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

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

All present enzymatic activity of Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine:
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, PDB code: 7czi 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) 48.70 / 1.64
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.752, 128.591, 148.871, 90, 90, 90
R / Rfree (%) 19 / 21.5

Other elements in 7czi:

The structure of Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine 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 (pdb code 7czi). 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, PDB code: 7czi:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7czi

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Fluorine binding site 1 out of 6 in the Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:26.0
occ:1.00
 F1 A:G56502 0.0 26.0 1.0
C8 A:G56502 1.3 27.5 1.0
F2 A:G56502 2.1 25.8 1.0
F3 A:G56502 2.1 23.9 1.0
O2 A:G56502 2.2 23.2 1.0
C2 A:G56502 2.9 24.7 1.0
C3 A:G56502 3.0 25.1 1.0
O A:LEU437 3.1 19.8 1.0
CG A:LEU437 3.6 23.8 1.0
CA A:ALA328 3.7 17.0 1.0
CB A:ALA328 3.7 17.8 1.0
CD A:PRO329 3.8 19.2 1.0
CD1 A:LEU437 3.9 24.7 1.0
C A:LEU437 4.0 19.8 1.0
CG2 A:THR438 4.1 19.7 1.0
C1 A:G56502 4.2 25.0 1.0
C A:ALA328 4.3 18.2 1.0
C4 A:G56502 4.3 26.4 1.0
CD2 A:LEU437 4.4 23.8 1.0
N A:PRO329 4.4 17.6 1.0
CB A:LEU437 4.7 22.9 1.0
CA A:THR438 4.7 18.5 1.0
C2 A:DMS503 4.8 22.1 1.0
N A:THR438 4.8 18.8 1.0
CA A:LEU437 4.8 20.3 1.0
O A:THR327 4.8 19.3 0.5
O A:HOH817 4.9 18.7 1.0
O A:THR327 4.9 19.1 0.5
N A:ALA328 4.9 16.2 1.0
CZ A:PHE87 4.9 16.3 1.0

Fluorine binding site 2 out of 6 in 7czi

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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


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:25.8
occ:1.00
 F2 A:G56502 0.0 25.8 1.0
C8 A:G56502 1.3 27.5 1.0
O2 A:G56502 2.1 23.2 1.0
F1 A:G56502 2.1 26.0 1.0
F3 A:G56502 2.2 23.9 1.0
CZ A:PHE87 3.4 16.3 1.0
O A:HOH817 3.4 18.7 1.0
C2 A:G56502 3.4 24.7 1.0
CE1 A:PHE87 3.6 17.3 1.0
C2 A:DMS503 3.7 22.1 1.0
CB A:ALA328 3.9 17.8 1.0
C3 A:G56502 4.2 25.1 1.0
C1 A:G56502 4.3 25.0 1.0
O A:ALA330 4.3 17.6 1.0
CA A:ALA328 4.5 17.0 1.0
CE2 A:PHE87 4.6 17.8 1.0
CD1 A:LEU437 4.6 24.7 1.0
CG A:LEU437 4.6 23.8 1.0
CBD A:HEM501 4.7 15.0 0.5
CBA A:HEM501 4.8 14.2 0.5
CD1 A:LEU75 4.8 21.3 1.0
CD2 A:LEU437 4.8 23.8 1.0
CD1 A:PHE87 5.0 16.4 1.0
C A:ALA328 5.0 18.2 1.0

Fluorine binding site 3 out of 6 in 7czi

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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


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:23.9
occ:1.00
 F3 A:G56502 0.0 23.9 1.0
C8 A:G56502 1.3 27.5 1.0
F1 A:G56502 2.1 26.0 1.0
F2 A:G56502 2.2 25.8 1.0
O2 A:G56502 2.2 23.2 1.0
C2 A:G56502 2.7 24.7 1.0
O A:ALA330 2.9 17.6 1.0
C3 A:G56502 3.2 25.1 1.0
C A:ALA328 3.5 18.2 1.0
C1 A:G56502 3.5 25.0 1.0
N A:PRO329 3.5 17.6 1.0
CD A:PRO329 3.5 19.2 1.0
N A:ALA330 3.5 16.6 1.0
O A:HOH817 3.6 18.7 1.0
CA A:ALA328 3.6 17.0 1.0
CB A:ALA328 3.6 17.8 1.0
C A:ALA330 4.0 17.2 1.0
O A:ALA328 4.1 20.9 1.0
CA A:ALA330 4.3 16.7 1.0
C4 A:G56502 4.4 26.4 1.0
C A:PRO329 4.5 16.3 1.0
C6 A:G56502 4.5 25.2 1.0
CA A:PRO329 4.6 18.4 1.0
CG A:PRO329 4.6 19.4 1.0
O A:LEU437 4.8 19.8 1.0
CB A:ALA330 4.8 17.1 1.0
C5 A:G56502 4.9 25.7 1.0

Fluorine binding site 4 out of 6 in 7czi

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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


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:31.8
occ:1.00
 F1 B:G56503 0.0 31.8 1.0
C8 B:G56503 1.3 33.4 1.0
F2 B:G56503 2.1 29.2 1.0
F3 B:G56503 2.2 30.1 1.0
O2 B:G56503 2.2 32.3 1.0
C2 B:G56503 3.0 30.8 1.0
C1 B:G56503 3.0 32.0 1.0
O B:LEU437 3.1 19.7 1.0
CB B:ALA328 3.6 18.4 1.0
CG B:LEU437 3.6 26.2 1.0
CA B:ALA328 3.7 19.0 1.0
CD1 B:LEU437 3.7 27.4 1.0
C B:LEU437 4.0 20.5 1.0
CD B:PRO329 4.0 18.9 1.0
CG2 B:THR438 4.1 23.1 1.0
C B:ALA328 4.2 20.4 1.0
C3 B:G56503 4.3 31.7 1.0
C6 B:G56503 4.4 30.8 1.0
CD2 B:LEU437 4.4 25.8 1.0
N B:PRO329 4.4 18.7 1.0
C2 B:DMS504 4.7 25.9 1.0
CB B:LEU437 4.7 23.8 1.0
CA B:LEU437 4.8 22.0 1.0
N B:THR438 4.8 19.8 1.0
CZ B:PHE87 4.8 19.0 1.0
CA B:THR438 4.8 19.3 1.0
O B:THR327 4.9 20.4 0.5
O B:ALA330 4.9 22.9 1.0
O B:HOH740 4.9 25.4 1.0
N B:ALA328 5.0 18.3 1.0

Fluorine binding site 5 out of 6 in 7czi

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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


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:29.2
occ:1.00
 F2 B:G56503 0.0 29.2 1.0
C8 B:G56503 1.4 33.4 1.0
F1 B:G56503 2.1 31.8 1.0
F3 B:G56503 2.2 30.1 1.0
O2 B:G56503 2.3 32.3 1.0
C2 B:G56503 2.7 30.8 1.0
O B:ALA330 2.8 22.9 1.0
C1 B:G56503 3.3 32.0 1.0
C B:ALA328 3.3 20.4 1.0
CB B:ALA328 3.5 18.4 1.0
N B:PRO329 3.5 18.7 1.0
C3 B:G56503 3.6 31.7 1.0
CA B:ALA328 3.6 19.0 1.0
N B:ALA330 3.6 17.4 1.0
O B:HOH740 3.6 25.4 1.0
CD B:PRO329 3.7 18.9 1.0
O B:ALA328 3.8 24.9 1.0
C B:ALA330 3.9 19.6 1.0
CA B:ALA330 4.3 17.5 1.0
C6 B:G56503 4.4 30.8 1.0
C B:PRO329 4.6 17.9 1.0
C4 B:G56503 4.6 30.5 1.0
CA B:PRO329 4.6 17.8 1.0
O B:LEU437 4.7 19.7 1.0
CG B:PRO329 4.7 19.8 1.0
CB B:ALA330 4.8 17.6 1.0
C5 B:G56503 4.9 31.2 1.0

Fluorine binding site 6 out of 6 in 7czi

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


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:30.1
occ:1.00
 F3 B:G56503 0.0 30.1 1.0
C8 B:G56503 1.3 33.4 1.0
F1 B:G56503 2.2 31.8 1.0
O2 B:G56503 2.2 32.3 1.0
F2 B:G56503 2.2 29.2 1.0
O B:HOH740 3.3 25.4 1.0
CZ B:PHE87 3.3 19.0 1.0
C2 B:G56503 3.5 30.8 1.0
CE1 B:PHE87 3.6 20.6 1.0
C2 B:DMS504 3.7 25.9 1.0
CB B:ALA328 3.8 18.4 1.0
O B:ALA330 4.2 22.9 1.0
C1 B:G56503 4.3 32.0 1.0
C3 B:G56503 4.4 31.7 1.0
CA B:ALA328 4.5 19.0 1.0
CD1 B:LEU437 4.6 27.4 1.0
CE2 B:PHE87 4.6 20.3 1.0
CBD B:HEM502 4.6 16.9 0.5
CBA B:HEM502 4.7 16.7 0.5
CD1 B:LEU75 4.7 27.8 1.0
CG B:LEU437 4.8 26.2 1.0
C B:ALA328 4.9 20.4 1.0
CD1 B:PHE87 4.9 20.0 1.0

Reference:

O.Shoji, J.K.Stanfield. Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy)Phenoxy]}Acetoyl-L-Phenylalanine at 1.64 Angstrom Resolution To Be Published.
Page generated: Fri Aug 2 06:18:49 2024

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