73 | 18 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1188 Ų buried · 18 hydrogen bonds · protein-protein
- A–C · 1157 Ų buried · 18 hydrogen bonds · protein-protein
- B–C · 1152 Ų buried · 17 hydrogen bonds · protein-protein
Compared structures
- 2OOH · Crystal Structure of MIF bound to a Novel Inhibitor, OXIM-11 · 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 2OOH · PDBe 2OOH · UniProt P14174
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