MolNFT v1 · #77866 · protein
Crystal structure of fumarate hydratase fum from mycobacterium abscessus with malate bound
3RRP · Probable fumarate hydratase fum: “Crystal structure of fumarate hydratase fum from mycobacterium abscessus with malate bound”. X-ray diffraction, 1 ligand (LMR), 8 pockets (best druggability 0.66). MolNFT v1 #77866 on GenesisL1: 3D…
- PDB
- 3RRP
- Type
- protein
- Length
- 925 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Probable fumarate hydratase fum
- UniProt
- B1MKP6
- Ligands
- LMR
- Pockets
- 8 · best druggability 0.66
Structure
x-ray diffraction · 2 distinct chains · 60% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Probable fumarate hydratase fum | protein | 465 | 59% helix, 8% strand | B1MKP6 |
| B | Probable fumarate hydratase fum | protein | 460 | 62% helix, 8% strand | B1MKP6 |
Ligands and binding sites
- LMR · (2S)-2-hydroxybutanedioic acid · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 418 | 0.66 | 0.79 | 48 | LMR |
| 2 | 440 | 0.65 | 0.78 | 51 | LMR |
| 3 | 292 | 0.62 | 0.79 | 35 | empty |
| 4 | 107 | 0.42 | 0.77 | 27 | empty |
| 5 | 64 | 0.40 | 0.80 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 2785 Ų buried · 43 hydrogen bonds · protein-protein
Compared structures
- 3RRP · Crystal structure of fumarate hydratase Fum from Mycobacterium abscessus with malate bound · 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 B1MKP6
- Elsewhere: RCSB PDB 3RRP · PDBe 3RRP · UniProt B1MKP6
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