Research workbench
Crystal structure of macrophage migration inhibitory factor complexed with (S,R)-3-(4-hydroxyphenyl)-4,5-dihydro-5- isoxazole-acetic acid methyl ester (iso-1)
Analyse Crystal structure of macrophage migration inhibitory factor complexed with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1LJT
- Type
- protein
- Length
- 342 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Macrophage migration inhibitory factor
- UniProt
- P14174
- Ligands
- HDI
- Pockets
- 5 · best druggability 0.84
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 | protein | 114 | 39% helix, 31% strand | P14174 |
Ligands and binding sites
- HDI · 3-(4-hydroxyphenyl)-4,5-dihydro-5-isoxazole-acetic acid methyl ester · ligand · 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 | 498 | 0.84 | 0.90 | 52 | empty |
| 2 | 63 | 0.57 | 0.88 | 12 | HDI |
| 3 | 61 | 0.56 | 0.88 | 13 | HDI |
| 4 | 60 | 0.52 | 0.86 | 12 | HDI |
| 5 | 120 | 0.36 | 0.73 | 18 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1160 Ų buried · 17 hydrogen bonds · protein-protein
- B–C · 1159 Ų buried · 17 hydrogen bonds · protein-protein
- A–C · 1157 Ų buried · 18 hydrogen bonds · protein-protein
Compared structures
- 1LJT · Crystal Structure of Macrophage Migration Inhibitory Factor complexed with… · 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 1LJT · PDBe 1LJT · UniProt P14174
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