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Iron in PDB 7m0f: Dhp B in Complex with 4-Bromophenol Ligand

Protein crystallography data

The structure of Dhp B in Complex with 4-Bromophenol Ligand, PDB code: 7m0f was solved by L.M.Carey, R.A.Ghiladi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.82 / 1.48
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 59.641, 67.489, 67.747, 90, 90, 90
R / Rfree (%) 17.8 / 21.5

Other elements in 7m0f:

The structure of Dhp B in Complex with 4-Bromophenol Ligand also contains other interesting chemical elements:

Bromine (Br) 2 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Dhp B in Complex with 4-Bromophenol Ligand (pdb code 7m0f). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Dhp B in Complex with 4-Bromophenol Ligand, PDB code: 7m0f:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 7m0f

Go back to Iron Binding Sites List in 7m0f
Iron binding site 1 out of 2 in the Dhp B in Complex with 4-Bromophenol Ligand


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Dhp B in Complex with 4-Bromophenol Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe201

b:15.3
occ:1.00
FE A:HEM201 0.0 15.3 1.0
NC A:HEM201 2.0 15.3 1.0
NA A:HEM201 2.1 16.4 1.0
ND A:HEM201 2.1 13.4 1.0
NB A:HEM201 2.1 12.2 1.0
NE2 A:HIS89 2.2 14.1 1.0
C1C A:HEM201 3.0 11.2 1.0
C4C A:HEM201 3.1 15.2 1.0
C1A A:HEM201 3.1 13.7 1.0
C4A A:HEM201 3.1 15.4 1.0
C4B A:HEM201 3.1 13.2 1.0
C1D A:HEM201 3.1 15.8 1.0
C4D A:HEM201 3.1 15.1 1.0
C1B A:HEM201 3.1 12.2 1.0
CD2 A:HIS89 3.2 18.3 1.0
CE1 A:HIS89 3.2 18.3 1.0
CHC A:HEM201 3.4 13.6 1.0
CHA A:HEM201 3.4 14.7 1.0
CHD A:HEM201 3.4 16.3 1.0
CHB A:HEM201 3.5 14.7 1.0
C5 A:BML202 4.1 13.4 0.8
CG2 A:VAL59 4.2 12.6 1.0
C2C A:HEM201 4.3 14.9 1.0
C3C A:HEM201 4.3 18.6 1.0
C2A A:HEM201 4.3 15.6 1.0
C3A A:HEM201 4.3 17.2 1.0
ND1 A:HIS89 4.3 18.9 1.0
C2D A:HEM201 4.3 15.0 1.0
CG A:HIS89 4.3 17.1 1.0
C3B A:HEM201 4.3 13.6 1.0
C3D A:HEM201 4.3 18.1 1.0
C2B A:HEM201 4.3 13.8 1.0
CE A:MET86 4.7 19.8 0.4
C6 A:BML202 4.7 18.9 0.8
CG1 A:VAL59 4.8 12.5 1.0
C4 A:BML202 4.9 19.8 0.8
CE A:MET86 4.9 19.8 0.6
BR4 A:BML202 5.0 20.9 0.8

Iron binding site 2 out of 2 in 7m0f

Go back to Iron Binding Sites List in 7m0f
Iron binding site 2 out of 2 in the Dhp B in Complex with 4-Bromophenol Ligand


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Dhp B in Complex with 4-Bromophenol Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe201

b:14.8
occ:1.00
FE B:HEM201 0.0 14.8 1.0
NA B:HEM201 2.0 11.9 1.0
NC B:HEM201 2.1 14.9 1.0
ND B:HEM201 2.1 13.4 1.0
NB B:HEM201 2.1 14.2 1.0
NE2 B:HIS89 2.2 14.1 1.0
C1A B:HEM201 3.1 14.7 1.0
C4A B:HEM201 3.1 11.7 1.0
C4D B:HEM201 3.1 15.0 1.0
C4C B:HEM201 3.1 15.7 1.0
C1D B:HEM201 3.1 12.3 1.0
C1C B:HEM201 3.1 13.3 1.0
C4B B:HEM201 3.1 13.2 1.0
C1B B:HEM201 3.1 16.0 1.0
CD2 B:HIS89 3.2 17.0 1.0
CE1 B:HIS89 3.2 15.2 1.0
CHA B:HEM201 3.4 14.9 1.0
CHD B:HEM201 3.4 13.2 1.0
CHB B:HEM201 3.4 14.3 1.0
CHC B:HEM201 3.4 14.9 1.0
C5 B:BML202 4.0 15.6 0.7
C3A B:HEM201 4.3 13.2 1.0
C2A B:HEM201 4.3 16.1 1.0
C2D B:HEM201 4.3 17.1 1.0
C3D B:HEM201 4.3 14.4 1.0
C3C B:HEM201 4.3 13.3 1.0
C2C B:HEM201 4.3 13.0 1.0
ND1 B:HIS89 4.3 14.8 1.0
C3B B:HEM201 4.3 13.2 1.0
C2B B:HEM201 4.3 14.5 1.0
CG B:HIS89 4.3 16.5 1.0
CG2 B:VAL59 4.4 16.3 1.0
C6 B:BML202 4.6 15.4 0.7
CE B:MET86 4.8 21.6 1.0
C4 B:BML202 4.8 14.6 0.7
CG1 B:VAL59 4.8 14.1 1.0

Reference:

L.M.Carey, R.A.Ghiladi. Mechanistic and Structural Studies of 2,4-Dihalophenol: Bridging the Functional Gap Between Reactivity and Inhibition in Dehaloperoxidase To Be Published.
Page generated: Thu Aug 8 08:05:19 2024

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