MolNFT v1 · #121678 · protein

1,2-propanediol dehydration in roseburia inulinivorans; structural basis for substrate and enantiomer selectivity

5I2G · Diol dehydratase: “1,2-propanediol dehydration in roseburia inulinivorans; structural basis for substrate and enantiomer…”. X-ray diffraction, 12 pockets (best druggability 0.76). MolNFT v1 #121678 on GenesisL1: 3D structure…

PDB: 5I2G
Type: protein
Length: 1,592 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Diol dehydratase
UniProt: Q1A666
Pockets: 12 · best druggability 0.76

Structure

x-ray diffraction · 2 distinct chains · 52% helix, 10% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Diol dehydratase	protein	796	53% helix, 10% strand	Q1A666
B	Diol dehydratase	protein	796	51% helix, 10% strand	Q1A666

Ligands and binding sites

PGO · S-1,2-propanediol · additive · 2 copies · chains A, B

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

Pockets

12 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	192	0.76	0.91	35	empty
2	192	0.55	0.80	25	empty
3	139	0.55	0.81	30	empty
4	185	0.54	0.79	26	empty
5	147	0.52	0.80	29	empty

Interfaces

1 interface between chains.

A–B · 674 Å² buried · 10 hydrogen bonds · protein-protein

Compared structures

5I2G · 1,2-propanediol Dehydration in Roseburia inulinivorans; Structural Basis for Substrate… · 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 Q1A666
Elsewhere: RCSB PDB 5I2G · PDBe 5I2G · UniProt Q1A666

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