Atomistry » Fluorine » PDB 7bjd-7cky » 7ckn
Atomistry »
  Fluorine »
    PDB 7bjd-7cky »
      7ckn »

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: Tue Jul 15 18:56:32 2025

Last articles

Mg in 4ZX6
Mg in 4ZS9
Mg in 4ZWG
Mg in 4ZWE
Mg in 4ZX4
Mg in 4ZX3
Mg in 4ZW7
Mg in 4ZW6
Mg in 4ZW5
Mg in 4ZV4
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy