MolNFT v1 · #187406 · protein
M. tb egtd in complex with HD2
7SCF · Histidine N-alpha-methyltransferase: “M. tb egtd in complex with HD2”. X-ray diffraction, 2 ligands (8YI, PO4), 4 pockets (best druggability 0.77). MolNFT v1 #187406 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7SCF
- Type
- protein
- Length
- 642 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Histidine N-alpha-methyltransferase
- EC
- 2.1.1.44
- UniProt
- A0A045KE74
- Ligands
- 8YI, PO4
- Pockets
- 4 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Histidine N-alpha-methyltransferase (EC 2.1.1.44) | protein | 321 | 42% helix, 27% strand | A0A045KE74 |
Ligands and binding sites
- 8YI · (2S)-3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoic acid · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 11 copies · chains A, B
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 971 | 0.77 | 0.79 | 99 | 8YI, PEG |
| 2 | 826 | 0.76 | 0.80 | 87 | 8YI, PEG |
| 3 | 83 | 0.33 | 0.74 | 11 | empty |
| 4 | 62 | 0.31 | 0.75 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 99 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 7SCF · M. tb EgtD in complex with HD2 · 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 A0A045KE74
- Elsewhere: RCSB PDB 7SCF · PDBe 7SCF · UniProt A0A045KE74
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