Research workbench
Ancylostoma ceylanicum mif in complex with furosemide
Analyse Ancylostoma ceylanicum mif in complex with furosemide in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3RF4
- Type
- protein
- Length
- 348 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Macrophage migration inhibitory factor
- UniProt
- A4GRE3
- Ligands
- FUN, ZN
- Pockets
- 6 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Macrophage migration inhibitory factor | protein | 116 | 38% helix, 30% strand | A4GRE3 |
Ligands and binding sites
- FUN · 5-(aminosulfonyl)-4-chloro-2-[(2-furylmethyl) amino]benzoic acid · ligand · 3 copies · chains A, C, B
- ZN · Zinc ion · metal · 6 copies · chains A, C, B
- ACT · Acetate ion · additive · 7 copies · chains A, C, B
- IMD · Imidazole · additive · 5 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 114 | 0.77 | 0.96 | 22 | empty |
| 2 | 90 | 0.55 | 0.85 | 18 | FUN |
| 3 | 87 | 0.53 | 0.84 | 19 | FUN |
| 4 | 176 | 0.49 | 0.76 | 18 | empty |
| 5 | 87 | 0.48 | 0.81 | 20 | FUN |
Interfaces
3 interfaces between chains.
- A–C · 1235 Ų buried · 25 hydrogen bonds · protein-protein
- A–B · 1219 Ų buried · 27 hydrogen bonds · protein-protein
- B–C · 1212 Ų buried · 24 hydrogen bonds · protein-protein
Compared structures
- 3RF4 · Ancylostoma ceylanicum mif in complex with furosemide · 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 A4GRE3
- Elsewhere: RCSB PDB 3RF4 · PDBe 3RF4 · UniProt A4GRE3
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