MolNFT v1 · #4878 · protein
Methylmalonyl-CoA mutase H244A mutant
1E1C · Methylmalonyl-CoA mutase alpha chain: “Methylmalonyl-CoA mutase H244A mutant”. X-ray diffraction, 2 ligands (B12, DCA), 20 pockets (best druggability 0.90). MolNFT v1 #4878 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 1E1C
- Type
- protein
- Length
- 2,692 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Methylmalonyl-CoA mutase alpha chain; Methylmalonyl-CoA mutase beta chain
- EC
- 5.4.99.2
- UniProt
- P11653, P11652
- Ligands
- B12, DCA
- Pockets
- 20 · best druggability 0.90
Structure
x-ray diffraction · 2 distinct chains · 49% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Methylmalonyl-CoA mutase alpha chain (EC 5.4.99.2) | protein | 727 | 51% helix, 10% strand | P11653 |
| B, D | Methylmalonyl-CoA mutase beta chain (EC 5.4.99.2) | protein | 619 | 47% helix, 12% strand | P11652 |
Ligands and binding sites
- B12 · Cobalamin · ligand · 2 copies · chains A, C
- DCA · Desulfo-coenzyme A · ligand · 2 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 891 | 0.90 | 0.93 | 130 | B12 |
| 2 | 866 | 0.90 | 0.93 | 125 | B12 |
| 3 | 1023 | 0.75 | 0.78 | 94 | empty |
| 4 | 194 | 0.70 | 0.87 | 43 | empty |
| 5 | 246 | 0.70 | 0.86 | 30 | empty |
Interfaces
4 interfaces between chains.
- A–B · 5351 Ų buried · 75 hydrogen bonds · protein-protein
- C–D · 5322 Ų buried · 75 hydrogen bonds · protein-protein
- A–C · 111 Ų buried · 1 hydrogen bond · protein-protein
- B–C · 34 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 1E1C · METHYLMALONYL-COA MUTASE H244A Mutant · the same entry in another collection · chain A against A, TM-score 1.00
- P11652 · AlphaFold monomer V2.0 prediction for methylmalonyl-CoA mutase small subunit (P11652) · a predicted model of the same protein · chain B against A, TM-score 1.00
- P11653 · AlphaFold monomer V2.0 prediction for methylmalonyl-CoA mutase large subunit (P11653) · a predicted model of the same protein · 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 P11653
- Every structure of UniProt P11652
- Elsewhere: RCSB PDB 1E1C · PDBe 1E1C · UniProt P11653 · UniProt P11652
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