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Iron in PDB 4gl7: Structure of Human Placental Aromatase Complexed with Designed Inhibitor HDDG046 (Compound 5)

Enzymatic activity of Structure of Human Placental Aromatase Complexed with Designed Inhibitor HDDG046 (Compound 5)

All present enzymatic activity of Structure of Human Placental Aromatase Complexed with Designed Inhibitor HDDG046 (Compound 5):
1.14.14.1;

Protein crystallography data

The structure of Structure of Human Placental Aromatase Complexed with Designed Inhibitor HDDG046 (Compound 5), PDB code: 4gl7 was solved by D.Ghosh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 3.90
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 141.445, 141.445, 118.851, 90.00, 90.00, 120.00
R / Rfree (%) 21.4 / 25.4

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Human Placental Aromatase Complexed with Designed Inhibitor HDDG046 (Compound 5) (pdb code 4gl7). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Structure of Human Placental Aromatase Complexed with Designed Inhibitor HDDG046 (Compound 5), PDB code: 4gl7:

Iron binding site 1 out of 1 in 4gl7

Go back to Iron Binding Sites List in 4gl7
Iron binding site 1 out of 1 in the Structure of Human Placental Aromatase Complexed with Designed Inhibitor HDDG046 (Compound 5)


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 Placental Aromatase Complexed with Designed Inhibitor HDDG046 (Compound 5) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe600

b:95.9
occ:1.00
 FE A:HEM600 0.0 95.9 1.0
NA A:HEM600 1.9 96.8 1.0
NB A:HEM600 2.0 96.5 1.0
NC A:HEM600 2.0 96.1 1.0
ND A:HEM600 2.1 96.3 1.0
SG A:CYS437 2.6 0.7 1.0
C4A A:HEM600 3.0 97.4 1.0
C1A A:HEM600 3.0 98.3 1.0
C1B A:HEM600 3.0 96.6 1.0
C4B A:HEM600 3.0 97.1 1.0
C1C A:HEM600 3.1 97.1 1.0
C4C A:HEM600 3.1 96.3 1.0
C4D A:HEM600 3.1 96.0 1.0
C1D A:HEM600 3.1 96.0 1.0
CHB A:HEM600 3.3 96.6 1.0
CHA A:HEM600 3.4 96.8 1.0
CHC A:HEM600 3.4 96.8 1.0
CHD A:HEM600 3.5 96.2 1.0
CB A:CYS437 3.6 0.3 1.0
C2A A:HEM600 4.2 1.0 1.0
C3A A:HEM600 4.2 99.4 1.0
C3B A:HEM600 4.2 97.6 1.0
C2B A:HEM600 4.2 97.4 1.0
CA A:CYS437 4.2 0.5 1.0
C19 A:0XJ601 4.3 0.9 1.0
C2C A:HEM600 4.3 98.2 1.0
C3C A:HEM600 4.3 97.4 1.0
C3D A:HEM600 4.3 95.2 1.0
C2D A:HEM600 4.3 95.4 1.0
C1 A:0XJ601 4.4 0.4 1.0
C A:CYS437 4.8 0.3 1.0
N A:GLY439 4.8 0.8 1.0
N A:ALA438 4.9 0.4 1.0
C2 A:0XJ601 4.9 0.9 1.0

Reference:

D.Ghosh, J.Lo, D.Morton, D.Valette, J.Xi, J.Griswold, S.Hubbell, C.Egbuta, W.Jiang, J.An, H.M.Davies. Novel Aromatase Inhibitors By Structure-Guided Design. J.Med.Chem. V. 55 8464 2012.
ISSN: ISSN 0022-2623
PubMed: 22951074
DOI: 10.1021/JM300930N
Page generated: Mon Aug 5 03:02:26 2024

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