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Crystal structure of human ALDH3A1 with its isozyme selective inhibitor - N-[4-(4-methylsulfonyl-2-NITROANILINO)PHENYL]ACETAMIDE

Analyse Crystal structure of human ALDH3A1 with its isozyme selective inhibitor… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4H80
Type: protein
Length: 3,570 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Aldehyde dehydrogenase, dimeric NADP-preferring
EC: 1.2.1.5
UniProt: P30838
Ligands: 04T
Pockets: 20 · best druggability 0.85

Structure

x-ray diffraction · 2 distinct chains · 44% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, D, E, F, G	Aldehyde dehydrogenase, dimeric NADP-preferring (EC 1.2.1.5)	protein	446	44% helix, 17% strand	P30838
C, H	Aldehyde dehydrogenase, dimeric NADP-preferring (EC 1.2.1.5)	protein	447	45% helix, 17% strand	P30838

Ligands and binding sites

04T · N-(4-{[4-(methylsulfonyl)-2-nitrophenyl]amino}phenyl)acetamide · ligand · 8 copies · chains A, B, C, G, D, E, F, 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	777	0.85	0.88	103	empty
2	681	0.84	0.89	80	empty
3	1146	0.83	0.84	123	empty
4	1130	0.82	0.83	111	empty
5	1072	0.79	0.81	85	04T

Interfaces

11 interfaces between chains.

D–E · 4119 Å² buried · 72 hydrogen bonds · protein-protein
F–H · 4073 Å² buried · 76 hydrogen bonds · protein-protein
C–G · 4071 Å² buried · 71 hydrogen bonds · protein-protein
A–B · 4034 Å² buried · 71 hydrogen bonds · protein-protein
D–F · 650 Å² buried · 5 hydrogen bonds · protein-protein

Compared structures

4H80 · Crystal structure of human ALDH3A1 with its isozyme selective inhibitor… · the same entry in another collection · chain H against H, TM-score 1.00
P30838 · AlphaFold monomer V2.0 prediction for aldehyde dehydrogenase, dimeric NADP-preferring… · a predicted model of the same protein · chain A 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 P30838
Elsewhere: RCSB PDB 4H80 · PDBe 4H80 · UniProt P30838

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