MolNFT v1 · #100032 · protein

Human glucokinase in complex with a novel amino thiazole allosteric activator

4MLH: “Human glucokinase in complex with a novel amino thiazole allosteric activator”. X-ray diffraction, 2 ligands (VO2, GLC), 3 pockets (best druggability 0.63). MolNFT v1 #100032 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 4MLH
Type: protein
Length: 448 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Glucokinase
EC: 2.7.1.2
UniProt: P35557
Ligands: VO2, GLC
Pockets: 3 · best druggability 0.63

Structure

x-ray diffraction · 1 distinct chain · 42% helix, 21% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Glucokinase (EC 2.7.1.2)	protein	448	42% helix, 21% strand	P35557

Ligands and binding sites

VO2 · 3-(benzyloxy)-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)pyridin-2-amine · ligand · chains A
GLC · alpha-D-glucopyranose · sugar · chains A

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

Pockets

3 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	252	0.63	0.81	36	GLC
2	248	0.62	0.81	32	VO2
3	203	0.46	0.74	34	empty

Compared structures

4MLH · Human Glucokinase in Complex with a Novel Amino Thiazole Allosteric Activator · the same entry in another collection · chain A against A, TM-score 1.00
P35557 · AlphaFold monomer V2.0 prediction for hexokinase-4 (P35557) · a predicted model of the same protein · chain A against A, TM-score 0.97

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 P35557
Elsewhere: RCSB PDB 4MLH · PDBe 4MLH · UniProt P35557

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