Iron in PDB 1sqi: Structural Basis For Inhibitor Selectivity Revealed By Crystal Structures of Plant and Mammalian 4- Hydroxyphenylpyruvate Dioxygenases

The structure of Structural Basis For Inhibitor Selectivity Revealed By Crystal Structures of Plant and Mammalian 4- Hydroxyphenylpyruvate Dioxygenases, PDB code: 1sqi was solved by C.Yang, J.W.Pflugrath, D.L.Camper, M.L.Foster, D.J.Pernich, T.A.Walsh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 2.15
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.611, 107.481, 133.029, 90.00, 90.00, 90.00
R / Rfree (%)	21.6 / 27.1

The binding sites of Iron atom in the Structural Basis For Inhibitor Selectivity Revealed By Crystal Structures of Plant and Mammalian 4- Hydroxyphenylpyruvate Dioxygenases (pdb code 1sqi). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Structural Basis For Inhibitor Selectivity Revealed By Crystal Structures of Plant and Mammalian 4- Hydroxyphenylpyruvate Dioxygenases, PDB code: 1sqi:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Structural Basis For Inhibitor Selectivity Revealed By Crystal Structures of Plant and Mammalian 4- Hydroxyphenylpyruvate Dioxygenases


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structural Basis For Inhibitor Selectivity Revealed By Crystal Structures of Plant and Mammalian 4- Hydroxyphenylpyruvate Dioxygenases within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1450 b:2.6 occ:1.00 O10 A:8691501 1.9 33.3 1.0 O19 A:8691501 1.9 34.7 1.0 OE1 A:GLU349 2.0 19.6 1.0 NE2 A:HIS183 2.1 24.1 1.0 NE2 A:HIS266 2.3 21.9 1.0 O A:HOH1552 2.5 24.4 1.0 CE1 A:HIS183 2.9 21.3 1.0 CD A:GLU349 3.1 20.5 1.0 C15 A:8691501 3.1 36.1 1.0 C8 A:8691501 3.1 37.5 1.0 CE1 A:HIS266 3.2 19.8 1.0 CD2 A:HIS183 3.2 22.7 1.0 CD2 A:HIS266 3.4 19.3 1.0 OE2 A:GLU349 3.4 16.7 1.0 C9 A:8691501 3.9 37.6 1.0 ND1 A:HIS183 4.1 19.2 1.0 N16 A:8691501 4.3 37.9 1.0 CG A:HIS183 4.3 24.5 1.0 ND1 A:HIS266 4.3 22.1 1.0 C2 A:8691501 4.3 42.7 1.0 CG A:GLU349 4.4 20.1 1.0 O A:PHE359 4.4 28.8 1.0 CB A:ALA268 4.4 16.2 1.0 CG A:HIS266 4.5 22.3 1.0 CE2 A:PHE336 4.5 27.9 1.0 CB A:GLU349 4.6 18.1 1.0 CG2 A:VAL185 4.7 23.5 1.0 NE2 A:GLN334 4.7 32.9 1.0 C7 A:8691501 4.8 46.7 1.0 C22 A:8691501 4.9 36.9 1.0 CZ A:PHE336 4.9 28.9 1.0 CB A:PHE359 4.9 29.6 1.0 CD2 A:PHE359 4.9 27.9 1.0

Iron binding site 2 out of 4 in the Structural Basis For Inhibitor Selectivity Revealed By Crystal Structures of Plant and Mammalian 4- Hydroxyphenylpyruvate Dioxygenases


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structural Basis For Inhibitor Selectivity Revealed By Crystal Structures of Plant and Mammalian 4- Hydroxyphenylpyruvate Dioxygenases within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1451 b:2.6 occ:1.00 O A:HOH1712 1.7 20.1 1.0 O A:HOH1710 1.9 26.7 1.0 O A:HOH1654 2.0 40.2 1.0 O A:HOH1655 2.2 34.6 1.0 NE2 A:HIS280 2.2 22.5 1.0 CD2 A:HIS280 3.1 19.0 1.0 CE1 A:HIS280 3.3 20.0 1.0 O A:HOH1653 4.2 35.4 1.0 OE2 A:GLU283 4.3 31.8 1.0 CG A:HIS280 4.3 22.0 1.0 ND1 A:HIS280 4.4 19.9 1.0 OE1 A:GLU283 4.4 26.3 1.0 NH1 A:ARG279 4.5 41.7 1.0 CD A:GLU283 4.8 28.0 1.0 CB A:PRO174 5.0 18.9 1.0

Iron binding site 3 out of 4 in the Structural Basis For Inhibitor Selectivity Revealed By Crystal Structures of Plant and Mammalian 4- Hydroxyphenylpyruvate Dioxygenases


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structural Basis For Inhibitor Selectivity Revealed By Crystal Structures of Plant and Mammalian 4- Hydroxyphenylpyruvate Dioxygenases within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1452 b:5.3 occ:1.00 O10 B:8691502 1.9 40.7 1.0 NE2 B:HIS183 1.9 30.7 1.0 OE1 B:GLU349 2.1 28.7 1.0 O19 B:8691502 2.1 44.1 1.0 NE2 B:HIS266 2.2 27.3 1.0 O B:HOH1531 2.4 27.9 1.0 CE1 B:HIS183 2.8 30.8 1.0 CE1 B:HIS266 3.0 22.9 1.0 CD2 B:HIS183 3.1 30.4 1.0 CD B:GLU349 3.1 28.6 1.0 C8 B:8691502 3.1 44.5 1.0 C15 B:8691502 3.3 45.7 1.0 CD2 B:HIS266 3.4 20.7 1.0 OE2 B:GLU349 3.5 28.8 1.0 ND1 B:HIS183 3.9 30.2 1.0 C9 B:8691502 4.0 46.2 1.0 CG B:HIS183 4.1 30.2 1.0 ND1 B:HIS266 4.2 23.1 1.0 C22 B:8691502 4.4 48.3 1.0 O B:PHE359 4.4 37.0 1.0 CG B:HIS266 4.4 23.5 1.0 CG B:GLU349 4.5 25.6 1.0 CE2 B:PHE336 4.5 28.3 1.0 N16 B:8691502 4.5 46.3 1.0 CB B:ALA268 4.6 23.0 1.0 CG2 B:VAL185 4.6 26.6 1.0 C2 B:8691502 4.6 44.0 1.0 CB B:GLU349 4.7 24.0 1.0 CZ B:PHE336 4.9 29.1 1.0 CD2 B:PHE359 4.9 37.1 1.0 C7 B:8691502 4.9 42.5 1.0 C20 B:8691502 5.0 47.3 1.0

Iron binding site 4 out of 4 in the Structural Basis For Inhibitor Selectivity Revealed By Crystal Structures of Plant and Mammalian 4- Hydroxyphenylpyruvate Dioxygenases


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structural Basis For Inhibitor Selectivity Revealed By Crystal Structures of Plant and Mammalian 4- Hydroxyphenylpyruvate Dioxygenases within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1453 b:3.8 occ:1.00 O B:HOH1541 1.6 18.4 1.0 O B:HOH1648 1.9 25.1 1.0 NE2 B:HIS280 2.2 21.9 1.0 O B:HOH1660 2.2 29.1 1.0 O B:HOH1659 2.3 27.6 1.0 CD2 B:HIS280 3.1 20.4 1.0 CE1 B:HIS280 3.2 19.6 1.0 NH1 B:ARG279 3.7 23.7 1.0 O B:HOH1594 4.1 39.3 1.0 OE2 B:GLU283 4.1 28.7 1.0 O B:HOH1670 4.2 37.5 1.0 ND1 B:HIS280 4.2 23.0 1.0 CG B:HIS280 4.3 22.4 1.0 OE1 B:GLU283 4.3 20.2 1.0 CD B:GLU283 4.7 22.9 1.0 CB B:PRO174 4.8 20.7 1.0 CZ B:ARG279 4.9 34.5 1.0

C.Yang, J.W.Pflugrath, D.L.Camper, M.L.Foster, D.J.Pernich, T.A.Walsh. Structural Basis For Herbicidal Inhibitor Selectivity Revealed By Comparison of Crystal Structures of Plant and Mammalian 4-Hydroxyphenylpyruvate Dioxygenases Biochemistry V. 43 10414 2004.
ISSN: ISSN 0006-2960
PubMed: 15301540
DOI: 10.1021/BI049323O