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

Enzymatic activity of 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;

Protein crystallography data

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

Manganese Binding Sites:

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 7laf

Go back to Manganese Binding Sites List in 7laf
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 7laf

Go back to Manganese Binding Sites List in 7laf
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

Reference:

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
Page generated: Sun Oct 6 09:49:32 2024

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