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Chlorine in PDB 5moe: 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: 5moe 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) 166.74 / 1.89
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 64.608, 68.231, 333.472, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 20.8

Other elements in 5moe:

The structure of Crystal Structure of CK2ALPHA with N-(3-(((2-Chloro-[1,1'-Biphenyl]-4- Yl)Methyl)Amino)Propyl)Methanesulfonamide Bound also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms

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

Chlorine binding site 1 out of 5 in 5moe

Go back to Chlorine Binding Sites List in 5moe
Chlorine binding site 1 out of 5 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:Cl409

b:67.9
occ:1.00
 CL A:OQC409 0.0 67.9 1.0
C5 A:OQC409 1.7 67.4 1.0
C6 A:OQC409 2.7 66.8 1.0
C4 A:OQC409 2.7 67.6 1.0
C7 A:OQC409 3.1 69.2 1.0
C8 A:OQC409 3.3 71.8 1.0
O A:HOH553 3.8 42.9 1.0
CB A:HIS183 3.9 30.8 1.0
C1 A:OQC409 4.0 67.5 1.0
C3 A:OQC409 4.0 67.7 1.0
C10 A:OQC409 4.1 68.0 1.0
CG A:HIS183 4.3 33.4 1.0
ND1 A:HIS183 4.3 34.3 1.0
O A:OQC409 4.4 71.2 1.0
C2 A:OQC409 4.5 67.8 1.0
C9 A:OQC409 4.8 69.8 1.0

Chlorine binding site 2 out of 5 in 5moe

Go back to Chlorine Binding Sites List in 5moe
Chlorine binding site 2 out of 5 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 2 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:Cl410

b:74.6
occ:1.00
 CL A:OQC410 0.0 74.6 1.0
C5 A:OQC410 1.7 60.4 1.0
C6 A:OQC410 2.7 53.6 1.0
C4 A:OQC410 2.7 58.6 1.0
C8 A:OQC410 2.9 58.7 1.0
CE A:MET221 3.0 29.3 1.0
C7 A:OQC410 3.1 57.8 1.0
CG1 A:VAL162 3.3 28.9 1.0
CB A:VAL162 3.4 27.5 1.0
CD1 A:ILE140 3.6 31.2 1.0
CG2 A:VAL162 3.8 26.8 1.0
C1 A:OQC410 4.0 53.8 1.0
C3 A:OQC410 4.0 59.7 1.0
O A:OQC410 4.2 59.1 1.0
CD1 A:ILE164 4.3 41.0 1.0
CA A:PRO159 4.4 20.3 1.0
C2 A:OQC410 4.5 56.6 1.0
C10 A:OQC410 4.5 59.8 1.0
SD A:MET221 4.5 32.6 1.0
CG1 A:ILE140 4.7 25.5 1.0
O A:PRO159 4.7 24.6 1.0
CA A:VAL162 4.8 23.5 1.0
CB A:PRO159 4.9 22.3 1.0
O A:VAL162 4.9 27.5 1.0
C9 A:OQC410 5.0 59.9 1.0

Chlorine binding site 3 out of 5 in 5moe

Go back to Chlorine Binding Sites List in 5moe
Chlorine binding site 3 out of 5 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 3 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:Cl411

b:56.2
occ:1.00
 CL A:OQC411 0.0 56.2 1.0
C5 A:OQC411 1.7 58.4 1.0
C6 A:OQC411 2.7 58.9 1.0
C4 A:OQC411 2.7 58.6 1.0
C10 A:OQC411 2.9 56.6 1.0
C7 A:OQC411 3.1 57.5 1.0
CG1 A:VAL67 3.7 36.4 1.0
C1 A:OQC411 4.0 62.5 1.0
C3 A:OQC411 4.0 61.8 1.0
CD2 A:LEU41 4.0 44.4 1.0
CB A:GLN36 4.1 52.8 1.0
CG2 A:VAL101 4.1 51.6 1.0
C9 A:OQC411 4.2 54.7 1.0
CB A:TYR39 4.4 40.0 1.0
CG2 A:VAL67 4.4 36.8 1.0
C8 A:OQC411 4.5 56.4 1.0
C2 A:OQC411 4.5 62.7 1.0
O A:GLN36 4.5 48.7 1.0
CG A:LEU41 4.6 43.7 1.0
CB A:VAL67 4.6 36.4 1.0
CA A:GLN36 4.7 49.9 1.0
CG A:GLN36 4.9 81.0 1.0
O A:TYR39 4.9 45.6 1.0
CD1 A:LEU41 4.9 43.0 1.0
O A:OQC411 5.0 56.9 1.0

Chlorine binding site 4 out of 5 in 5moe

Go back to Chlorine Binding Sites List in 5moe
Chlorine binding site 4 out of 5 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 4 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
B:Cl408

b:62.4
occ:1.00
 CL B:OQC408 0.0 62.4 1.0
C5 B:OQC408 1.7 63.9 1.0
C6 B:OQC408 2.7 64.9 1.0
C4 B:OQC408 2.7 65.5 1.0
C10 B:OQC408 2.9 66.5 1.0
C7 B:OQC408 3.1 66.6 1.0
CG1 B:VAL67 3.8 44.6 1.0
CD2 B:LEU41 3.9 60.2 1.0
C1 B:OQC408 4.0 68.4 1.0
C3 B:OQC408 4.0 67.8 1.0
C9 B:OQC408 4.2 66.1 1.0
CG2 B:VAL101 4.2 58.6 1.0
CB B:GLN36 4.4 56.6 1.0
CB B:TYR39 4.4 48.3 1.0
CG2 B:VAL67 4.4 46.2 1.0
C8 B:OQC408 4.5 67.9 1.0
C2 B:OQC408 4.5 68.4 1.0
O B:GLN36 4.5 56.1 1.0
CG B:LEU41 4.5 59.0 1.0
CB B:VAL67 4.6 45.7 1.0
CA B:GLN36 4.8 55.0 1.0
CD1 B:LEU41 4.8 58.3 1.0

Chlorine binding site 5 out of 5 in 5moe

Go back to Chlorine Binding Sites List in 5moe
Chlorine binding site 5 out of 5 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 5 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
B:Cl409

b:20.0
occ:0.50
 CL B:OQC409 0.0 20.0 0.5
C5 B:OQC409 1.7 20.0 0.5
C6 B:OQC409 2.7 20.0 0.5
C4 B:OQC409 2.7 20.0 0.5
C10 B:OQC409 2.9 20.0 0.5
CE B:MET221 2.9 42.4 1.0
CG1 B:VAL162 3.1 41.0 1.0
C7 B:OQC409 3.1 20.0 0.5
CB B:VAL162 3.2 40.1 1.0
CG2 B:VAL162 3.5 40.2 1.0
CD1 B:ILE140 3.6 43.6 1.0
C1 B:OQC409 4.0 20.0 0.5
C3 B:OQC409 4.0 20.0 0.5
CE B:MET225 4.2 60.3 0.5
C9 B:OQC409 4.2 20.0 0.5
CD1 B:ILE164 4.2 58.9 1.0
CA B:PRO159 4.5 36.1 1.0
C8 B:OQC409 4.5 20.0 0.5
C2 B:OQC409 4.5 20.0 0.5
SD B:MET221 4.5 48.0 1.0
CG1 B:ILE140 4.6 41.0 1.0
CA B:VAL162 4.6 35.7 1.0
O B:VAL162 4.7 41.0 1.0
O B:PRO159 4.8 34.1 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 12:50:22 2024

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