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Iodine in PDB 5nmm: The Structure of the Polo-Box Domain (Pbd) of PLK1 in Complex with Alpha-Bromo-3-Iodotoluene.

Enzymatic activity of The Structure of the Polo-Box Domain (Pbd) of PLK1 in Complex with Alpha-Bromo-3-Iodotoluene.

All present enzymatic activity of The Structure of the Polo-Box Domain (Pbd) of PLK1 in Complex with Alpha-Bromo-3-Iodotoluene.:
2.7.11.21;

Protein crystallography data

The structure of The Structure of the Polo-Box Domain (Pbd) of PLK1 in Complex with Alpha-Bromo-3-Iodotoluene., PDB code: 5nmm was solved by D.L.Kunciw, M.Rossmann, J.E.Stokes, C.De Fusco, D.R.Spring, M.Hyvonen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.52 / 2.02
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 33.360, 93.040, 35.910, 90.00, 100.22, 90.00
R / Rfree (%) 19.2 / 23.7

Other elements in 5nmm:

The structure of The Structure of the Polo-Box Domain (Pbd) of PLK1 in Complex with Alpha-Bromo-3-Iodotoluene. also contains other interesting chemical elements:

Bromine (Br) 1 atom

Iodine Binding Sites:

The binding sites of Iodine atom in the The Structure of the Polo-Box Domain (Pbd) of PLK1 in Complex with Alpha-Bromo-3-Iodotoluene. (pdb code 5nmm). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the The Structure of the Polo-Box Domain (Pbd) of PLK1 in Complex with Alpha-Bromo-3-Iodotoluene., PDB code: 5nmm:

Iodine binding site 1 out of 1 in 5nmm

Go back to Iodine Binding Sites List in 5nmm
Iodine binding site 1 out of 1 in the The Structure of the Polo-Box Domain (Pbd) of PLK1 in Complex with Alpha-Bromo-3-Iodotoluene.


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of The Structure of the Polo-Box Domain (Pbd) of PLK1 in Complex with Alpha-Bromo-3-Iodotoluene. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I701

b:49.4
occ:0.43
 I A:8Z5701 0.0 49.4 0.4
C5 A:8Z5701 2.1 37.1 0.4
C4 A:8Z5701 3.0 38.9 0.4
H1 A:8Z5701 3.0 46.6 0.4
C6 A:8Z5701 3.1 43.7 0.4
H2 A:8Z5701 3.1 52.4 0.4
HB2 A:TYR485 3.4 55.8 1.0
HG11 A:VAL415 3.4 43.5 1.0
HA A:PHE482 3.6 37.1 1.0
HB3 A:TYR485 3.8 55.8 1.0
HD2 A:TYR417 3.9 60.2 1.0
CB A:TYR485 3.9 46.5 1.0
CG A:TYR485 4.1 45.8 1.0
O A:TYR481 4.2 35.8 1.0
HD2 A:TYR485 4.2 63.3 1.0
HD1 A:PHE482 4.2 50.4 1.0
CD2 A:TYR485 4.3 52.8 1.0
HB3 A:TYR481 4.3 45.9 1.0
C3 A:8Z5701 4.3 44.5 0.4
CD1 A:PHE482 4.3 42.0 1.0
CG1 A:VAL415 4.3 36.3 1.0
C1 A:8Z5701 4.4 45.7 0.4
CA A:PHE482 4.5 30.9 1.0
CD2 A:TYR417 4.5 50.2 1.0
HG12 A:VAL415 4.5 43.5 1.0
CE1 A:PHE482 4.5 33.6 1.0
HE1 A:PHE482 4.5 40.3 1.0
C A:TYR481 4.6 42.5 1.0
HE2 A:TYR417 4.7 66.3 1.0
N A:PHE482 4.7 34.3 1.0
HG13 A:VAL415 4.8 43.5 1.0
CD1 A:TYR485 4.8 50.7 1.0
HG21 A:VAL415 4.8 45.1 1.0
HB2 A:TYR417 4.8 49.4 1.0
CG A:PHE482 4.9 30.7 1.0
C2 A:8Z5701 4.9 47.5 0.4
CE2 A:TYR417 4.9 55.3 1.0

Reference:

D.L.Kunciw, C.De Fusco, M.Rossmann, J.E.Stokes, A.Renzetti, H.F.Sore, M.Hyvonen, D.R.Spring. A Fragment-Based Approach to Developing Inhibitors of the Cryptic Pocket of the Polo-Like Kinase 1 Polo-Box Domain. To Be Published.
Page generated: Sun Dec 13 19:40:40 2020

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