MolNFT v1 · #161270 · protein

Structure of human galactokinase 1 bound with 5-chloro-N-isobutyl-2- methoxybenzamide

6Q91: “Structure of human galactokinase 1 bound with 5-chloro-N-isobutyl-2- methoxybenzamide”. X-ray diffraction, 3 ligands (HR8, HFK, GAL), 16 pockets (best druggability 0.83). MolNFT v1 #161270 on GenesisL1: 3D structure, binding sites…

PDB: 6Q91
Type: protein
Length: 1,536 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Galactokinase
EC: 2.7.1.6
UniProt: P51570
Ligands: HR8, HFK, GAL
Pockets: 16 · best druggability 0.83

Structure

x-ray diffraction · 2 distinct chains · 42% helix, 24% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C	Galactokinase (EC 2.7.1.6)	protein	392	43% helix, 24% strand	P51570
D	Galactokinase (EC 2.7.1.6)	protein	360	41% helix, 24% strand	P51570

Ligands and binding sites

HR8 · 5-chloranyl-2-methoxy-~{N}-(2-methylpropyl)benzamide · ligand · 4 copies · chains A, B, C, D
HFK · 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one · ligand · 3 copies · chains A, B, C
GAL · beta-D-galactopyranose · sugar · 3 copies · chains A, B, C

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

Pockets

16 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	925	0.83	0.85	73	empty
2	1138	0.78	0.80	111	GAL, HFK
3	376	0.76	0.86	56	GAL, HFK
4	368	0.75	0.86	52	GAL, HFK
5	170	0.64	0.85	29	HR8

Interfaces

3 interfaces between chains.

B–C · 1042 Å² buried · 16 hydrogen bonds · protein-protein
A–B · 416 Å² buried · 6 hydrogen bonds · protein-protein
A–D · 258 Å² buried · 2 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 1 disulfide (disulfide).

Compared structures

6Q91 · Structure of human galactokinase 1 bound with 5-Chloro-N-isobutyl-2-methoxybenzamide · the same entry in another collection · chain D against D, TM-score 1.00
P51570 · AlphaFold monomer V2.0 prediction for galactokinase (P51570) · 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 P51570
Elsewhere: RCSB PDB 6Q91 · PDBe 6Q91 · UniProt P51570

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.