MolNFT v1 · #185887 · protein

Crystal structure of the ALDH1A3-ATP complex

7QK9 · Aldehyde dehydrogenase family 1 member A3: “Crystal structure of the ALDH1A3-ATP complex”. X-ray diffraction, 2 ligands (ATP, SO4), 7 pockets (best druggability 0.83). MolNFT v1 #185887 on GenesisL1: 3D structure, binding sites and…

PDB: 7QK9
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: 1.2.1.36
UniProt: P47895
Ligands: ATP, SO4
Pockets: 7 · best druggability 0.83

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 1.2.1.36)	protein	489	42% helix, 22% strand	P47895

Ligands and binding sites

ATP · Adenosine-5'-triphosphate · ligand · 2 copies · chains A, B
SO4 · Sulfate ion · ion · chains A, B
PEG · Di(hydroxyethyl)ether · additive · 4 copies · chains A, B
GOL · Glycerol · additive · 3 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

7 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	702	0.83	0.87	48	GOL, PEG
2	741	0.74	0.79	86	ATP, PEG, P4C
3	629	0.73	0.80	81	ATP, PEG, P4C
4	429	0.65	0.78	49	empty
5	447	0.65	0.78	53	SO4

Interfaces

1 interface between chains.

A–B · 2699 Å² buried · 62 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 covalent (additive adduct).

Compared structures

7QK9 · Crystal structure of the ALDH1A3-ATP 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 7QK9 · PDBe 7QK9 · UniProt P47895

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