Iron 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:

Fluorine (F) 3 atoms

Iron Binding Sites:

The binding sites of Iron 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 Iron atom.
In total 4 binding sites of Iron 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 Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 6o5y

Go back to Iron Binding Sites List in 6o5y
Iron binding site 1 out of 4 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 Iron with other atoms in the Fe 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:Fe601

b:58.8
occ:1.00
 FE A:HEM601 0.0 58.8 1.0
NA A:HEM601 2.0 60.1 1.0
NC A:HEM601 2.0 63.4 1.0
NB A:HEM601 2.0 60.2 1.0
ND A:HEM601 2.1 62.4 1.0
SG A:CYS457 2.8 67.0 1.0
C4A A:HEM601 3.0 58.8 1.0
C1B A:HEM601 3.0 59.8 1.0
C4C A:HEM601 3.0 64.6 1.0
HB2 A:CYS457 3.0 75.9 1.0
C1A A:HEM601 3.0 60.2 1.0
C1C A:HEM601 3.1 63.6 1.0
C4B A:HEM601 3.1 61.1 1.0
C1D A:HEM601 3.1 63.3 1.0
C4D A:HEM601 3.1 62.1 1.0
CHB A:HEM601 3.4 58.7 1.0
CHD A:HEM601 3.4 64.5 1.0
CB A:CYS457 3.4 62.2 1.0
CHC A:HEM601 3.4 62.0 1.0
CHA A:HEM601 3.5 60.9 1.0
HA A:CYS457 3.7 76.2 1.0
HB1 A:ALA317 4.0 84.7 1.0
CA A:CYS457 4.1 62.5 1.0
C3A A:HEM601 4.2 58.2 1.0
C3C A:HEM601 4.2 65.7 1.0
C2A A:HEM601 4.2 58.6 1.0
C2B A:HEM601 4.2 60.1 1.0
C2C A:HEM601 4.3 65.3 1.0
HB3 A:CYS457 4.3 75.9 1.0
H A:GLY459 4.3 81.6 1.0
C3B A:HEM601 4.3 60.5 1.0
C2D A:HEM601 4.3 63.8 1.0
C3D A:HEM601 4.3 63.5 1.0
HHB A:HEM601 4.3 71.7 1.0
HHD A:HEM601 4.4 78.6 1.0
HHC A:HEM601 4.4 75.7 1.0
HG21 A:THR321 4.4 77.7 1.0
HHA A:HEM601 4.4 74.3 1.0
H A:ILE458 4.5 79.6 1.0
HD2 A:PHE450 4.6 75.0 1.0
H18 A:KUV602 4.6 83.1 1.0
H28 A:KUV602 4.6 85.8 1.0
HG1 A:THR321 4.7 78.8 1.0
F33 A:KUV602 4.8 66.6 1.0
CB A:ALA317 4.9 69.5 1.0
H12 A:KUV602 4.9 84.3 1.0
N A:ILE458 5.0 65.3 1.0

Iron binding site 2 out of 4 in 6o5y

Go back to Iron Binding Sites List in 6o5y
Iron binding site 2 out of 4 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 Iron with other atoms in the Fe 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
B:Fe601

b:51.3
occ:1.00
 FE B:HEM601 0.0 51.3 1.0
NA B:HEM601 2.0 50.5 1.0
NB B:HEM601 2.0 51.5 1.0
NC B:HEM601 2.0 51.6 1.0
ND B:HEM601 2.0 51.2 1.0
SG B:CYS457 2.7 52.9 1.0
C1B B:HEM601 3.0 52.8 1.0
C4A B:HEM601 3.0 51.5 1.0
C1A B:HEM601 3.0 51.5 1.0
C1D B:HEM601 3.0 51.1 1.0
C4B B:HEM601 3.0 52.8 1.0
C4D B:HEM601 3.1 50.1 1.0
C1C B:HEM601 3.1 52.4 1.0
C4C B:HEM601 3.1 52.0 1.0
CHB B:HEM601 3.4 52.0 1.0
CHA B:HEM601 3.4 50.2 1.0
CHD B:HEM601 3.4 51.4 1.0
CHC B:HEM601 3.4 52.3 1.0
HB2 B:CYS457 3.6 64.5 1.0
CB B:CYS457 3.7 52.7 1.0
HA B:CYS457 3.9 64.2 1.0
HB1 B:ALA317 4.1 66.5 1.0
C2D B:HEM601 4.2 50.5 1.0
C3D B:HEM601 4.3 50.4 1.0
C2B B:HEM601 4.3 52.4 1.0
C3A B:HEM601 4.3 51.3 1.0
C3B B:HEM601 4.3 52.0 1.0
C2A B:HEM601 4.3 51.1 1.0
C2C B:HEM601 4.3 52.5 1.0
C3C B:HEM601 4.3 52.4 1.0
H B:GLY459 4.3 65.0 1.0
CA B:CYS457 4.3 52.5 1.0
HHB B:HEM601 4.4 63.6 1.0
HHA B:HEM601 4.4 61.5 1.0
HHD B:HEM601 4.4 62.9 1.0
HHC B:HEM601 4.4 64.0 1.0
HB3 B:CYS457 4.5 64.5 1.0
HG22 B:THR321 4.6 66.1 1.0
H B:ILE458 4.6 64.1 1.0
HD2 B:PHE450 4.7 66.5 1.0
HB3 B:ALA317 4.9 66.5 1.0
CB B:ALA317 4.9 54.4 1.0
HA3 B:GLY459 4.9 66.3 1.0

Iron binding site 3 out of 4 in 6o5y

Go back to Iron Binding Sites List in 6o5y
Iron binding site 3 out of 4 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 Iron with other atoms in the Fe 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
C:Fe601

b:72.6
occ:1.00
 FE C:HEM601 0.0 72.6 1.0
NA C:HEM601 2.0 73.2 1.0
ND C:HEM601 2.0 74.9 1.0
NB C:HEM601 2.0 71.7 1.0
NC C:HEM601 2.0 73.4 1.0
SG C:CYS457 2.9 72.9 1.0
HG C:CYS457 3.0 88.8 1.0
C1A C:HEM601 3.0 75.0 1.0
C1D C:HEM601 3.0 75.4 1.0
C4A C:HEM601 3.0 73.0 1.0
C4B C:HEM601 3.1 71.4 1.0
C4C C:HEM601 3.1 74.2 1.0
C1B C:HEM601 3.1 71.4 1.0
C4D C:HEM601 3.1 76.3 1.0
C1C C:HEM601 3.1 73.0 1.0
HB2 C:CYS457 3.3 91.7 1.0
CHA C:HEM601 3.4 76.5 1.0
CHD C:HEM601 3.4 75.0 1.0
CHB C:HEM601 3.4 72.0 1.0
CHC C:HEM601 3.4 71.8 1.0
CB C:CYS457 3.7 75.3 1.0
HA C:CYS457 3.9 94.6 1.0
HB1 C:ALA317 4.0 97.0 1.0
C2A C:HEM601 4.2 75.8 1.0
C3A C:HEM601 4.2 74.1 1.0
C2D C:HEM601 4.3 77.3 1.0
C3B C:HEM601 4.3 70.4 1.0
C2B C:HEM601 4.3 70.5 1.0
C2C C:HEM601 4.3 73.9 1.0
C3D C:HEM601 4.3 78.6 1.0
C3C C:HEM601 4.3 74.5 1.0
H C:GLY459 4.4 92.0 1.0
CA C:CYS457 4.4 77.8 1.0
HG21 C:THR321 4.4 89.5 1.0
HHA C:HEM601 4.4 93.1 1.0
HHD C:HEM601 4.4 91.3 1.0
HHC C:HEM601 4.4 87.4 1.0
HHB C:HEM601 4.4 87.7 1.0
H C:ILE458 4.4 93.7 1.0
HB3 C:CYS457 4.5 91.7 1.0
HD2 C:PHE450 4.8 87.0 1.0
HB3 C:ALA317 4.8 97.0 1.0
CB C:ALA317 4.8 79.8 1.0
O C:ALA317 4.9 77.5 1.0

Iron binding site 4 out of 4 in 6o5y

Go back to Iron Binding Sites List in 6o5y
Iron binding site 4 out of 4 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 Iron with other atoms in the Fe binding site number 4 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
D:Fe601

b:80.6
occ:1.00
 FE D:HEM601 0.0 80.6 1.0
ND D:HEM601 2.0 82.2 1.0
NA D:HEM601 2.0 81.1 1.0
NB D:HEM601 2.0 80.8 1.0
NC D:HEM601 2.1 82.3 1.0
C4D D:HEM601 3.0 82.8 1.0
C1D D:HEM601 3.0 82.6 1.0
C1A D:HEM601 3.0 82.3 1.0
HB2 D:CYS457 3.0 0.8 1.0
C4B D:HEM601 3.0 80.7 1.0
C1B D:HEM601 3.1 80.8 1.0
C4A D:HEM601 3.1 81.2 1.0
C1C D:HEM601 3.1 82.0 1.0
C4C D:HEM601 3.1 82.8 1.0
SG D:CYS457 3.2 86.1 1.0
HG D:CYS457 3.3 0.6 1.0
CHA D:HEM601 3.4 82.9 1.0
CHC D:HEM601 3.4 80.6 1.0
CHD D:HEM601 3.4 82.9 1.0
CHB D:HEM601 3.4 80.8 1.0
CB D:CYS457 3.5 83.8 1.0
HA D:CYS457 3.7 0.8 1.0
HB1 D:ALA317 3.9 0.7 1.0
CA D:CYS457 4.2 84.7 1.0
C2D D:HEM601 4.2 83.8 1.0
C3D D:HEM601 4.2 84.5 1.0
H D:ILE458 4.3 0.4 1.0
C3B D:HEM601 4.3 80.3 1.0
C2B D:HEM601 4.3 80.6 1.0
C2A D:HEM601 4.3 82.5 1.0
C3A D:HEM601 4.3 81.7 1.0
C2C D:HEM601 4.3 82.8 1.0
C3C D:HEM601 4.3 83.6 1.0
HG21 D:THR321 4.3 97.2 1.0
HHA D:HEM601 4.4 0.7 1.0
HB3 D:CYS457 4.4 0.8 1.0
HHC D:HEM601 4.4 98.0 1.0
HHD D:HEM601 4.4 0.8 1.0
HHB D:HEM601 4.4 98.2 1.0
H D:GLY459 4.4 0.7 1.0
HG1 D:THR321 4.5 0.2 1.0
HD2 D:PHE450 4.6 0.5 1.0
CB D:ALA317 4.8 86.2 1.0
N D:ILE458 4.8 85.1 1.0
HB2 D:ALA317 4.9 0.7 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: Sun Dec 13 16:46:59 2020

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