Chlorine in PDB 4j36: Cocrystal Structure of Kynurenine 3-Monooxygenase in Complex with Upf 648 Inhibitor(Kmo-394UPF)

All present enzymatic activity of Cocrystal Structure of Kynurenine 3-Monooxygenase in Complex with Upf 648 Inhibitor(Kmo-394UPF):
1.14.13.9;

The structure of Cocrystal Structure of Kynurenine 3-Monooxygenase in Complex with Upf 648 Inhibitor(Kmo-394UPF), PDB code: 4j36 was solved by M.Amaral, C.Levy, D.J.Heyes, P.Lafite, T.F.Outeiro, F.Giorgini, D.Leys, N.S.Scrutton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	58.68 / 2.13
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	72.970, 89.810, 82.800, 90.00, 110.60, 90.00
R / Rfree (%)	19.8 / 23.9

The binding sites of Chlorine atom in the Cocrystal Structure of Kynurenine 3-Monooxygenase in Complex with Upf 648 Inhibitor(Kmo-394UPF) (pdb code 4j36). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Cocrystal Structure of Kynurenine 3-Monooxygenase in Complex with Upf 648 Inhibitor(Kmo-394UPF), PDB code: 4j36:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Cocrystal Structure of Kynurenine 3-Monooxygenase in Complex with Upf 648 Inhibitor(Kmo-394UPF)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cocrystal Structure of Kynurenine 3-Monooxygenase in Complex with Upf 648 Inhibitor(Kmo-394UPF) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:14.6 occ:1.00 CL2 B:1HR402 0.0 14.6 1.0 CAM B:1HR402 1.7 15.2 1.0 CAL B:1HR402 2.7 12.2 1.0 CAH B:1HR402 2.7 7.1 1.0 CLA B:1HR402 3.1 31.5 1.0 CD1 B:PHE322 3.4 16.8 1.0 CA B:PHE322 3.6 22.4 1.0 O B:PRO321 3.7 20.4 1.0 C B:PRO321 3.8 20.0 1.0 CE B:MET230 3.9 9.9 1.0 CD1 B:ILE232 3.9 3.8 1.0 N B:PHE322 3.9 19.1 1.0 CAF B:1HR402 4.0 17.8 1.0 CAN B:1HR402 4.0 13.9 1.0 CE1 B:PHE246 4.1 5.9 1.0 CE1 B:PHE322 4.1 21.0 1.0 CZ B:PHE246 4.2 3.0 1.0 CB B:PRO321 4.2 14.2 1.0 CG B:PHE322 4.4 22.8 1.0 CB B:PHE322 4.4 15.6 1.0 CAG B:1HR402 4.5 10.0 1.0 C B:PHE322 4.5 27.1 1.0 CA B:PRO321 4.7 19.9 1.0 O B:PHE322 4.8 22.7 1.0 CG2 B:ILE232 4.8 1.2 1.0 CD1 B:PHE246 4.9 4.9 1.0

Chlorine binding site 2 out of 2 in the Cocrystal Structure of Kynurenine 3-Monooxygenase in Complex with Upf 648 Inhibitor(Kmo-394UPF)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Cocrystal Structure of Kynurenine 3-Monooxygenase in Complex with Upf 648 Inhibitor(Kmo-394UPF) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:31.5 occ:1.00 CLA B:1HR402 0.0 31.5 1.0 CAL B:1HR402 1.7 12.2 1.0 CAM B:1HR402 2.7 15.2 1.0 CAF B:1HR402 2.7 17.8 1.0 CL2 B:1HR402 3.1 14.6 1.0 CD1 B:ILE232 3.4 3.8 1.0 O B:HOH545 3.6 9.5 1.0 CZ B:PHE246 3.6 3.0 1.0 C6 B:FAD401 3.7 8.9 1.0 O B:HOH581 3.9 16.7 1.0 CB B:PRO321 3.9 14.2 1.0 CAG B:1HR402 4.0 10.0 1.0 CAH B:1HR402 4.0 7.1 1.0 CE1 B:PHE246 4.1 5.9 1.0 N5 B:FAD401 4.1 4.6 1.0 C5X B:FAD401 4.3 11.8 1.0 O B:HOH559 4.4 16.9 1.0 CAN B:1HR402 4.5 13.9 1.0 C7 B:FAD401 4.6 10.3 1.0 O B:PRO321 4.6 20.4 1.0 C7M B:FAD401 4.7 6.9 1.0 CG B:PRO321 4.8 14.2 1.0 CE2 B:PHE246 4.8 6.8 1.0 CG1 B:ILE232 4.8 1.4 1.0 C B:PRO321 5.0 20.0 1.0

M.Amaral, C.Levy, D.J.Heyes, P.Lafite, T.F.Outeiro, F.Giorgini, D.Leys, N.S.Scrutton. Structural Basis of Kynurenine 3-Monooxygenase Inhibition. Nature V. 496 382 2013.
ISSN: ISSN 0028-0836
PubMed: 23575632
DOI: 10.1038/NATURE12039