MolNFT v1 · #71384 · protein
Crystal structure of thiamine-monophosphate kinase (MFLA_0573) from methylobacillus flagellatus kt at 1.91 a resolution
3MCQ: “Crystal structure of thiamine-monophosphate kinase (MFLA_0573) from methylobacillus flagellatus kt at 1.91 a…”. X-ray diffraction, 1 ligand (NA), 2 pockets (best druggability 0.65). MolNFT v1 #71384 on GenesisL1: 3D structure…
- PDB
- 3MCQ
- Type
- protein
- Length
- 302 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thiamine-monophosphate kinase
- EC
- 2.7.4.16
- UniProt
- Q1H3U4
- Ligands
- NA
- Pockets
- 2 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thiamine-monophosphate kinase (EC 2.7.4.16) | protein | 302 | 36% helix, 25% strand | Q1H3U4 |
Ligands and binding sites
- NA · Sodium ion · metal · 2 copies · chains A
- PEG · Di(hydroxyethyl)ether · additive · 4 copies · chains A
- PGE · Triethylene glycol · additive · 2 copies · chains A
- PG4 · Tetraethylene glycol · additive · chains A
- 1PE · Pentaethylene glycol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 410 | 0.65 | 0.78 | 39 | NA, PG4 |
| 2 | 92 | 0.38 | 0.76 | 19 | empty |
Modifications
Observed in the structure: 7 modified (engineered).
Compared structures
- 3MCQ · Crystal structure of Thiamine-monophosphate kinase (Mfla_0573) from METHYLOBACILLUS… · 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 Q1H3U4
- Elsewhere: RCSB PDB 3MCQ · PDBe 3MCQ · UniProt Q1H3U4
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