Fluorine in PDB 7con: Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine in Complex with N-Propylamine

Enzymatic activity of Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine in Complex with N-Propylamine

All present enzymatic activity of Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine in Complex with N-Propylamine:
1.14.14.1; 1.6.2.4;

Protein crystallography data

The structure of Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine in Complex with N-Propylamine, PDB code: 7con was solved by J.K.Stanfield, H.Sugimoto, O.Shoji, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.22 / 1.46
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.655, 128.189, 148.518, 90, 90, 90
R / Rfree (%) 15.4 / 18.8

Other elements in 7con:

The structure of Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine in Complex with N-Propylamine also contains other interesting chemical elements:

Iron (Fe) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine in Complex with N-Propylamine (pdb code 7con). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine in Complex with N-Propylamine, PDB code: 7con:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7con

Go back to Fluorine Binding Sites List in 7con
Fluorine binding site 1 out of 6 in the Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine in Complex with N-Propylamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine in Complex with N-Propylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F503

b:20.7
occ:1.00
 F1 A:G56503 0.0 20.7 1.0
C8 A:G56503 1.3 19.1 1.0
F2 A:G56503 2.1 20.5 1.0
F3 A:G56503 2.2 22.9 1.0
O2 A:G56503 2.2 19.5 1.0
C2 A:G56503 2.7 20.1 1.0
O A:ALA330 3.0 14.5 1.0
C1 A:G56503 3.2 21.4 1.0
N A:PRO329 3.5 13.4 1.0
C A:ALA328 3.5 14.1 1.0
CD A:PRO329 3.5 13.9 1.0
N A:ALA330 3.5 12.7 1.0
C3 A:G56503 3.5 19.2 1.0
CA A:ALA328 3.6 13.9 1.0
CB A:ALA328 3.6 16.3 1.0
O A:HOH798 3.7 16.3 1.0
C A:ALA330 4.0 13.2 1.0
O A:ALA328 4.1 18.4 1.0
CA A:ALA330 4.3 12.6 1.0
C6 A:G56503 4.3 20.0 1.0
C A:PRO329 4.5 12.8 1.0
CA A:PRO329 4.5 14.3 1.0
CG A:PRO329 4.5 17.4 1.0
C4 A:G56503 4.6 18.9 1.0
O A:LEU437 4.7 16.3 1.0
CB A:ALA330 4.8 13.9 1.0
C5 A:G56503 4.9 19.1 1.0

Fluorine binding site 2 out of 6 in 7con

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Fluorine binding site 2 out of 6 in the Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine in Complex with N-Propylamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine in Complex with N-Propylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F503

b:20.5
occ:1.00
 F2 A:G56503 0.0 20.5 1.0
C8 A:G56503 1.3 19.1 1.0
F3 A:G56503 2.1 22.9 1.0
F1 A:G56503 2.1 20.7 1.0
O2 A:G56503 2.2 19.5 1.0
C2 A:G56503 3.0 20.1 1.0
C1 A:G56503 3.0 21.4 1.0
O A:LEU437 3.2 16.3 1.0
CG A:LEU437 3.6 17.0 1.0
CA A:ALA328 3.7 13.9 1.0
CB A:ALA328 3.8 16.3 1.0
CD A:PRO329 3.8 13.9 1.0
CD1 A:LEU437 3.9 19.4 1.0
CG2 A:THR438 4.0 15.4 1.0
C A:LEU437 4.0 14.0 1.0
CA A:3CN502 4.2 16.0 0.4
C3 A:G56503 4.3 19.2 1.0
C A:ALA328 4.3 14.1 1.0
C6 A:G56503 4.4 20.0 1.0
CD2 A:LEU437 4.4 20.1 1.0
N A:PRO329 4.4 13.4 1.0
CB A:LEU437 4.7 17.3 1.0
N A:THR438 4.8 14.5 1.0
CA A:THR438 4.8 14.7 1.0
CA A:LEU437 4.8 16.2 1.0
CZ A:PHE87 4.9 16.3 1.0
O A:THR327 5.0 14.5 0.5
CB A:3CN502 5.0 23.6 0.6
O A:THR327 5.0 14.8 0.5

Fluorine binding site 3 out of 6 in 7con

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Fluorine binding site 3 out of 6 in the Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine in Complex with N-Propylamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine in Complex with N-Propylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F503

b:22.9
occ:1.00
 F3 A:G56503 0.0 22.9 1.0
C8 A:G56503 1.3 19.1 1.0
F2 A:G56503 2.1 20.5 1.0
F1 A:G56503 2.2 20.7 1.0
O2 A:G56503 2.2 19.5 1.0
CA A:3CN502 3.4 16.0 0.4
O A:HOH798 3.4 16.3 1.0
CZ A:PHE87 3.5 16.3 1.0
C2 A:G56503 3.5 20.1 1.0
CE1 A:PHE87 3.7 15.8 1.0
CB A:ALA328 3.8 16.3 1.0
CC A:3CN502 4.2 20.8 0.6
O A:ALA330 4.2 14.5 1.0
C1 A:G56503 4.3 21.4 1.0
CB A:3CN502 4.3 23.6 0.6
C3 A:G56503 4.4 19.2 1.0
CA A:ALA328 4.4 13.9 1.0
CBD A:HEM501 4.7 12.5 0.5
CE2 A:PHE87 4.7 16.0 1.0
CBA A:HEM501 4.7 11.5 0.5
CB A:3CN502 4.8 16.1 0.4
CD1 A:LEU437 4.8 19.4 1.0
CG A:LEU437 4.8 17.0 1.0
CD1 A:LEU75 4.8 17.9 1.0
C A:ALA328 4.9 14.1 1.0
CD2 A:LEU437 5.0 20.1 1.0

Fluorine binding site 4 out of 6 in 7con

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Fluorine binding site 4 out of 6 in the Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine in Complex with N-Propylamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine in Complex with N-Propylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:22.1
occ:1.00
 F1 B:G56503 0.0 22.1 1.0
C8 B:G56503 1.3 21.3 1.0
F3 B:G56503 2.1 22.2 1.0
F2 B:G56503 2.2 23.4 1.0
O2 B:G56503 2.2 22.7 1.0
C2 B:G56503 3.0 23.3 1.0
C3 B:G56503 3.0 21.8 1.0
O B:LEU437 3.1 16.7 1.0
CG B:LEU437 3.6 19.1 1.0
CA B:ALA328 3.7 15.8 1.0
CB B:ALA328 3.7 16.6 1.0
CD1 B:LEU437 3.8 21.9 1.0
CD B:PRO329 3.9 17.2 1.0
C B:LEU437 4.0 17.2 1.0
CG2 B:THR438 4.1 17.4 1.0
CA B:3CN502 4.2 11.0 0.2
C B:ALA328 4.3 16.6 1.0
C1 B:G56503 4.3 20.6 1.0
C4 B:G56503 4.3 19.9 1.0
CD2 B:LEU437 4.4 18.6 1.0
N B:PRO329 4.4 15.0 1.0
CB B:LEU437 4.7 18.7 1.0
CA B:THR438 4.8 15.7 1.0
N B:THR438 4.8 15.8 1.0
CA B:LEU437 4.8 17.7 1.0
CZ B:PHE87 4.9 17.0 1.0
O B:HOH816 4.9 16.5 1.0
N B:ALA328 5.0 15.1 1.0
O B:ALA330 5.0 17.7 1.0

Fluorine binding site 5 out of 6 in 7con

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Fluorine binding site 5 out of 6 in the Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine in Complex with N-Propylamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine in Complex with N-Propylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:23.4
occ:1.00
 F2 B:G56503 0.0 23.4 1.0
C8 B:G56503 1.3 21.3 1.0
F3 B:G56503 2.1 22.2 1.0
F1 B:G56503 2.2 22.1 1.0
O2 B:G56503 2.2 22.7 1.0
O B:HOH816 3.3 16.5 1.0
CZ B:PHE87 3.4 17.0 1.0
CA B:3CN502 3.5 11.0 0.2
C2 B:G56503 3.5 23.3 1.0
CE1 B:PHE87 3.6 17.7 1.0
CB B:ALA328 3.8 16.6 1.0
O B:ALA330 4.1 17.7 1.0
C3 B:G56503 4.3 21.8 1.0
CC B:3CN502 4.3 20.6 0.8
CB B:3CN502 4.3 26.5 0.8
C1 B:G56503 4.3 20.6 1.0
CA B:ALA328 4.5 15.8 1.0
CE2 B:PHE87 4.6 15.9 1.0
CBD B:HEM501 4.7 13.9 0.5
CBA B:HEM501 4.7 13.3 0.5
CD1 B:LEU437 4.7 21.9 1.0
CD1 B:LEU75 4.8 18.4 1.0
CG B:LEU437 4.8 19.1 1.0
C B:ALA328 4.8 16.6 1.0
CB B:3CN502 4.8 11.4 0.2
CD1 B:PHE87 5.0 16.8 1.0

Fluorine binding site 6 out of 6 in 7con

Go back to Fluorine Binding Sites List in 7con
Fluorine binding site 6 out of 6 in the Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine in Complex with N-Propylamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine in Complex with N-Propylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:22.2
occ:1.00
 F3 B:G56503 0.0 22.2 1.0
C8 B:G56503 1.3 21.3 1.0
F1 B:G56503 2.1 22.1 1.0
F2 B:G56503 2.1 23.4 1.0
O2 B:G56503 2.3 22.7 1.0
C2 B:G56503 2.8 23.3 1.0
O B:ALA330 2.9 17.7 1.0
C3 B:G56503 3.3 21.8 1.0
C B:ALA328 3.4 16.6 1.0
N B:PRO329 3.5 15.0 1.0
C1 B:G56503 3.6 20.6 1.0
CB B:ALA328 3.6 16.6 1.0
N B:ALA330 3.6 14.9 1.0
CA B:ALA328 3.6 15.8 1.0
CD B:PRO329 3.6 17.2 1.0
O B:HOH816 3.7 16.5 1.0
O B:ALA328 3.9 20.9 1.0
C B:ALA330 4.0 15.4 1.0
CA B:ALA330 4.3 15.2 1.0
C4 B:G56503 4.4 19.9 1.0
CA B:PRO329 4.5 15.4 1.0
C B:PRO329 4.5 15.9 1.0
C6 B:G56503 4.6 21.4 1.0
CG B:PRO329 4.6 17.4 1.0
O B:LEU437 4.7 16.7 1.0
CB B:ALA330 4.8 16.2 1.0
C5 B:G56503 4.9 20.5 1.0

Reference:

O.Shoji, J.K.Stanfield. Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy)Phenoxy]}Acetoyl-L-Phenylalanine in Complex with N-Propylamine at 1.46 Angstrom Resolution To Be Published.
Page generated: Fri Sep 24 13:19:43 2021

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