MolNFT v1 · #5774 · protein

Crystal structure of thiazole kinase mutant (C198S)

1ESJ · Hydroxyethylthiazole kinase: “Crystal structure of thiazole kinase mutant (C198S)”. X-ray diffraction, 1 ligand (SO4), 12 pockets (best druggability 0.80). MolNFT v1 #5774 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 1ESJ
Type: protein
Length: 852 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Hydroxyethylthiazole kinase
EC: 2.7.1.50
UniProt: P39593
Ligands: SO4
Pockets: 12 · best druggability 0.80

Structure

x-ray diffraction · 1 distinct chain · 51% helix, 14% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C	Hydroxyethylthiazole kinase (EC 2.7.1.50)	protein	284	51% helix, 14% strand	P39593

Ligands and binding sites

SO4 · Sulfate ion · ion · 2 copies · chains A, C

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

Pockets

12 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	624	0.80	0.85	70	empty
2	649	0.71	0.78	49	SO4
3	618	0.70	0.78	47	SO4
4	595	0.67	0.77	53	empty
5	156	0.49	0.78	22	empty

Interfaces

3 interfaces between chains.

A–C · 972 Å² buried · 14 hydrogen bonds · protein-protein
A–B · 968 Å² buried · 10 hydrogen bonds · protein-protein
B–C · 870 Å² buried · 10 hydrogen bonds · protein-protein

Compared structures

1ESJ · Crystal structure of thiazole kinase mutant (C198S) · the same entry in another collection · chain A against A, TM-score 1.00
P39593 · AlphaFold monomer V2.0 prediction for hydroxyethylthiazole kinase (P39593) · a predicted model of the same protein · chain A against A, TM-score 0.93

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 P39593
Elsewhere: RCSB PDB 1ESJ · PDBe 1ESJ · UniProt P39593

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