Research workbench
(6-ISOTHIOCYANATOHEXYL)BENZENE inhibitor complexed with macrophage migration inhibitory factor
Analyse (6-ISOTHIOCYANATOHEXYL)BENZENE inhibitor complexed with macrophage migration… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4OYQ
- 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
- 1X2, SO4
- Pockets
- 3 · best druggability 0.81
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
- 1X2 · 6-isothiocyanatohexylbenzene · ligand · 3 copies · chains A, B, C
- SO4 · Sulfate ion · ion · 4 copies · chains A, B, C
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 643 | 0.81 | 0.86 | 66 | empty |
| 2 | 64 | 0.52 | 0.86 | 13 | 1X2 |
| 3 | 51 | 0.40 | 0.81 | 12 | 1X2 |
Interfaces
3 interfaces between chains.
- B–C · 1153 Ų buried · 18 hydrogen bonds · protein-protein
- A–C · 1143 Ų buried · 18 hydrogen bonds · protein-protein
- A–B · 1127 Ų buried · 16 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 covalent (covalent ligand).
Compared structures
- 4OYQ · (6-isothiocyanatohexyl)benzene inhibitor complexed with Macrophage Migration Inhibitory… · 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 4OYQ · PDBe 4OYQ · UniProt P14174
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