MolNFT v1 · #151632 · protein
X-ray structure of the tryptophan lyase nosl in complex with bound tryptamin
6HTM · 3-methyl-2-indolic acid synthase: “X-ray structure of the tryptophan lyase nosl in complex with bound tryptamin”. X-ray diffraction, 7 ligands (TSS, SF4, MET), 5 pockets (best druggability 0.85). MolNFT v1 #151632 on GenesisL1: 3D…
- PDB
- 6HTM
- Type
- protein
- Length
- 768 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-methyl-2-indolic acid synthase
- UniProt
- C6FX51
- Ligands
- TSS, SF4, MET, 5AD, ZN, BR, CL
- Pockets
- 5 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-methyl-2-indolic acid synthase | protein | 384 | 41% helix, 13% strand | C6FX51 |
| B | 3-methyl-2-indolic acid synthase | protein | 384 | 40% helix, 12% strand | C6FX51 |
Ligands and binding sites
- TSS · 2-(1H-indol-3-yl)ethanamine · ligand · 2 copies · chains A, B
- SF4 · Iron/sulfur cluster · ligand · 2 copies · chains A, B
- MET · Methionine · ligand · 2 copies · chains A, B
- 5AD · 5'-deoxyadenosine · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · chains B
- BR · Bromide ion · ion · 6 copies · chains A, B
- CL · Chloride ion · ion · 5 copies · chains A, B
- GOL · Glycerol · additive · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 283 | 0.85 | 0.96 | 49 | SF4, TSS, MET, 5AD, CL |
| 2 | 279 | 0.85 | 0.96 | 52 | TSS, SF4, MET, 5AD, CL |
| 3 | 215 | 0.55 | 0.79 | 32 | empty |
| 4 | 113 | 0.45 | 0.79 | 21 | empty |
| 5 | 70 | 0.45 | 0.82 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 650 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 6HTM · X-ray structure of the tryptophan lyase NosL in complex with bound tryptamin · 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 C6FX51
- Elsewhere: RCSB PDB 6HTM · PDBe 6HTM · UniProt C6FX51
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