MolNFT v1 · #91346 · protein
Crystal structure of wt maug in complex with pre-methylamine dehydrogenase aged 40 days
4FAN · Methylamine utilization protein maug: “Crystal structure of wt maug in complex with pre-methylamine dehydrogenase aged 40 days”. X-ray diffraction, 3 ligands (HEC, CA, NA), 20 pockets (best druggability 0.87). MolNFT v1 #91346 on…
- PDB
- 4FAN
- Type
- protein
- Length
- 1,717 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Methylamine utilization protein maug; Methylamine dehydrogenase light chain; Methylamine…
- EC
- 1.-.-.-, 1.4.9.1, 1.4.99.3
- UniProt
- Q51658, P22619, A1BB97
- Ligands
- HEC, CA, NA
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 5 distinct chains · 26% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Methylamine utilization protein maug (EC 1.-.-.-) | protein | 354 | 42% helix, 7% strand | Q51658 |
| B | Methylamine utilization protein maug (EC 1.-.-.-) | protein | 357 | 43% helix, 8% strand | Q51658 |
| C | Methylamine dehydrogenase light chain (EC 1.4.9.1) | protein | 129 | 10% helix, 31% strand | P22619 |
| D, F | Methylamine dehydrogenase heavy chain (EC 1.4.99.3) | protein | 376 | 7% helix, 47% strand | A1BB97 |
| E | Methylamine dehydrogenase light chain (EC 1.4.9.1) | protein | 125 | 10% helix, 30% strand | P22619 |
Ligands and binding sites
- HEC · Heme C · ligand · 4 copies · chains A, B
- CA · Calcium ion · metal · 2 copies · chains A, B
- NA · Sodium ion · metal · 2 copies · chains B
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 2 copies · chains D, F
- ACT · Acetate ion · additive · chains A
- EDO · 1,2-ethanediol · additive · chains B
- PGE · Triethylene glycol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 596 | 0.87 | 0.92 | 89 | HEC |
| 2 | 599 | 0.85 | 0.90 | 84 | CA, HEC |
| 3 | 232 | 0.82 | 0.94 | 37 | empty |
| 4 | 211 | 0.80 | 0.94 | 38 | empty |
| 5 | 1004 | 0.78 | 0.80 | 108 | empty |
Interfaces
11 interfaces between chains.
- C–D · 1720 Ų buried · 25 hydrogen bonds · protein-protein
- E–F · 1661 Ų buried · 32 hydrogen bonds · protein-protein
- D–E · 1349 Ų buried · 24 hydrogen bonds · protein-protein
- C–F · 1320 Ų buried · 22 hydrogen bonds · protein-protein
- A–C · 965 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 14 disulfide, 8 cofactor, 2 modified (disulfide, heme c attachment, nonstandard).
Compared structures
- 4FAN · Crystal Structure of WT MauG in Complex with Pre-Methylamine Dehydrogenase Aged 40 Days · the same entry in another collection · chain F against F, TM-score 1.00
- Q51658 · AlphaFold monomer V2.0 prediction for methylamine utilization protein maug (Q51658) · a predicted model of the same protein · chain A against A, TM-score 1.00
- P22619 · AlphaFold monomer V2.0 prediction for methylamine dehydrogenase light chain (P22619) · a predicted model of the same protein · chain E against A, TM-score 0.99
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 Q51658
- Every structure of UniProt P22619
- Every structure of UniProt A1BB97
- Elsewhere: RCSB PDB 4FAN · PDBe 4FAN · UniProt Q51658 · UniProt P22619 · UniProt A1BB97
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