MolNFT v1 · #179152 · protein

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

7JWW · Retinal dehydrogenase 1: “Crystal structure of human ALDH1A1 bound to compound (R)-28”. X-ray diffraction, 3 ligands (VMG, YB, CL), 5 pockets (best druggability 0.71). MolNFT v1 #179152 on GenesisL1: 3D structure, binding sites and…

PDB: 7JWW
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: VMG, YB, CL
Pockets: 5 · best druggability 0.71

Structure

x-ray diffraction · 1 distinct chain · 41% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Retinal dehydrogenase 1	protein	494	41% helix, 20% strand	V9HW83

Ligands and binding sites

VMG · 5-{4-[(Z)-2-hydroxyethenyl]phenyl}-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one · ligand · chains A
YB · Ytterbium (III) ion · metal · 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	324	0.71	0.83	34	VMG
2	319	0.64	0.80	38	empty
3	51	0.40	0.81	16	empty
4	84	0.39	0.77	17	empty
5	88	0.35	0.75	18	empty

Compared structures

7JWW · 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 7JWW · PDBe 7JWW · UniProt V9HW83

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