Manganese in PDB 7laf: 15-Lipoxygenase-2 Loop Mutant Bound to Imidazole-Based Inhibitor

All present enzymatic activity of 15-Lipoxygenase-2 Loop Mutant Bound to Imidazole-Based Inhibitor:
1.13.11.33;

The structure of 15-Lipoxygenase-2 Loop Mutant Bound to Imidazole-Based Inhibitor, PDB code: 7laf was solved by M.E.Newcomer, N.C.Gilbert, D.B.Neau, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	163.10 / 2.44
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	189.277, 43.313, 185.07, 90, 118.2, 90
R / Rfree (%)	23.4 / 27.2

The binding sites of Manganese atom in the 15-Lipoxygenase-2 Loop Mutant Bound to Imidazole-Based Inhibitor (pdb code 7laf). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the 15-Lipoxygenase-2 Loop Mutant Bound to Imidazole-Based Inhibitor, PDB code: 7laf:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the 15-Lipoxygenase-2 Loop Mutant Bound to Imidazole-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of 15-Lipoxygenase-2 Loop Mutant Bound to Imidazole-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn701 b:28.9 occ:1.00 NE2 A:HIS378 2.2 25.9 1.0 OXT A:ILE676 2.2 34.0 1.0 NE2 A:HIS553 2.2 23.6 1.0 O A:HOH840 2.2 25.2 1.0 NE2 A:HIS373 2.3 27.5 1.0 O A:HOH872 2.7 36.9 1.0 CE1 A:HIS373 2.9 32.3 1.0 O A:ILE676 3.0 34.9 1.0 C A:ILE676 3.0 42.7 1.0 CE1 A:HIS378 3.1 28.1 1.0 CD2 A:HIS378 3.2 29.3 1.0 CD2 A:HIS553 3.2 29.9 1.0 CE1 A:HIS553 3.2 28.9 1.0 CD2 A:HIS373 3.5 31.8 1.0 ND1 A:HIS373 4.0 33.4 1.0 OG A:SER557 4.2 31.1 1.0 ND1 A:HIS378 4.2 27.8 1.0 S07 A:XRP702 4.2 33.1 0.6 CG A:HIS378 4.3 27.4 1.0 CG A:HIS373 4.3 31.5 1.0 ND1 A:HIS553 4.3 29.4 1.0 CG A:HIS553 4.4 31.6 1.0 C08 A:XRP702 4.5 32.4 0.6 CA A:ILE676 4.5 38.6 1.0 CB A:SER557 4.5 27.3 1.0 CG1 A:VAL674 4.6 27.1 1.0 N18 A:XRP702 4.6 31.3 0.6 OE1 A:GLN560 4.9 31.3 1.0 N A:ILE676 4.9 32.2 1.0 O A:LEU610 4.9 33.8 1.0

Manganese binding site 2 out of 2 in the 15-Lipoxygenase-2 Loop Mutant Bound to Imidazole-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of 15-Lipoxygenase-2 Loop Mutant Bound to Imidazole-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn702 b:29.3 occ:1.00 OXT B:ILE676 2.0 32.5 1.0 NE2 B:HIS378 2.0 24.1 1.0 NE2 B:HIS553 2.2 25.6 1.0 NE2 B:HIS373 2.3 26.8 1.0 O B:HOH834 2.3 30.1 1.0 CE1 B:HIS378 2.6 30.1 1.0 C B:ILE676 3.0 35.6 1.0 CE1 B:HIS373 3.1 26.7 1.0 CE1 B:HIS553 3.2 29.1 1.0 CD2 B:HIS553 3.2 28.9 1.0 CD2 B:HIS378 3.3 25.9 1.0 O B:ILE676 3.3 37.2 1.0 CD2 B:HIS373 3.4 29.1 1.0 OG B:SER557 3.8 30.6 1.0 ND1 B:HIS378 3.9 29.4 1.0 N18 B:XRP701 4.2 31.4 0.7 CG B:HIS378 4.2 27.0 1.0 CB B:SER557 4.2 32.4 1.0 CG2 B:ILE676 4.3 30.3 1.0 ND1 B:HIS373 4.3 28.4 1.0 ND1 B:HIS553 4.3 28.8 1.0 CA B:ILE676 4.3 35.3 1.0 CG B:HIS553 4.4 25.1 1.0 H171 B:XRP701 4.4 41.2 0.7 C17 B:XRP701 4.4 34.3 0.7 CG B:HIS373 4.4 24.7 1.0 CG1 B:VAL674 4.7 31.1 1.0 N B:ILE676 4.7 32.5 1.0 O B:LEU610 4.8 37.0 1.0 CB B:ILE676 4.9 33.7 1.0 C08 B:XRP701 4.9 31.6 0.7 OE1 B:GLN560 4.9 31.7 1.0

W.C.Tsai, N.C.Gilbert, A.Ohler, M.Armstrong, S.Perry, C.Kalyanaraman, A.Yasgar, G.Rai, A.Simeonov, A.Jadhav, M.Standley, H.W.Lee, P.Crews, A.T.Iavarone, M.P.Jacobson, D.B.Neau, A.R.Offenbacher, M.Newcomer, T.R.Holman. Kinetic and Structural Investigations of Novel Inhibitors of Human Epithelial 15-Lipoxygenase-2. Bioorg.Med.Chem. V. 46 16349 2021.
ISSN: ESSN 1464-3391
PubMed: 34500187
DOI: 10.1016/J.BMC.2021.116349