MolNFT v1 · #112740 · protein

Structure ALDH7A1 complexed with NAD+

4ZUK · Alpha-aminoadipic semialdehyde dehydrogenase: “Structure ALDH7A1 complexed with NAD+”. X-ray diffraction, 1 ligand (NAD), 20 pockets (best druggability 0.87). MolNFT v1 #112740 on GenesisL1: 3D structure, binding sites and pockets…

PDB: 4ZUK
Type: protein
Length: 4,062 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Alpha-aminoadipic semialdehyde dehydrogenase
EC: 1.2.1.31, 1.2.1.3, 1.2.1.8
UniProt: P49419
Ligands: NAD
Pockets: 20 · best druggability 0.87

Structure

x-ray diffraction · 2 distinct chains · 41% helix, 21% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D, E, F, H	Alpha-aminoadipic semialdehyde dehydrogenase (EC 1.2.1.31, 1.2.1.3, 1.2.1.8)	protein	509	41% helix, 21% strand	P49419
G	Alpha-aminoadipic semialdehyde dehydrogenase (EC 1.2.1.31, 1.2.1.3, 1.2.1.8)	protein	499	42% helix, 22% strand	P49419

Ligands and binding sites

NAD · Nicotinamide-adenine-dinucleotide · ligand · 8 copies · chains A, B, C, D, E, F, G, H
PG4 · Tetraethylene glycol · additive · 8 copies · chains A, B, C, D, E, F, G, H

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	1096	0.87	0.88	84	PG4
2	1164	0.86	0.87	88	PG4
3	1143	0.86	0.87	89	PG4
4	1195	0.86	0.87	91	PG4
5	1193	0.86	0.87	67	empty

Interfaces

16 interfaces between chains.

A–B · 3793 Å² buried · 58 hydrogen bonds · protein-protein
C–D · 3776 Å² buried · 56 hydrogen bonds · protein-protein
E–F · 3764 Å² buried · 59 hydrogen bonds · protein-protein
G–H · 3377 Å² buried · 58 hydrogen bonds · protein-protein
E–G · 968 Å² buried · 3 hydrogen bonds · protein-protein

Compared structures

4ZUK · Structure ALDH7A1 complexed with NAD+ · the same entry in another collection · chain H against H, TM-score 1.00
P49419 · AlphaFold monomer V2.0 prediction for alpha-aminoadipic semialdehyde dehydrogenase… · a predicted model of the same protein · chain D 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 P49419
Elsewhere: RCSB PDB 4ZUK · PDBe 4ZUK · UniProt P49419

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