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Iron in PDB 4wpd: X-Ray Crystal Structure of CYP119 Complexed with 4-(4-Flourophenyl)- 1H-Imidazole

Enzymatic activity of X-Ray Crystal Structure of CYP119 Complexed with 4-(4-Flourophenyl)- 1H-Imidazole

All present enzymatic activity of X-Ray Crystal Structure of CYP119 Complexed with 4-(4-Flourophenyl)- 1H-Imidazole:
1.11.1.7;

Protein crystallography data

The structure of X-Ray Crystal Structure of CYP119 Complexed with 4-(4-Flourophenyl)- 1H-Imidazole, PDB code: 4wpd was solved by Y.Madrona, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.42 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 78.801, 95.458, 106.715, 90.00, 90.00, 90.00
R / Rfree (%) 15.7 / 19.9

Other elements in 4wpd:

The structure of X-Ray Crystal Structure of CYP119 Complexed with 4-(4-Flourophenyl)- 1H-Imidazole also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Iron Binding Sites:

The binding sites of Iron atom in the X-Ray Crystal Structure of CYP119 Complexed with 4-(4-Flourophenyl)- 1H-Imidazole (pdb code 4wpd). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the X-Ray Crystal Structure of CYP119 Complexed with 4-(4-Flourophenyl)- 1H-Imidazole, PDB code: 4wpd:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4wpd

Go back to Iron Binding Sites List in 4wpd
Iron binding site 1 out of 2 in the X-Ray Crystal Structure of CYP119 Complexed with 4-(4-Flourophenyl)- 1H-Imidazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of X-Ray Crystal Structure of CYP119 Complexed with 4-(4-Flourophenyl)- 1H-Imidazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe402

b:9.0
occ:1.00
FE A:HEM402 0.0 9.0 1.0
N1 A:3SQ401 2.0 10.5 1.0
NB A:HEM402 2.0 9.2 1.0
NC A:HEM402 2.0 9.6 1.0
NA A:HEM402 2.1 7.2 1.0
ND A:HEM402 2.1 9.4 1.0
SG A:CYS317 2.3 8.8 1.0
C2 A:3SQ401 3.0 9.2 1.0
C5 A:3SQ401 3.0 10.2 1.0
C4B A:HEM402 3.0 9.2 1.0
C4C A:HEM402 3.0 11.3 1.0
C1B A:HEM402 3.1 8.6 1.0
C4A A:HEM402 3.1 7.4 1.0
C1C A:HEM402 3.1 9.4 1.0
C1D A:HEM402 3.1 11.1 1.0
C1A A:HEM402 3.1 7.9 1.0
C4D A:HEM402 3.1 9.7 1.0
CB A:CYS317 3.4 7.5 1.0
CHC A:HEM402 3.4 7.9 1.0
CHB A:HEM402 3.4 7.8 1.0
CHD A:HEM402 3.4 7.6 1.0
CHA A:HEM402 3.5 8.3 1.0
N3 A:3SQ401 4.2 11.7 1.0
CA A:CYS317 4.2 8.3 1.0
C4 A:3SQ401 4.2 8.3 1.0
C3B A:HEM402 4.3 7.2 1.0
C3C A:HEM402 4.3 7.9 1.0
C2B A:HEM402 4.3 8.3 1.0
C2C A:HEM402 4.3 8.2 1.0
C3A A:HEM402 4.3 7.9 1.0
C2A A:HEM402 4.3 8.9 1.0
C2D A:HEM402 4.3 7.8 1.0
C3D A:HEM402 4.3 7.3 1.0
N A:GLY319 4.7 10.0 1.0
C A:CYS317 4.8 8.5 1.0
N A:LEU318 4.9 9.8 1.0

Iron binding site 2 out of 2 in 4wpd

Go back to Iron Binding Sites List in 4wpd
Iron binding site 2 out of 2 in the X-Ray Crystal Structure of CYP119 Complexed with 4-(4-Flourophenyl)- 1H-Imidazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of X-Ray Crystal Structure of CYP119 Complexed with 4-(4-Flourophenyl)- 1H-Imidazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe401

b:9.1
occ:1.00
FE B:HEM401 0.0 9.1 1.0
N1 B:3SQ402 2.0 8.2 1.0
NB B:HEM401 2.0 8.5 1.0
NC B:HEM401 2.0 8.8 1.0
ND B:HEM401 2.1 9.4 1.0
NA B:HEM401 2.1 8.6 1.0
SG B:CYS317 2.3 8.7 1.0
C5 B:3SQ402 3.0 8.9 1.0
C4B B:HEM401 3.0 10.5 1.0
C2 B:3SQ402 3.1 9.1 1.0
C4D B:HEM401 3.1 7.8 1.0
C1C B:HEM401 3.1 8.3 1.0
C4C B:HEM401 3.1 9.9 1.0
C1A B:HEM401 3.1 8.7 1.0
C1B B:HEM401 3.1 9.3 1.0
C1D B:HEM401 3.1 10.9 1.0
C4A B:HEM401 3.1 10.1 1.0
CB B:CYS317 3.3 8.5 1.0
CHC B:HEM401 3.4 7.2 1.0
CHA B:HEM401 3.4 10.2 1.0
CHD B:HEM401 3.5 7.2 1.0
CHB B:HEM401 3.5 10.4 1.0
CA B:CYS317 4.1 12.1 1.0
N3 B:3SQ402 4.2 10.1 1.0
C4 B:3SQ402 4.2 12.2 1.0
C3B B:HEM401 4.3 7.0 1.0
C3C B:HEM401 4.3 9.9 1.0
C2B B:HEM401 4.3 6.8 1.0
C2C B:HEM401 4.3 10.3 1.0
C3D B:HEM401 4.3 6.9 1.0
C2A B:HEM401 4.3 10.9 1.0
C3A B:HEM401 4.3 8.0 1.0
C2D B:HEM401 4.3 7.5 1.0
N B:GLY319 4.7 10.9 1.0
C B:CYS317 4.7 11.0 1.0
N B:LEU318 4.8 9.3 1.0

Reference:

D.Basudhar, Y.Madrona, S.Kandel, J.N.Lampe, P.Ortiz De Montellano. Two Dimentional uc(Nmr) and X-Ray Analysis of CYP119 Ligand Dependent Conformational Dynamics To Be Published.
Page generated: Sun Dec 13 15:51:13 2020

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