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Crystal structure of lactaldehyde reductase

Analyse Crystal structure of lactaldehyde reductase in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 1RRM
Type: protein
Length: 769 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Lactaldehyde reductase
EC: 1.1.1.77
UniProt: P0A9S1
Ligands: APR, ZN, FE2
Pockets: 5 · best druggability 0.77

Structure

x-ray diffraction · 2 distinct chains · 58% helix, 13% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Lactaldehyde reductase (EC 1.1.1.77)	protein	385	58% helix, 13% strand	P0A9S1
B	Lactaldehyde reductase (EC 1.1.1.77)	protein	384	59% helix, 13% strand	P0A9S1

Ligands and binding sites

APR · Adenosine-5-diphosphoribose · ligand · 2 copies · chains A, B
ZN · Zinc ion · metal · 2 copies · chains A, B
FE2 · Fe (II) ion · metal · 2 copies · chains A, B
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

5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1089	0.77	0.79	136	FE2, APR, PGO
2	381	0.73	0.84	49	APR, PGO
3	128	0.47	0.78	26	empty
4	102	0.41	0.76	25	empty
5	70	0.37	0.78	15	empty

Interfaces

1 interface between chains.

A–B · 1179 Å² buried · 14 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 24 modified (engineered).

Compared structures

1RRM · Crystal Structure of Lactaldehyde reductase · the same entry in another collection · chain A against A, TM-score 1.00
P0A9S1 · AlphaFold monomer V2.0 prediction for lactaldehyde reductase (P0A9S1) · a predicted model of the same protein · chain B against A, TM-score 0.99

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 P0A9S1
Elsewhere: RCSB PDB 1RRM · PDBe 1RRM · UniProt P0A9S1

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