MolNFT v1 · #114502 · protein

Crystal structure of trypanosoma cruzi glucokinase in complex with inhibitor cbz-glcn

5BRE · Glucokinase 1, putative: “Crystal structure of trypanosoma cruzi glucokinase in complex with inhibitor cbz-glcn”. X-ray diffraction, 1 ligand (4UZ), 8 pockets (best druggability 0.74). MolNFT v1 #114502 on GenesisL1: 3D structure…

PDB: 5BRE
Type: protein
Length: 734 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Glucokinase 1, putative
EC: 2.7.1.2
UniProt: Q4E4E1
Ligands: 4UZ
Pockets: 8 · best druggability 0.74

Structure

x-ray diffraction · 1 distinct chain · 42% helix, 24% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Glucokinase 1, putative (EC 2.7.1.2)	protein	367	42% helix, 24% strand	Q4E4E1

Ligands and binding sites

4UZ · 2-{[(benzyloxy)carbonyl]amino}-2-deoxy-beta-D-glucopyranose · ligand · 2 copies · chains A, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	683	0.74	0.80	73	4UZ
2	628	0.74	0.81	66	4UZ
3	195	0.63	0.83	40	empty
4	202	0.61	0.82	36	empty
5	111	0.50	0.81	19	empty

Interfaces

1 interface between chains.

A–B · 2061 Å² buried · 17 hydrogen bonds · protein-protein

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 Q4E4E1
Elsewhere: RCSB PDB 5BRE · PDBe 5BRE · UniProt Q4E4E1

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