Research workbench

Kynurenine aminotransferase II inhibitors

Analyse Kynurenine aminotransferase II inhibitors in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4GEB
Type: protein
Length: 856 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: KYNURENINE/ALPHA-aminoadipate aminotransferase, mitochondrial
EC: 2.6.1.39, 2.6.1.7
UniProt: Q8N5Z0
Ligands: 0LD, SO4
Pockets: 8 · best druggability 0.76

Structure

x-ray diffraction · 1 distinct chain · 44% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	KYNURENINE/ALPHA-aminoadipate aminotransferase, mitochondrial (EC 2.6.1.39, 2.6.1.7)	protein	428	44% helix, 17% strand	Q8N5Z0

Ligands and binding sites

0LD · (5-hydroxy-4-{[(7-hydroxy-6-oxo-2-phenyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate · ligand · 2 copies · chains A, B
SO4 · Sulfate ion · ion · 4 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	656	0.76	0.82	69	0LD
2	615	0.75	0.81	77	0LD
3	282	0.68	0.83	32	empty
4	168	0.53	0.79	25	empty
5	142	0.48	0.78	24	empty

Interfaces

1 interface between chains.

A–B · 4396 Å² buried · 68 hydrogen bonds · protein-protein

Compared structures

4GEB · Kynurenine Aminotransferase II Inhibitors · the same entry in another collection · chain A against A, TM-score 1.00
Q8N5Z0 · AlphaFold monomer V2.0 prediction for KYNURENINE/ALPHA-aminoadipate aminotransferase… · a predicted model of the same protein · chain A against A, TM-score 0.98

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 Q8N5Z0
Elsewhere: RCSB PDB 4GEB · PDBe 4GEB · UniProt Q8N5Z0

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