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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

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