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Iodine in PDB 3owh: X-Ray Structural Study of Quinone Reductase II Inhibition By Compounds with Micromolar to Nanomolar Range IC50 Values

Enzymatic activity of X-Ray Structural Study of Quinone Reductase II Inhibition By Compounds with Micromolar to Nanomolar Range IC50 Values

All present enzymatic activity of X-Ray Structural Study of Quinone Reductase II Inhibition By Compounds with Micromolar to Nanomolar Range IC50 Values:
1.10.99.2;

Protein crystallography data

The structure of X-Ray Structural Study of Quinone Reductase II Inhibition By Compounds with Micromolar to Nanomolar Range IC50 Values, PDB code: 3owh was solved by S.D.Pegan, M.Sturdy, A.D.Mesecar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 65.80 / 2.28
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.256, 83.740, 106.619, 90.00, 90.00, 90.00
R / Rfree (%) 16.3 / 22

Other elements in 3owh:

The structure of X-Ray Structural Study of Quinone Reductase II Inhibition By Compounds with Micromolar to Nanomolar Range IC50 Values also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Iodine Binding Sites:

The binding sites of Iodine atom in the X-Ray Structural Study of Quinone Reductase II Inhibition By Compounds with Micromolar to Nanomolar Range IC50 Values (pdb code 3owh). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the X-Ray Structural Study of Quinone Reductase II Inhibition By Compounds with Micromolar to Nanomolar Range IC50 Values, PDB code: 3owh:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in 3owh

Go back to Iodine Binding Sites List in 3owh
Iodine binding site 1 out of 2 in the X-Ray Structural Study of Quinone Reductase II Inhibition By Compounds with Micromolar to Nanomolar Range IC50 Values


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of X-Ray Structural Study of Quinone Reductase II Inhibition By Compounds with Micromolar to Nanomolar Range IC50 Values within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I232

b:32.2
occ:0.75
 I1 A:52X232 0.0 32.2 0.8
C8 A:52X232 2.1 21.4 0.8
C7 A:52X232 3.0 21.4 0.8
ND2 B:ASN161 3.1 39.5 1.0
OD1 B:ASN161 3.1 42.4 1.0
N1 A:52X232 3.2 20.4 0.8
CG B:ASN161 3.3 41.4 1.0
C11 A:52X232 3.4 23.6 0.8
O A:HOH277 3.4 2.0 0.2
CE1 A:PHE178 3.7 27.0 1.0
OH B:TYR155 3.9 36.0 1.0
N3 B:FAD433 4.0 19.6 1.0
CE1 B:PHE106 4.1 25.0 1.0
C6 A:52X232 4.2 18.0 0.8
O2 B:FAD433 4.2 20.6 1.0
CD1 A:PHE178 4.2 26.8 1.0
C1 A:52X232 4.3 19.3 0.8
C2 B:FAD433 4.3 18.5 1.0
C12 A:52X232 4.3 26.3 0.8
CZ A:PHE178 4.4 27.4 1.0
OH A:TYR132 4.4 42.1 1.0
CZ B:TYR155 4.5 35.1 1.0
CB B:ASN161 4.6 40.3 1.0
C4 B:FAD433 4.7 18.5 1.0
CZ B:PHE106 4.8 26.3 1.0

Iodine binding site 2 out of 2 in 3owh

Go back to Iodine Binding Sites List in 3owh
Iodine binding site 2 out of 2 in the X-Ray Structural Study of Quinone Reductase II Inhibition By Compounds with Micromolar to Nanomolar Range IC50 Values


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of X-Ray Structural Study of Quinone Reductase II Inhibition By Compounds with Micromolar to Nanomolar Range IC50 Values within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I232

b:35.8
occ:0.75
 I1 B:52X232 0.0 35.8 0.8
C8 B:52X232 2.2 25.1 0.8
ND2 A:ASN161 2.8 47.5 1.0
C7 B:52X232 3.0 24.9 0.8
OD1 A:ASN161 3.1 47.0 1.0
N1 B:52X232 3.2 23.4 0.8
CG A:ASN161 3.2 47.6 1.0
O B:HOH278 3.3 2.0 0.2
C11 B:52X232 3.4 25.4 0.8
CE1 B:PHE178 3.6 16.0 1.0
OH A:TYR155 3.8 42.5 1.0
N3 A:FAD434 4.0 20.7 1.0
CE1 A:PHE106 4.0 20.3 1.0
CD1 B:PHE178 4.2 19.4 1.0
C6 B:52X232 4.3 22.4 0.8
C1 B:52X232 4.3 23.0 0.8
C12 B:52X232 4.3 26.9 0.8
CZ B:PHE178 4.4 15.2 1.0
O2 A:FAD434 4.4 23.6 1.0
C2 A:FAD434 4.4 18.7 1.0
CZ A:TYR155 4.5 44.7 1.0
CB A:ASN161 4.6 46.2 1.0
C4 A:FAD434 4.7 18.5 1.0
OH B:TYR132 4.7 27.8 1.0
CZ A:PHE106 4.8 19.3 1.0
O4 A:FAD434 4.8 22.5 1.0

Reference:

S.D.Pegan, M.Sturdy, G.Ferry, P.Delagrange, J.A.Boutin, A.D.Mesecar. X-Ray Structural Studies of Quinone Reductase 2 Nanomolar Range Inhibitors. Protein Sci. V. 20 1182 2011.
ISSN: ISSN 0961-8368
PubMed: 21538647
DOI: 10.1002/PRO.647
Page generated: Sun Aug 11 16:03:11 2024

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