MolNFT v1 · #95512 · protein

Human glucokinase in complex with novel activator (2S)-3-cyclohexyl-2- [4-(methylsulfonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl) propanamide

4ISG: “Human glucokinase in complex with novel activator (2S)-3-cyclohexyl-2…”. X-ray diffraction, 3 ligands (1FY, GLC, IOD), 4 pockets (best druggability 0.69). MolNFT v1 #95512 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 4ISG
Type: protein
Length: 418 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: 1FY, GLC, IOD
Pockets: 4 · best druggability 0.69

Structure

x-ray diffraction · 1 distinct chain · 50% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Glucokinase (EC 2.7.1.2)	protein	418	50% helix, 17% strand	P35557

Ligands and binding sites

1FY · (2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide · ligand · chains A
GLC · alpha-D-glucopyranose · sugar · chains A
IOD · Iodide ion · ion · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	238	0.69	0.85	25	1FY
2	148	0.47	0.77	30	empty
3	66	0.33	0.75	23	IOD
4	68	0.31	0.75	12	empty

Compared structures

4ISG · Human glucokinase in complex with novel 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 0.85

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 4ISG · PDBe 4ISG · UniProt P35557

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