MolNFT v1 · #182184 · protein

Crystal structure analysis of ALDH1B1

7MJD · Aldehyde dehydrogenase X, mitochondrial: “Crystal structure analysis of ALDH1B1”. X-ray diffraction, 3 ligands (NAD, ZGG, NA), 10 pockets (best druggability 0.85). MolNFT v1 #182184 on GenesisL1: 3D structure, binding sites and…

PDB: 7MJD
Type: protein
Length: 986 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Aldehyde dehydrogenase X, mitochondrial
EC: 1.2.1.3
UniProt: P30837
Ligands: NAD, ZGG, NA
Pockets: 10 · best druggability 0.85

Structure

x-ray diffraction · 1 distinct chain · 41% helix, 22% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Aldehyde dehydrogenase X, mitochondrial (EC 1.2.1.3)	protein	493	41% helix, 22% strand	P30837

Ligands and binding sites

NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
ZGG · 8-(2-methoxyphenyl)-10-(4-phenylphenyl)-1$l^{4},8-diazabicyclo[5.3.0]deca-1(7),9-diene · ligand · 2 copies · chains A, B
NA · Sodium ion · metal · 2 copies · chains A, B
1PE · Pentaethylene glycol · additive · 18 copies · chains A, B
GOL · Glycerol · additive · 2 copies · chains A, B

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

Pockets

10 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	576	0.85	0.90	41	empty
2	288	0.65	0.81	34	ZGG
3	273	0.65	0.81	35	ZGG
4	356	0.64	0.79	44	NAD
5	272	0.64	0.81	35	1PE

Interfaces

1 interface between chains.

A–B · 2802 Å² buried · 51 hydrogen bonds · protein-protein

Compared structures

7MJD · Crystal Structure Analysis of ALDH1B1 · the same entry in another collection · chain A against A, TM-score 1.00
P30837 · AlphaFold monomer V2.0 prediction for aldehyde dehydrogenase X, mitochondrial (P30837) · 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 P30837
Elsewhere: RCSB PDB 7MJD · PDBe 7MJD · UniProt P30837

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