MolNFT v1 · #83606 · protein
Allyl isothiocyanate inhibitor complexed with macrophage migration inhibitory factor
3WNS: “Allyl isothiocyanate inhibitor complexed with macrophage migration inhibitory factor”. X-ray diffraction, 3 ligands (9AI, SO4, CL), 5 pockets (best druggability 0.84). MolNFT v1 #83606 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3WNS
- 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, 5.3.3.12
- UniProt
- P14174
- Ligands
- 9AI, SO4, CL
- 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 (EC 5.3.2.1, 5.3.3.12) | protein | 114 | 39% helix, 31% strand | P14174 |
Ligands and binding sites
- 9AI · N-prop-2-en-1-ylthioformamide · ligand · 3 copies · chains A, C, B
- SO4 · Sulfate ion · ion · 6 copies · chains A, B, C
- CL · Chloride ion · ion · chains A
- GOL · Glycerol · additive · 3 copies · chains A, B, C
- IPA · Isopropyl alcohol · additive · chains 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 455 | 0.84 | 0.91 | 50 | empty |
| 2 | 63 | 0.53 | 0.86 | 13 | 9AI |
| 3 | 52 | 0.50 | 0.86 | 12 | 9AI |
| 4 | 63 | 0.47 | 0.84 | 14 | 9AI |
| 5 | 156 | 0.44 | 0.75 | 18 | CL |
Interfaces
3 interfaces between chains.
- A–B · 1174 Ų buried · 16 hydrogen bonds · protein-protein
- B–C · 1164 Ų buried · 17 hydrogen bonds · protein-protein
- A–C · 1150 Ų buried · 17 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 covalent (covalent ligand).
Compared structures
- 3WNS · Allyl isothiocyanate inhibitor complexed with Macrophage Migration Inhibitory Factor · the same entry in another collection · chain B against B, 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 3WNS · PDBe 3WNS · UniProt P14174
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