MolNFT v1 · #121116 · protein

Linalool DEHYDRATASE/ISOMERASE: ldi-apo

5HLR: “Linalool DEHYDRATASE/ISOMERASE: ldi-apo”. X-ray diffraction, 11 pockets (best druggability 0.70). MolNFT v1 #121116 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5HLR
Type: protein
Length: 1,828 residues
Chains: 5
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Linalool DEHYDRATASE/ISOMERASE
EC: 4.2.1.127, 5.4.4.4
UniProt: E1XUJ2
Pockets: 11 · best druggability 0.70

Structure

x-ray diffraction · 2 distinct chains · 56% helix, 8% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, E	Linalool DEHYDRATASE/ISOMERASE (EC 4.2.1.127, 5.4.4.4)	protein	366	56% helix, 7% strand	E1XUJ2
C, D	Linalool DEHYDRATASE/ISOMERASE (EC 4.2.1.127, 5.4.4.4)	protein	365	56% helix, 8% strand	E1XUJ2

Ligands and binding sites

PG0 · 2-(2-methoxyethoxy)ethanol · additive · 5 copies · chains A, B, E, C, D

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

Pockets

11 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	150	0.70	0.89	25	PG0
2	161	0.66	0.86	25	PG0
3	135	0.66	0.87	24	PG0
4	151	0.65	0.86	27	PG0
5	152	0.65	0.86	24	PG0

Interfaces

5 interfaces between chains.

B–E · 1231 Å² buried · 16 hydrogen bonds · protein-protein
A–B · 1223 Å² buried · 14 hydrogen bonds · protein-protein
C–E · 1196 Å² buried · 12 hydrogen bonds · protein-protein
A–D · 1191 Å² buried · 11 hydrogen bonds · protein-protein
C–D · 1173 Å² buried · 11 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 5 disulfide (disulfide).

Compared structures

5HLR · Linalool dehydratase/isomerase: Ldi-apo · the same entry in another collection · chain B against B, TM-score 1.00
E1XUJ2 · AlphaFold monomer V2.0 prediction for linalool DEHYDRATASE/ISOMERASE (E1XUJ2) · 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 E1XUJ2
Elsewhere: RCSB PDB 5HLR · PDBe 5HLR · UniProt E1XUJ2

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