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

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

All present enzymatic activity of Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy) Phenoxy]}Acetoyl-L-Phenylalanine in Complex with Isopropylamine:
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 Isopropylamine, PDB code: 7ckn 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) 48.60 / 1.55
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.666, 128.425, 148.694, 90, 90, 90
R / Rfree (%) 14.9 / 19.9

Other elements in 7ckn:

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

Fluorine binding site 1 out of 6 in 7ckn

Go back to Fluorine Binding Sites List in 7ckn
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 Isopropylamine


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

b:28.8
occ:1.00
 F1 A:G56502 0.0 28.8 1.0
C8 A:G56502 1.3 24.5 1.0
F3 A:G56502 2.1 23.9 1.0
O2 A:G56502 2.2 25.7 1.0
F2 A:G56502 2.2 28.2 1.0
O A:HOH809 3.3 19.6 1.0
CZ A:PHE87 3.4 18.9 1.0
C2 A:G56502 3.4 22.3 1.0
C3 A:G4O503 3.5 19.3 1.0
CE1 A:PHE87 3.6 19.0 1.0
CB A:ALA328 3.8 17.5 1.0
O A:ALA330 4.2 18.3 1.0
C3 A:G56502 4.2 25.5 1.0
C1 A:G56502 4.4 26.6 1.0
CA A:ALA328 4.5 16.8 1.0
CD1 A:LEU437 4.5 24.1 1.0
CG A:LEU437 4.6 21.7 1.0
CE2 A:PHE87 4.6 19.0 1.0
CBD A:HEM501 4.7 17.8 0.5
C2 A:G4O503 4.7 16.6 1.0
CBA A:HEM501 4.7 17.3 0.5
CD1 A:LEU75 4.8 18.8 1.0
CD2 A:LEU437 4.8 22.5 1.0
C A:ALA328 4.9 19.6 1.0
CD1 A:PHE87 5.0 19.7 1.0

Fluorine binding site 2 out of 6 in 7ckn

Go back to Fluorine Binding Sites List in 7ckn
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 Isopropylamine


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

b:28.2
occ:1.00
 F2 A:G56502 0.0 28.2 1.0
C8 A:G56502 1.4 24.5 1.0
F1 A:G56502 2.2 28.8 1.0
F3 A:G56502 2.2 23.9 1.0
O2 A:G56502 2.3 25.7 1.0
C2 A:G56502 2.7 22.3 1.0
O A:ALA330 2.8 18.3 1.0
C3 A:G56502 3.3 25.5 1.0
N A:ALA330 3.4 16.2 1.0
C A:ALA328 3.4 19.6 1.0
N A:PRO329 3.5 15.4 1.0
C1 A:G56502 3.5 26.6 1.0
O A:HOH809 3.5 19.6 1.0
CB A:ALA328 3.6 17.5 1.0
CD A:PRO329 3.7 16.9 1.0
CA A:ALA328 3.7 16.8 1.0
C A:ALA330 3.8 17.9 1.0
O A:ALA328 4.0 21.4 1.0
CA A:ALA330 4.2 15.0 1.0
C4 A:G56502 4.3 24.7 1.0
C A:PRO329 4.5 16.8 1.0
C6 A:G56502 4.5 26.9 1.0
CA A:PRO329 4.5 15.4 1.0
CG A:PRO329 4.7 17.9 1.0
CB A:ALA330 4.7 16.4 1.0
O A:LEU437 4.8 22.2 1.0
C5 A:G56502 4.9 24.9 1.0

Fluorine binding site 3 out of 6 in 7ckn

Go back to Fluorine Binding Sites List in 7ckn
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 Isopropylamine


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 Isopropylamine 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 24.5 1.0
F1 A:G56502 2.1 28.8 1.0
F2 A:G56502 2.2 28.2 1.0
O2 A:G56502 2.3 25.7 1.0
C2 A:G56502 3.1 22.3 1.0
C3 A:G56502 3.1 25.5 1.0
O A:LEU437 3.1 22.2 1.0
CB A:ALA328 3.5 17.5 1.0
CG A:LEU437 3.6 21.7 1.0
CA A:ALA328 3.6 16.8 1.0
CD1 A:LEU437 3.8 24.1 1.0
CD A:PRO329 3.9 16.9 1.0
C A:LEU437 4.0 21.0 1.0
CG2 A:THR438 4.0 24.3 1.0
C A:ALA328 4.2 19.6 1.0
CD2 A:LEU437 4.3 22.5 1.0
N A:PRO329 4.3 15.4 1.0
C1 A:G56502 4.4 26.6 1.0
C4 A:G56502 4.4 24.7 1.0
C3 A:G4O503 4.5 19.3 1.0
CB A:LEU437 4.7 22.4 1.0
N A:THR438 4.7 21.5 1.0
CA A:THR438 4.7 18.1 1.0
CA A:LEU437 4.8 18.2 1.0
O A:THR327 4.8 17.7 0.6
N A:ALA328 4.9 16.9 1.0
O A:THR327 4.9 17.6 0.4
CZ A:PHE87 4.9 18.9 1.0
O A:HOH809 5.0 19.6 1.0

Fluorine binding site 4 out of 6 in 7ckn

Go back to Fluorine Binding Sites List in 7ckn
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 Isopropylamine


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

b:25.9
occ:1.00
 F1 B:G56502 0.0 25.9 1.0
C8 B:G56502 1.3 21.7 1.0
O2 B:G56502 2.1 22.6 1.0
F3 B:G56502 2.1 22.0 1.0
F2 B:G56502 2.2 23.6 1.0
O B:HOH788 3.3 18.9 1.0
CZ B:PHE87 3.4 20.6 1.0
C2 B:G56502 3.4 22.3 1.0
C3 B:G4O503 3.5 18.6 1.0
CE1 B:PHE87 3.5 18.0 1.0
CB B:ALA328 3.9 20.3 1.0
O B:ALA330 4.2 20.9 1.0
C1 B:G56502 4.2 24.0 1.0
C3 B:G56502 4.3 25.7 1.0
CE2 B:PHE87 4.6 19.7 1.0
CA B:ALA328 4.6 17.6 1.0
CD1 B:LEU437 4.6 25.1 1.0
CBA B:HEM501 4.6 15.3 0.5
CG B:LEU437 4.6 21.3 1.0
C2 B:G4O503 4.6 16.9 1.0
CD1 B:LEU75 4.7 18.4 1.0
CBD B:HEM501 4.8 17.2 0.5
CD2 B:LEU437 4.8 21.4 1.0
CD1 B:PHE87 4.9 15.2 1.0

Fluorine binding site 5 out of 6 in 7ckn

Go back to Fluorine Binding Sites List in 7ckn
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 Isopropylamine


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

b:23.6
occ:1.00
 F2 B:G56502 0.0 23.6 1.0
C8 B:G56502 1.4 21.7 1.0
F3 B:G56502 2.1 22.0 1.0
F1 B:G56502 2.2 25.9 1.0
O2 B:G56502 2.3 22.6 1.0
C2 B:G56502 2.7 22.3 1.0
O B:ALA330 2.8 20.9 1.0
C1 B:G56502 3.2 24.0 1.0
N B:PRO329 3.5 17.5 1.0
CD B:PRO329 3.5 19.6 1.0
C B:ALA328 3.5 19.7 1.0
N B:ALA330 3.5 17.1 1.0
C3 B:G56502 3.5 25.7 1.0
O B:HOH788 3.6 18.9 1.0
CB B:ALA328 3.6 20.3 1.0
CA B:ALA328 3.7 17.6 1.0
C B:ALA330 3.8 19.9 1.0
O B:ALA328 4.1 20.7 1.0
CA B:ALA330 4.2 19.4 1.0
C6 B:G56502 4.3 22.6 1.0
CG B:PRO329 4.5 22.3 1.0
C B:PRO329 4.5 19.0 1.0
CA B:PRO329 4.5 18.6 1.0
C4 B:G56502 4.6 26.6 1.0
O B:LEU437 4.7 23.3 1.0
CB B:ALA330 4.7 19.1 1.0
C5 B:G56502 4.9 24.8 1.0

Fluorine binding site 6 out of 6 in 7ckn

Go back to Fluorine Binding Sites List in 7ckn
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 Isopropylamine


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

b:22.0
occ:1.00
 F3 B:G56502 0.0 22.0 1.0
C8 B:G56502 1.3 21.7 1.0
F2 B:G56502 2.1 23.6 1.0
F1 B:G56502 2.1 25.9 1.0
O2 B:G56502 2.2 22.6 1.0
C1 B:G56502 3.0 24.0 1.0
C2 B:G56502 3.0 22.3 1.0
O B:LEU437 3.1 23.3 1.0
CG B:LEU437 3.6 21.3 1.0
CB B:ALA328 3.7 20.3 1.0
CA B:ALA328 3.7 17.6 1.0
CD B:PRO329 3.7 19.6 1.0
CD1 B:LEU437 3.9 25.1 1.0
C B:LEU437 4.0 20.5 1.0
CG2 B:THR438 4.1 21.3 1.0
C B:ALA328 4.3 19.7 1.0
C3 B:G56502 4.3 25.7 1.0
N B:PRO329 4.3 17.5 1.0
C6 B:G56502 4.3 22.6 1.0
CD2 B:LEU437 4.3 21.4 1.0
C3 B:G4O503 4.5 18.6 1.0
CB B:LEU437 4.7 20.2 1.0
N B:THR438 4.8 20.2 1.0
CA B:LEU437 4.8 21.9 1.0
CA B:THR438 4.8 20.2 1.0
O B:HOH788 4.9 18.9 1.0
CZ B:PHE87 4.9 20.6 1.0
O B:ALA330 4.9 20.9 1.0
CG B:PRO329 5.0 22.3 1.0
N B:ALA328 5.0 18.5 1.0
O B:THR327 5.0 20.9 0.4

Reference:

O.Shoji, J.K.Stanfield. Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy)Phenoxy]}Acetoyl-L-Phenylalanine in Complex with Isopropylamine at 1.55 Angstrom Resolution To Be Published.
Page generated: Fri Aug 2 06:10:54 2024

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