MolNFT v1 · #72422 · protein

T244A mutant of human mitochondrial aldehyde dehydrogenase, apo form

3N81 · Aldehyde dehydrogenase, mitochondrial: “T244A mutant of human mitochondrial aldehyde dehydrogenase, apo form”. X-ray diffraction, 2 ligands (GAI, NA), 20 pockets (best druggability 0.90). MolNFT v1 #72422 on GenesisL1: 3D structure…

PDB: 3N81
Type: protein
Length: 3,951 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Aldehyde dehydrogenase, mitochondrial
EC: 1.2.1.3
UniProt: P05091
Ligands: GAI, NA
Pockets: 20 · best druggability 0.90

Structure

x-ray diffraction · 2 distinct chains · 40% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D, E, F, H	Aldehyde dehydrogenase, mitochondrial (EC 1.2.1.3)	protein	494	40% helix, 23% strand	P05091
G	Aldehyde dehydrogenase, mitochondrial (EC 1.2.1.3)	protein	493	41% helix, 23% strand	P05091

Ligands and binding sites

GAI · Guanidine · ligand · 21 copies · chains A, B, C, D, E, F, G, H
NA · Sodium ion · metal · 8 copies · chains A, B, C, D, E, F, G, H
EDO · 1,2-ethanediol · additive · 27 copies · chains A, B, D, C, E, F, H, G

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

Pockets

20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	921	0.90	0.92	72	empty
2	882	0.90	0.93	72	empty
3	484	0.85	0.92	47	empty
4	444	0.85	0.93	40	empty
5	190	0.83	0.97	36	EDO

Interfaces

13 interfaces between chains.

G–H · 2854 Å² buried · 49 hydrogen bonds · protein-protein
E–F · 2850 Å² buried · 52 hydrogen bonds · protein-protein
A–B · 2848 Å² buried · 51 hydrogen bonds · protein-protein
C–D · 2816 Å² buried · 46 hydrogen bonds · protein-protein
A–D · 1605 Å² buried · 30 hydrogen bonds · protein-protein

Compared structures

3N81 · T244A mutant of Human mitochondrial aldehyde dehydrogenase, apo form · the same entry in another collection · chain H against H, TM-score 1.00
P05091 · AlphaFold monomer V2.0 prediction for aldehyde dehydrogenase, mitochondrial (P05091) · a predicted model of the same protein · chain F 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 P05091
Elsewhere: RCSB PDB 3N81 · PDBe 3N81 · UniProt P05091

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.