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Crystal structure of pseudomonas fluorescens kynurenine-3- monooxygenase (kmo) in complex with GSK180

Analyse Crystal structure of pseudomonas fluorescens kynurenine-3- monooxygenase (kmo)… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 5FN0
Type: protein
Length: 1,820 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Kynurenine 3-monooxygenase
EC: 1.14.13.9
UniProt: Q84HF5
Ligands: FAD, JHY
Pockets: 15 · best druggability 0.85

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 24% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D	Kynurenine 3-monooxygenase (EC 1.14.13.9)	protein	455	39% helix, 24% strand	Q84HF5

Ligands and binding sites

FAD · Flavin-adenine dinucleotide · ligand · 4 copies · chains A, B, C, D
JHY · 3-(5,6-dichloro-2-oxobenzo[d]oxazol-3(2H)-yl)propanoic acid · ligand · 4 copies · chains A, B, C, D

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

Pockets

15 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1064	0.85	0.86	89	empty
2	1043	0.85	0.86	88	empty
3	840	0.85	0.87	95	FAD, JHY
4	855	0.82	0.85	94	FAD, JHY
5	849	0.82	0.84	82	FAD, JHY

Interfaces

5 interfaces between chains.

B–D · 1522 Å² buried · 26 hydrogen bonds · protein-protein
A–C · 1467 Å² buried · 28 hydrogen bonds · protein-protein
A–B · 737 Å² buried · 1 hydrogen bond · protein-protein
A–D · 147 Å² buried · 1 hydrogen bond · protein-protein
B–C · 97 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

5FN0 · Crystal structure of Pseudomonas fluorescens kynurenine-3- monooxygenase (KMO) in complex… · the same entry in another collection · chain A against A, TM-score 1.00
Q84HF5 · AlphaFold monomer V2.0 prediction for kynurenine 3-monooxygenase (Q84HF5) · 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 Q84HF5
Elsewhere: RCSB PDB 5FN0 · PDBe 5FN0 · UniProt Q84HF5

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