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Crystal structure of human ALDH1A1 bound to compound (R)-28

Analyse Crystal structure of human ALDH1A1 bound to compound (R)-28 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 7JWS
Type: protein
Length: 494 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Retinal dehydrogenase 1
UniProt: V9HW83
Ligands: VLY, YB, CL
Pockets: 5 · best druggability 0.70

Structure

x-ray diffraction · 1 distinct chain · 41% helix, 21% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Retinal dehydrogenase 1	protein	494	41% helix, 21% strand	V9HW83

Ligands and binding sites

VLY · 1-methyl-5-phenyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one · ligand · chains A
YB · Ytterbium (III) ion · metal · 2 copies · chains A
CL · Chloride ion · ion · chains A

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

Pockets

5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	295	0.70	0.84	33	VLY
2	333	0.64	0.79	44	empty
3	77	0.40	0.78	23	empty
4	86	0.40	0.77	17	empty
5	85	0.34	0.75	20	empty

Compared structures

7JWS · Crystal structure of human ALDH1A1 bound to compound (R)-28 · the same entry in another collection · 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 V9HW83
Elsewhere: RCSB PDB 7JWS · PDBe 7JWS · UniProt V9HW83

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