Iron in PDB 5tqp: Lipoxygenase-1 (Soybean) I553G Mutant at 300K

All present enzymatic activity of Lipoxygenase-1 (Soybean) I553G Mutant at 300K:
1.13.11.12;

The structure of Lipoxygenase-1 (Soybean) I553G Mutant at 300K, PDB code: 5tqp was solved by E.M.Poss, J.S.Fraser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	91.41 / 1.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	91.570, 92.868, 100.925, 90.00, 93.41, 90.00
R / Rfree (%)	13.6 / 15.9

The binding sites of Iron atom in the Lipoxygenase-1 (Soybean) I553G Mutant at 300K (pdb code 5tqp). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Lipoxygenase-1 (Soybean) I553G Mutant at 300K, PDB code: 5tqp:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Lipoxygenase-1 (Soybean) I553G Mutant at 300K


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Lipoxygenase-1 (Soybean) I553G Mutant at 300K within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe901 b:18.8 occ:1.00 HE2 A:HIS690 1.4 13.0 0.1 O A:HOH1030 2.1 19.4 1.0 NE2 A:HIS499 2.2 12.9 0.5 NE2 A:HIS504 2.2 16.5 0.7 NE2 A:HIS690 2.2 9.6 0.8 OXT A:ILE839 2.2 16.7 1.0 NE2 A:HIS504 2.3 14.9 0.3 NE2 A:HIS690 2.3 10.8 0.1 NE2 A:HIS499 2.3 14.6 0.5 CE1 A:HIS499 3.0 13.4 0.5 HE1 A:HIS499 3.0 16.1 0.5 OD1 A:ASN694 3.1 24.5 1.0 CE1 A:HIS499 3.1 16.9 0.5 CE1 A:HIS504 3.1 14.2 0.7 CE1 A:HIS690 3.1 11.7 0.8 HE1 A:HIS499 3.2 20.2 0.5 CE1 A:HIS504 3.2 14.2 0.3 C A:ILE839 3.2 21.6 1.0 CD2 A:HIS690 3.2 10.8 0.1 CD2 A:HIS690 3.2 12.8 0.8 CD2 A:HIS504 3.2 15.8 0.7 HE1 A:HIS504 3.2 17.1 0.7 CD2 A:HIS504 3.3 14.6 0.3 HE1 A:HIS690 3.3 14.0 0.8 HD2 A:HIS690 3.3 13.0 0.1 CD2 A:HIS499 3.3 17.4 0.5 CE1 A:HIS690 3.3 11.2 0.1 HE1 A:HIS504 3.3 17.1 0.3 O A:ILE839 3.3 20.7 1.0 CD2 A:HIS499 3.4 17.1 0.5 HD2 A:HIS690 3.4 15.3 0.8 HD2 A:HIS504 3.4 18.9 0.7 HD2 A:HIS504 3.5 17.5 0.3 HE1 A:HIS690 3.5 13.5 0.1 HD2 A:HIS499 3.6 20.9 0.5 HG23 A:ILE837 3.6 19.5 1.0 HD2 A:HIS499 3.6 20.5 0.5 CG A:ASN694 3.7 16.9 1.0 HB2 A:ASN694 3.7 16.9 1.0 ND1 A:HIS499 4.2 16.6 0.5 CB A:ASN694 4.2 14.1 1.0 H A:ILE839 4.2 19.4 1.0 ND1 A:HIS504 4.2 14.3 0.7 HG23 A:ILE839 4.3 27.5 1.0 ND1 A:HIS690 4.3 15.2 0.8 ND1 A:HIS499 4.3 13.2 0.5 ND1 A:HIS504 4.3 13.1 0.3 CG A:HIS690 4.3 13.3 0.8 CG A:HIS504 4.3 13.8 0.7 CG A:HIS499 4.3 15.1 0.5 CG A:HIS690 4.4 11.8 0.1 ND1 A:HIS690 4.4 12.2 0.1 CG A:HIS504 4.4 12.6 0.3 CG2 A:ILE837 4.4 16.3 1.0 CG A:HIS499 4.4 14.1 0.5 ND2 A:ASN694 4.4 16.3 1.0 HG22 A:ILE837 4.5 19.5 1.0 HD21 A:ASN694 4.5 19.5 1.0 CA A:ILE839 4.6 16.7 1.0 HG21 A:ILE837 4.7 19.5 1.0 HB3 A:ASN694 4.8 16.9 1.0 HD22 A:LEU754 4.8 30.1 0.5 HD13 A:LEU754 4.8 29.6 0.5 N A:ILE839 4.8 16.2 1.0 HE22 A:GLN697 4.9 21.4 0.2 HB3 A:LEU754 4.9 24.2 0.5 HD1 A:HIS499 4.9 19.9 0.5 HB3 A:LEU754 4.9 24.2 0.5 HD22 A:LEU754 5.0 30.1 0.5 OG1 A:THR503 5.0 14.5 0.3 HD13 A:LEU754 5.0 29.6 0.5

Iron binding site 2 out of 2 in the Lipoxygenase-1 (Soybean) I553G Mutant at 300K


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Lipoxygenase-1 (Soybean) I553G Mutant at 300K within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe901 b:21.0 occ:1.00 HE2 B:HIS499 1.7 17.0 0.4 NE2 B:HIS690 2.1 13.3 0.4 O B:HOH1017 2.1 21.3 1.0 NE2 B:HIS499 2.2 10.7 0.6 NE2 B:HIS504 2.2 17.4 1.0 NE2 B:HIS690 2.2 13.8 0.6 OXT B:ILE839 2.2 17.3 1.0 NE2 B:HIS499 2.5 14.2 0.4 OD1 B:ASN694 2.6 18.3 0.4 CE1 B:HIS690 3.0 13.6 0.4 CE1 B:HIS499 3.0 15.3 0.6 HE1 B:HIS499 3.0 18.3 0.6 HE1 B:HIS690 3.1 16.4 0.4 CE1 B:HIS504 3.1 20.1 1.0 CD2 B:HIS690 3.1 14.4 0.6 C B:ILE839 3.2 20.9 1.0 CD2 B:HIS504 3.2 16.9 1.0 CD2 B:HIS690 3.2 14.1 0.4 CE1 B:HIS499 3.2 14.4 0.4 CE1 B:HIS690 3.2 14.5 0.6 HD2 B:HIS690 3.3 17.2 0.6 HE1 B:HIS504 3.3 24.1 1.0 HE1 B:HIS499 3.3 17.3 0.4 CD2 B:HIS499 3.3 17.6 0.6 O B:ILE839 3.3 20.4 1.0 HD2 B:HIS504 3.4 20.3 1.0 HE1 B:HIS690 3.4 17.4 0.6 HD2 B:HIS690 3.4 16.9 0.4 OD1 B:ASN694 3.4 15.0 0.6 CD2 B:HIS499 3.5 16.1 0.4 HD2 B:HIS499 3.6 21.1 0.6 CG B:ASN694 3.6 13.3 0.4 HG23 B:ILE837 3.6 19.1 1.0 HB2 B:ASN694 3.7 16.8 0.6 CG B:ASN694 3.7 13.5 0.6 HD2 B:HIS499 3.7 19.4 0.4 HB2 B:ASN694 3.8 15.6 0.4 ND1 B:HIS690 4.2 12.9 0.4 ND1 B:HIS499 4.2 16.0 0.6 ND2 B:ASN694 4.2 15.0 0.6 CB B:ASN694 4.2 14.0 0.6 ND1 B:HIS504 4.3 16.5 1.0 H B:ILE839 4.3 18.2 1.0 CB B:ASN694 4.3 13.0 0.4 CG B:HIS690 4.3 13.1 0.4 HG23 B:ILE839 4.3 26.1 1.0 HD21 B:ASN694 4.3 18.0 0.6 CG B:HIS690 4.3 13.2 0.6 ND1 B:HIS690 4.3 12.5 0.6 CG B:HIS504 4.3 15.9 1.0 ND1 B:HIS499 4.4 14.4 0.4 CG B:HIS499 4.4 14.2 0.6 CG2 B:ILE837 4.4 15.9 1.0 HG22 B:ILE837 4.5 19.1 1.0 CG B:HIS499 4.5 14.2 0.4 CA B:ILE839 4.6 16.0 1.0 ND2 B:ASN694 4.6 13.0 0.4 HD22 B:ASN694 4.7 18.0 0.6 HG21 B:ILE837 4.7 19.1 1.0 HD21 B:ASN694 4.7 15.7 0.4 HB3 B:ASN694 4.7 16.8 0.6 N B:ILE839 4.8 15.2 1.0 HD13 B:LEU754 4.9 34.0 1.0 HB3 B:ASN694 4.9 15.6 0.4 HD1 B:HIS690 4.9 15.5 0.4 HD1 B:HIS499 4.9 19.2 0.6 HD22 B:LEU754 5.0 36.4 1.0 HE22 B:GLN697 5.0 31.7 0.7

A.R.Offenbacher, S.Hu, E.M.Poss, C.A.M.Carr, A.D.Scouras, D.M.Prigozhin, A.T.Iavarone, A.Palla, T.Alber, J.S.Fraser, J.P.Klinman. Hydrogen-Deuterium Exchange of Lipoxygenase Uncovers A Relationship Between Distal, Solvent Exposed Protein Motions and the Thermal Activation Barrier For Catalytic Proton-Coupled Electron Tunneling. Acs Cent Sci V. 3 570 2017.
ISSN: ESSN 2374-7943
PubMed: 28691068
DOI: 10.1021/ACSCENTSCI.7B00142