Atomistry » Fluorine » PDB 6no9-6oab » 6o5y
Atomistry »
  Fluorine »
    PDB 6no9-6oab »
      6o5y »

Fluorine in PDB 6o5y: Structure of Human Cytochrome P450 1A1 with 5-Amino-N-(5-((4R,5R)-4- Amino-5-Fluoroazepan-1-Yl)-1-Methyl-1H-Pyrazol-4-Yl)-2-(2,6- Difluorophenyl)Thiazole-4-Carboxamide)

Enzymatic activity of Structure of Human Cytochrome P450 1A1 with 5-Amino-N-(5-((4R,5R)-4- Amino-5-Fluoroazepan-1-Yl)-1-Methyl-1H-Pyrazol-4-Yl)-2-(2,6- Difluorophenyl)Thiazole-4-Carboxamide)

All present enzymatic activity of Structure of Human Cytochrome P450 1A1 with 5-Amino-N-(5-((4R,5R)-4- Amino-5-Fluoroazepan-1-Yl)-1-Methyl-1H-Pyrazol-4-Yl)-2-(2,6- Difluorophenyl)Thiazole-4-Carboxamide):
1.14.14.1;

Protein crystallography data

The structure of Structure of Human Cytochrome P450 1A1 with 5-Amino-N-(5-((4R,5R)-4- Amino-5-Fluoroazepan-1-Yl)-1-Methyl-1H-Pyrazol-4-Yl)-2-(2,6- Difluorophenyl)Thiazole-4-Carboxamide), PDB code: 6o5y was solved by A.G.Bart, E.E.Scott, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.32 / 3.17
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 65.147, 195.897, 236.976, 90.00, 90.00, 90.00
R / Rfree (%) 24 / 26.7

Other elements in 6o5y:

The structure of Structure of Human Cytochrome P450 1A1 with 5-Amino-N-(5-((4R,5R)-4- Amino-5-Fluoroazepan-1-Yl)-1-Methyl-1H-Pyrazol-4-Yl)-2-(2,6- Difluorophenyl)Thiazole-4-Carboxamide) also contains other interesting chemical elements:

Iron (Fe) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Human Cytochrome P450 1A1 with 5-Amino-N-(5-((4R,5R)-4- Amino-5-Fluoroazepan-1-Yl)-1-Methyl-1H-Pyrazol-4-Yl)-2-(2,6- Difluorophenyl)Thiazole-4-Carboxamide) (pdb code 6o5y). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of Human Cytochrome P450 1A1 with 5-Amino-N-(5-((4R,5R)-4- Amino-5-Fluoroazepan-1-Yl)-1-Methyl-1H-Pyrazol-4-Yl)-2-(2,6- Difluorophenyl)Thiazole-4-Carboxamide), PDB code: 6o5y:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6o5y

Go back to Fluorine Binding Sites List in 6o5y
Fluorine binding site 1 out of 3 in the Structure of Human Cytochrome P450 1A1 with 5-Amino-N-(5-((4R,5R)-4- Amino-5-Fluoroazepan-1-Yl)-1-Methyl-1H-Pyrazol-4-Yl)-2-(2,6- Difluorophenyl)Thiazole-4-Carboxamide)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Human Cytochrome P450 1A1 with 5-Amino-N-(5-((4R,5R)-4- Amino-5-Fluoroazepan-1-Yl)-1-Methyl-1H-Pyrazol-4-Yl)-2-(2,6- Difluorophenyl)Thiazole-4-Carboxamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:0.6
occ:1.00
 F21 A:KUV602 0.0 0.6 1.0
C20 A:KUV602 1.3 0.2 1.0
C19 A:KUV602 2.3 0.1 1.0
C15 A:KUV602 2.4 0.8 1.0
H6 A:KUV602 2.5 0.6 1.0
HD21 A:LEU254 2.8 0.4 1.0
HD22 A:LEU254 2.8 0.4 1.0
HB2 A:ASN221 2.8 0.1 1.0
OD1 A:ASN221 2.9 0.5 1.0
C13 A:KUV602 2.9 99.9 1.0
CG A:ASN221 3.0 0.2 1.0
N14 A:KUV602 3.0 97.8 1.0
CD2 A:LEU254 3.1 95.1 1.0
CB A:ASN221 3.3 0.4 1.0
HD23 A:LEU254 3.4 0.4 1.0
ND2 A:ASN221 3.5 0.9 1.0
C16 A:KUV602 3.5 0.8 1.0
C18 A:KUV602 3.6 0.1 1.0
HB3 A:ASN221 3.6 0.1 1.0
HD22 A:ASN221 3.8 0.1 1.0
HD21 A:ASN221 3.9 0.1 1.0
C17 A:KUV602 4.1 0.2 1.0
H5 A:KUV602 4.3 0.6 1.0
HA2 A:GLY225 4.4 0.2 1.0
HB2 A:ASN223 4.5 0.4 1.0
C10 A:KUV602 4.5 92.2 1.0
CG A:LEU254 4.5 90.5 1.0
HD13 A:LEU254 4.6 0.6 1.0
HD11 A:LEU254 4.6 0.6 1.0
S12 A:KUV602 4.6 95.5 1.0
F22 A:KUV602 4.7 0.7 1.0
CA A:ASN221 4.7 0.2 1.0
H A:ASN223 4.7 0.1 1.0
CD1 A:LEU254 4.8 93.6 1.0
H A:GLY225 5.0 0.4 1.0
H4 A:KUV602 5.0 0.9 1.0
HA A:ASN221 5.0 0.5 1.0

Fluorine binding site 2 out of 3 in 6o5y

Go back to Fluorine Binding Sites List in 6o5y
Fluorine binding site 2 out of 3 in the Structure of Human Cytochrome P450 1A1 with 5-Amino-N-(5-((4R,5R)-4- Amino-5-Fluoroazepan-1-Yl)-1-Methyl-1H-Pyrazol-4-Yl)-2-(2,6- Difluorophenyl)Thiazole-4-Carboxamide)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Human Cytochrome P450 1A1 with 5-Amino-N-(5-((4R,5R)-4- Amino-5-Fluoroazepan-1-Yl)-1-Methyl-1H-Pyrazol-4-Yl)-2-(2,6- Difluorophenyl)Thiazole-4-Carboxamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:0.7
occ:1.00
 F22 A:KUV602 0.0 0.7 1.0
C16 A:KUV602 1.3 0.8 1.0
C17 A:KUV602 2.3 0.2 1.0
C15 A:KUV602 2.3 0.8 1.0
H4 A:KUV602 2.5 0.9 1.0
HA2 A:GLY225 2.6 0.2 1.0
HG22 A:VAL227 2.6 99.6 1.0
HD1 A:PHE251 2.7 1.0 1.0
S12 A:KUV602 2.9 95.5 1.0
C13 A:KUV602 3.0 99.9 1.0
HG21 A:VAL227 3.2 99.6 1.0
CG2 A:VAL227 3.3 81.9 1.0
H A:VAL227 3.3 0.8 1.0
CD1 A:PHE251 3.4 85.6 1.0
CA A:GLY225 3.4 99.9 1.0
HG13 A:VAL227 3.5 0.7 1.0
C20 A:KUV602 3.5 0.2 1.0
C18 A:KUV602 3.6 0.1 1.0
H A:GLU226 3.6 0.6 1.0
C A:GLY225 3.7 92.1 1.0
H A:GLY225 3.7 0.4 1.0
HE1 A:PHE251 3.7 0.6 1.0
N A:GLU226 3.8 91.1 1.0
HB2 A:PHE251 3.8 0.2 1.0
CE1 A:PHE251 3.9 82.8 1.0
N A:VAL227 4.0 82.9 1.0
HG23 A:VAL227 4.0 99.6 1.0
HG23 A:VAL228 4.0 95.0 1.0
N A:GLY225 4.0 0.8 1.0
C19 A:KUV602 4.0 0.1 1.0
HA3 A:GLY225 4.1 0.2 1.0
CB A:VAL227 4.2 80.4 1.0
CG1 A:VAL227 4.3 83.7 1.0
N14 A:KUV602 4.3 97.8 1.0
H A:VAL228 4.3 94.1 1.0
CG A:PHE251 4.3 84.3 1.0
H5 A:KUV602 4.3 0.6 1.0
O A:GLY225 4.3 85.1 1.0
CB A:PHE251 4.5 85.8 1.0
HD1 A:PHE224 4.6 0.9 1.0
HG11 A:VAL227 4.6 0.7 1.0
C11 A:KUV602 4.6 93.4 1.0
CA A:VAL227 4.6 78.8 1.0
F21 A:KUV602 4.7 0.6 1.0
HE1 A:PHE224 4.8 0.5 1.0
C A:GLU226 4.8 82.4 1.0
N A:VAL228 4.9 77.3 1.0
CA A:GLU226 4.9 86.6 1.0
HA A:PHE251 4.9 0.7 1.0
CG2 A:VAL228 5.0 78.1 1.0
H6 A:KUV602 5.0 0.6 1.0

Fluorine binding site 3 out of 3 in 6o5y

Go back to Fluorine Binding Sites List in 6o5y
Fluorine binding site 3 out of 3 in the Structure of Human Cytochrome P450 1A1 with 5-Amino-N-(5-((4R,5R)-4- Amino-5-Fluoroazepan-1-Yl)-1-Methyl-1H-Pyrazol-4-Yl)-2-(2,6- Difluorophenyl)Thiazole-4-Carboxamide)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Human Cytochrome P450 1A1 with 5-Amino-N-(5-((4R,5R)-4- Amino-5-Fluoroazepan-1-Yl)-1-Methyl-1H-Pyrazol-4-Yl)-2-(2,6- Difluorophenyl)Thiazole-4-Carboxamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:66.6
occ:1.00
 F33 A:KUV602 0.0 66.6 1.0
C29 A:KUV602 1.4 69.2 1.0
H30 A:KUV602 1.9 84.3 1.0
C31 A:KUV602 2.3 69.2 1.0
C27 A:KUV602 2.4 70.5 1.0
H12 A:KUV602 2.4 84.3 1.0
H11 A:KUV602 2.5 84.3 1.0
HD13 A:ILE386 2.5 71.9 1.0
H18 A:KUV602 2.5 83.1 1.0
N34 A:KUV602 2.7 68.2 1.0
H28 A:KUV602 2.7 85.8 1.0
HD21 A:LEU496 3.3 81.2 1.0
CD1 A:ILE386 3.5 58.8 1.0
H19 A:KUV602 3.5 83.1 1.0
C26 A:KUV602 3.7 72.9 1.0
HG13 A:ILE386 3.8 68.1 1.0
HD11 A:ILE386 3.8 71.9 1.0
C32 A:KUV602 3.9 72.5 1.0
C1A A:HEM601 3.9 60.2 1.0
HZ A:PHE123 3.9 81.9 1.0
H7 A:KUV602 4.0 91.0 1.0
CHA A:HEM601 4.0 60.9 1.0
HD11 A:LEU496 4.1 78.1 1.0
HD12 A:ILE386 4.1 71.9 1.0
CG1 A:ILE386 4.1 55.7 1.0
NA A:HEM601 4.2 60.1 1.0
H10 A:KUV602 4.2 88.8 1.0
CD2 A:LEU496 4.2 66.6 1.0
C4D A:HEM601 4.2 62.1 1.0
C25 A:KUV602 4.3 74.8 1.0
HG12 A:ILE386 4.3 68.1 1.0
H13 A:KUV602 4.3 88.3 1.0
C2A A:HEM601 4.3 58.6 1.0
HHA A:HEM601 4.3 74.3 1.0
H9 A:KUV602 4.4 88.8 1.0
H14 A:KUV602 4.4 88.3 1.0
HAAA A:HEM601 4.4 69.5 1.0
N24 A:KUV602 4.6 76.4 1.0
HB2 A:ALA317 4.6 84.7 1.0
ND A:HEM601 4.6 62.4 1.0
HD22 A:LEU496 4.6 81.2 1.0
CZ A:PHE123 4.6 67.2 1.0
C4A A:HEM601 4.7 58.8 1.0
HD23 A:LEU496 4.7 81.2 1.0
C3A A:HEM601 4.8 58.2 1.0
HB1 A:ALA317 4.8 84.7 1.0
FE A:HEM601 4.8 58.8 1.0
HADA A:HEM601 4.8 78.4 1.0
CAA A:HEM601 4.8 56.9 1.0
C3D A:HEM601 4.9 63.5 1.0
CD1 A:LEU496 4.9 64.0 1.0
HG A:LEU496 4.9 80.0 1.0
HAA A:HEM601 5.0 69.5 1.0
CG A:LEU496 5.0 65.6 1.0
HA A:ALA317 5.0 87.4 1.0

Reference:

A.G.Bart, R.H.Takahashi, X.Wang, E.E.Scott. Human Cytochrome P450 1A1 Adapts Active Site For Atypical Nonplanar Substrate. Drug Metab.Dispos. 2019.
ISSN: ESSN 1521-009X
PubMed: 31757797
DOI: 10.1124/DMD.119.089607
Page generated: Thu Aug 1 23:21:15 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy