Atomistry » Fluorine » PDB 7bj6-7ckn » 7ckn
Atomistry »
  Fluorine »
    PDB 7bj6-7ckn »
      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: Fri Aug 2 06:10:54 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy