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Chlorine in PDB 5mod: Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound

Enzymatic activity of Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound

All present enzymatic activity of Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound, PDB code: 5mod was solved by P.Brear, C.De Fusco, K.Georgiou, J.Iegre, H.Sore, M.Hyvonen, D.Spring, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 55.66 / 2.08
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 64.443, 68.708, 333.943, 90.00, 90.00, 90.00
R / Rfree (%) 20.6 / 22.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound (pdb code 5mod). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound, PDB code: 5mod:

Chlorine binding site 1 out of 1 in 5mod

Go back to Chlorine Binding Sites List in 5mod
Chlorine binding site 1 out of 1 in the Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:66.2
occ:1.00
 CL A:86L404 0.0 66.2 1.0
C9 A:86L404 1.7 60.0 1.0
C8 A:86L404 2.7 56.4 1.0
C3 A:86L404 2.7 60.5 1.0
O A:86L404 2.9 62.0 1.0
CE A:MET221 3.0 31.0 1.0
C1 A:86L404 3.1 61.7 1.0
C2 A:86L404 3.5 59.9 1.0
CG1 A:VAL162 3.9 30.6 1.0
C4 A:86L404 4.0 60.0 1.0
C6 A:86L404 4.0 57.2 1.0
CB A:VAL162 4.0 30.9 1.0
CD1 A:ILE140 4.2 19.2 1.0
CE A:MET225 4.2 48.0 1.0
CD1 A:ILE164 4.2 35.6 1.0
CA A:PRO159 4.4 21.2 1.0
C5 A:86L404 4.5 60.2 1.0
CG2 A:VAL162 4.5 30.1 1.0
C A:86L404 4.6 61.2 1.0
CB A:PRO159 4.6 23.5 1.0
SD A:MET221 4.6 35.5 1.0
O A:PRO159 4.8 28.1 1.0

Reference:

C.De Fusco, P.Brear, J.Iegre, K.H.Georgiou, H.F.Sore, M.Hyvonen, D.R.Spring. A Fragment-Based Approach Leading to the Discovery of A Novel Binding Site and the Selective CK2 Inhibitor CAM4066. Bioorg. Med. Chem. V. 25 3471 2017.
ISSN: ESSN 1464-3391
PubMed: 28495381
DOI: 10.1016/J.BMC.2017.04.037
Page generated: Fri Jul 26 12:49:58 2024

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