MolNFT v1 · #185886 · protein

Crystal structure of the ALDH1A3-NAD+ complex

7QK8 · Aldehyde dehydrogenase family 1 member A3: “Crystal structure of the ALDH1A3-NAD+ complex”. X-ray diffraction, 2 ligands (NAD, SO4), 8 pockets (best druggability 0.84). MolNFT v1 #185886 on GenesisL1: 3D structure, binding sites and…

PDB: 7QK8
Type: protein
Length: 978 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Aldehyde dehydrogenase family 1 member A3
EC: 1.2.1.5
UniProt: P47895
Ligands: NAD, SO4
Pockets: 8 · best druggability 0.84

Structure

x-ray diffraction · 1 distinct chain · 42% helix, 22% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Aldehyde dehydrogenase family 1 member A3 (EC 1.2.1.5)	protein	489	42% helix, 22% strand	P47895

Ligands and binding sites

NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
SO4 · Sulfate ion · ion · chains A, B
GOL · Glycerol · additive · 9 copies · chains A, B
PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A, B
P4C · O-acetaldehydyl-hexaethylene glycol · additive · 2 copies · chains A, B

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

Pockets

8 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	713	0.84	0.88	47	GOL
2	726	0.73	0.79	91	NAD, PEG, P4C
3	624	0.71	0.79	80	NAD, PEG, P4C
4	441	0.65	0.78	49	GOL
5	272	0.61	0.80	36	empty

Interfaces

1 interface between chains.

A–B · 2713 Å² buried · 57 hydrogen bonds · protein-protein

Compared structures

7QK8 · Crystal structure of the ALDH1A3-NAD+ complex · the same entry in another collection · chain A against A, TM-score 1.00
P47895 · AlphaFold monomer V2.0 prediction for aldehyde dehydrogenase family 1 member A3 (P47895) · a predicted model of the same protein · chain A 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 P47895
Elsewhere: RCSB PDB 7QK8 · PDBe 7QK8 · UniProt P47895

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