MolNFT v1 · #95866 · protein
Cocrystal structure of kynurenine 3-monooxygenase in complex with upf 648 INHIBITOR(KMO-394UPF)
4J36: “Cocrystal structure of kynurenine 3-monooxygenase in complex with upf 648 INHIBITOR(KMO-394UPF)”. X-ray diffraction, 2 ligands (FAD, 1HR), 6 pockets (best druggability 0.82). MolNFT v1 #95866 on GenesisL1: 3D structure, binding…
- PDB
- 4J36
- Type
- protein
- Length
- 727 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kynurenine 3-monooxygenase
- EC
- 1.14.13.9
- UniProt
- P38169
- Ligands
- FAD, 1HR
- Pockets
- 6 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Kynurenine 3-monooxygenase (EC 1.14.13.9) | protein | 371 | 35% helix, 29% strand | P38169 |
| B | Kynurenine 3-monooxygenase (EC 1.14.13.9) | protein | 356 | 31% helix, 31% strand | P38169 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- 1HR · (1S,2S)-2-(3,4-dichlorobenzoyl)cyclopropanecarboxylic acid · ligand · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1111 | 0.82 | 0.83 | 88 | FAD |
| 2 | 879 | 0.82 | 0.84 | 84 | FAD, 1HR |
| 3 | 297 | 0.53 | 0.75 | 24 | empty |
| 4 | 63 | 0.47 | 0.83 | 14 | empty |
| 5 | 50 | 0.29 | 0.75 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 531 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 4J36 · Cocrystal Structure of kynurenine 3-monooxygenase in complex with UPF 648… · the same entry in another collection · chain A against A, TM-score 1.00
- P38169 · AlphaFold monomer V2.0 prediction for kynurenine 3-monooxygenase (P38169) · a predicted model of the same protein · chain B 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 P38169
- Elsewhere: RCSB PDB 4J36 · PDBe 4J36 · UniProt P38169
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