MolNFT v1 · #122320 · protein

Tobacco 5-epi-aristolochene synthase with bis-tris buffer molecule

5ILJ: “Tobacco 5-epi-aristolochene synthase with bis-tris buffer molecule”. X-ray diffraction, 8 pockets (best druggability 0.81). MolNFT v1 #122320 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5ILJ
Type: protein
Length: 536 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 5-epi-aristolochene synthase
EC: 4.2.3.61
UniProt: Q40577
Pockets: 8 · best druggability 0.81

Structure

x-ray diffraction · 1 distinct chain · 71% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	5-epi-aristolochene synthase (EC 4.2.3.61)	protein	536	71% helix, 0% strand	Q40577

Ligands and binding sites

BTB · 2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol · additive · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	523	0.81	0.87	51	empty
2	516	0.81	0.87	60	BTB
3	359	0.60	0.77	33	empty
4	205	0.56	0.79	24	empty
5	86	0.47	0.81	15	empty

Compared structures

5ILJ · Tobacco 5-epi-aristolochene synthase with BIS-TRIS buffer molecule · the same entry in another collection · chain A against A, TM-score 1.00
Q40577 · AlphaFold monomer V2.0 prediction for 5-epi-aristolochene synthase (Q40577) · 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 Q40577
Elsewhere: RCSB PDB 5ILJ · PDBe 5ILJ · UniProt Q40577

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