Chlorine in PDB 5clp: Crystal Structure of CK2ALPHA with 3,4-Dichlorophenethylamine Bound

All present enzymatic activity of Crystal Structure of CK2ALPHA with 3,4-Dichlorophenethylamine Bound:
2.7.11.1;

The structure of Crystal Structure of CK2ALPHA with 3,4-Dichlorophenethylamine Bound, PDB code: 5clp was solved by P.Brear, C.De Fusco, K.H.Georgiou, D.Spring, M.Hyvonen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	167.17 / 1.68
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	65.038, 69.025, 334.347, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 19.3

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 32;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of CK2ALPHA with 3,4-Dichlorophenethylamine Bound (pdb code 5clp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 32 binding sites of Chlorine where determined in the Crystal Structure of CK2ALPHA with 3,4-Dichlorophenethylamine Bound, PDB code: 5clp:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 32 in the Crystal Structure of CK2ALPHA with 3,4-Dichlorophenethylamine 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 3,4-Dichlorophenethylamine Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:24.8 occ:0.50 CL1 A:42J401 0.0 24.8 0.5 CL1 A:42J401 0.2 40.6 0.5 C6 A:42J401 1.7 20.6 0.5 C6 A:42J401 2.0 38.8 0.5 C7 A:42J401 2.7 16.6 0.5 C5 A:42J401 2.7 22.1 0.5 C7 A:42J401 2.9 35.9 0.5 C5 A:42J401 2.9 42.5 0.5 CL A:42J401 3.2 29.1 0.5 CL A:42J401 3.3 49.4 0.5 CD1 A:ILE95 3.6 17.9 1.0 CG1 A:VAL66 3.7 23.9 1.0 CB A:PHE113 3.8 19.4 1.0 SD A:MET163 3.9 28.5 0.5 CB A:VAL66 3.9 24.1 1.0 CG1 A:ILE95 4.0 16.4 1.0 C2 A:42J401 4.0 17.4 0.5 C4 A:42J401 4.0 19.8 0.5 O A:GLU114 4.1 24.7 1.0 CG2 A:VAL66 4.2 25.0 1.0 CG A:PHE113 4.2 18.5 1.0 C2 A:42J401 4.2 33.0 0.5 C4 A:42J401 4.2 39.7 0.5 CD2 A:PHE113 4.3 19.0 1.0 CG2 A:ILE174 4.4 15.7 1.0 C3 A:42J401 4.5 19.4 0.5 C3 A:42J401 4.7 36.8 0.5 CE A:MET163 4.7 25.6 0.5 CG2 A:VAL116 4.8 36.1 1.0 CE A:MET163 4.9 29.6 0.5 N A:42J401 4.9 12.7 0.5 CD1 A:PHE113 4.9 18.1 1.0

Chlorine binding site 2 out of 32 in the Crystal Structure of CK2ALPHA with 3,4-Dichlorophenethylamine 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 3,4-Dichlorophenethylamine Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:40.6 occ:0.50 CL1 A:42J401 0.0 40.6 0.5 CL1 A:42J401 0.2 24.8 0.5 C6 A:42J401 1.5 20.6 0.5 C6 A:42J401 1.7 38.8 0.5 C7 A:42J401 2.5 16.6 0.5 C5 A:42J401 2.5 22.1 0.5 C7 A:42J401 2.7 35.9 0.5 C5 A:42J401 2.7 42.5 0.5 CL A:42J401 3.1 29.1 0.5 CL A:42J401 3.2 49.4 0.5 CD1 A:ILE95 3.7 17.9 1.0 SD A:MET163 3.8 28.5 0.5 CG1 A:VAL66 3.8 23.9 1.0 C2 A:42J401 3.8 17.4 0.5 C4 A:42J401 3.8 19.8 0.5 CB A:PHE113 4.0 19.4 1.0 C2 A:42J401 4.0 33.0 0.5 C4 A:42J401 4.0 39.7 0.5 CB A:VAL66 4.0 24.1 1.0 CG1 A:ILE95 4.0 16.4 1.0 CG A:PHE113 4.2 18.5 1.0 C3 A:42J401 4.3 19.4 0.5 CG2 A:ILE174 4.3 15.7 1.0 CG2 A:VAL66 4.3 25.0 1.0 O A:GLU114 4.3 24.7 1.0 CD2 A:PHE113 4.4 19.0 1.0 C3 A:42J401 4.5 36.8 0.5 CE A:MET163 4.7 25.6 0.5 N A:42J401 4.8 12.7 0.5 CE A:MET163 4.8 29.6 0.5 CG2 A:VAL116 4.9 36.1 1.0 CD1 A:PHE113 5.0 18.1 1.0 C1 A:42J401 5.0 13.9 0.5

Chlorine binding site 3 out of 32 in the Crystal Structure of CK2ALPHA with 3,4-Dichlorophenethylamine 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 3,4-Dichlorophenethylamine Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:29.1 occ:0.50 CL A:42J401 0.0 29.1 0.5 CL A:42J401 0.1 49.4 0.5 C5 A:42J401 1.7 42.5 0.5 C5 A:42J401 1.7 22.1 0.5 C6 A:42J401 2.7 38.8 0.5 C4 A:42J401 2.7 19.8 0.5 C4 A:42J401 2.7 39.7 0.5 C6 A:42J401 2.7 20.6 0.5 CL1 A:42J401 3.1 40.6 0.5 CL1 A:42J401 3.2 24.8 0.5 CE A:MET163 3.3 29.6 0.5 SD A:MET163 3.5 28.5 0.5 CE A:MET163 3.6 25.6 0.5 CL A:42J402 3.6 62.9 1.0 CG1 A:VAL66 3.7 23.9 1.0 C5 A:42J402 3.9 55.8 1.0 C7 A:42J401 4.0 35.9 0.5 C3 A:42J401 4.0 19.4 0.5 C3 A:42J401 4.0 36.8 0.5 C7 A:42J401 4.0 16.6 0.5 C4 A:42J402 4.1 51.0 1.0 CG1 A:VAL53 4.2 24.9 1.0 CG2 A:VAL66 4.2 25.0 1.0 SD A:MET163 4.4 31.9 0.5 CB A:VAL66 4.5 24.1 1.0 C2 A:42J401 4.5 33.0 0.5 C2 A:42J401 4.5 17.4 0.5 CD1 A:LEU45 4.6 32.7 1.0 C6 A:42J402 4.7 52.2 1.0 C3 A:42J402 4.9 47.8 1.0 CD1 A:ILE174 5.0 19.9 1.0 CG A:MET163 5.0 24.4 0.5

Chlorine binding site 4 out of 32 in the Crystal Structure of CK2ALPHA with 3,4-Dichlorophenethylamine 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 3,4-Dichlorophenethylamine Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:49.4 occ:0.50 CL A:42J401 0.0 49.4 0.5 CL A:42J401 0.1 29.1 0.5 C5 A:42J401 1.7 42.5 0.5 C5 A:42J401 1.8 22.1 0.5 C4 A:42J401 2.7 19.8 0.5 C4 A:42J401 2.7 39.7 0.5 C6 A:42J401 2.7 38.8 0.5 C6 A:42J401 2.8 20.6 0.5 CL1 A:42J401 3.2 40.6 0.5 CL1 A:42J401 3.3 24.8 0.5 CE A:MET163 3.3 29.6 0.5 CL A:42J402 3.5 62.9 1.0 SD A:MET163 3.6 28.5 0.5 CE A:MET163 3.6 25.6 0.5 CG1 A:VAL66 3.7 23.9 1.0 C5 A:42J402 3.8 55.8 1.0 C3 A:42J401 4.0 19.4 0.5 C3 A:42J401 4.0 36.8 0.5 C4 A:42J402 4.0 51.0 1.0 C7 A:42J401 4.0 35.9 0.5 C7 A:42J401 4.1 16.6 0.5 CG1 A:VAL53 4.1 24.9 1.0 CG2 A:VAL66 4.2 25.0 1.0 SD A:MET163 4.4 31.9 0.5 CB A:VAL66 4.5 24.1 1.0 C2 A:42J401 4.5 33.0 0.5 C2 A:42J401 4.5 17.4 0.5 CD1 A:LEU45 4.6 32.7 1.0 C6 A:42J402 4.6 52.2 1.0 C3 A:42J402 4.9 47.8 1.0 CD1 A:ILE174 5.0 19.9 1.0 CG A:MET163 5.0 24.4 0.5

Chlorine binding site 5 out of 32 in the Crystal Structure of CK2ALPHA with 3,4-Dichlorophenethylamine 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 3,4-Dichlorophenethylamine Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:56.1 occ:1.00 CL1 A:42J402 0.0 56.1 1.0 C6 A:42J402 1.7 52.2 1.0 C7 A:42J402 2.7 49.5 1.0 C5 A:42J402 2.7 55.8 1.0 CL A:42J402 3.2 62.9 1.0 CA A:GLY46 3.3 32.0 1.0 N A:GLY46 3.4 31.7 1.0 C A:LEU45 3.6 35.2 1.0 CB A:VAL53 3.6 25.5 1.0 O A:LEU45 3.7 35.7 1.0 C A:GLY46 3.8 36.2 1.0 O A:HOH649 3.9 52.6 1.0 CG1 A:VAL53 3.9 24.9 1.0 C2 A:42J402 4.0 45.5 1.0 CB A:LEU45 4.0 27.4 1.0 C4 A:42J402 4.0 51.0 1.0 CG2 A:VAL53 4.0 25.6 1.0 O A:GLY46 4.3 31.4 1.0 N A:ARG47 4.4 37.1 1.0 CA A:LEU45 4.4 27.6 1.0 C3 A:42J402 4.5 47.8 1.0 O A:HOH670 4.6 50.4 1.0 C4 A:42J401 4.8 39.7 0.5 CA A:VAL53 4.9 21.6 1.0 O A:VAL53 4.9 27.1 1.0 C4 A:42J401 5.0 19.8 0.5

Chlorine binding site 6 out of 32 in the Crystal Structure of CK2ALPHA with 3,4-Dichlorophenethylamine Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of CK2ALPHA with 3,4-Dichlorophenethylamine Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:62.9 occ:1.00 CL A:42J402 0.0 62.9 1.0 C5 A:42J402 1.7 55.8 1.0 C4 A:42J402 2.7 51.0 1.0 C6 A:42J402 2.7 52.2 1.0 CL1 A:42J402 3.2 56.1 1.0 CL A:42J401 3.5 49.4 0.5 CL A:42J401 3.6 29.1 0.5 O A:HOH670 3.7 50.4 1.0 C3 A:42J402 4.0 47.8 1.0 C7 A:42J402 4.0 49.5 1.0 CB A:LEU45 4.1 27.4 1.0 CE A:MET163 4.2 29.6 0.5 CD1 A:LEU45 4.4 32.7 1.0 C2 A:42J402 4.5 45.5 1.0 C4 A:42J401 4.6 39.7 0.5 C5 A:42J401 4.6 42.5 0.5 SD A:MET163 4.7 31.9 0.5 C4 A:42J401 4.7 19.8 0.5 O A:LEU45 4.8 35.7 1.0 C5 A:42J401 4.8 22.1 0.5 O A:HOH649 4.8 52.6 1.0 CE A:MET163 4.8 25.6 0.5 CG A:LEU45 4.8 32.5 1.0 CG1 A:VAL53 4.8 24.9 1.0 C A:LEU45 5.0 35.2 1.0

Chlorine binding site 7 out of 32 in the Crystal Structure of CK2ALPHA with 3,4-Dichlorophenethylamine Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of CK2ALPHA with 3,4-Dichlorophenethylamine Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:58.4 occ:1.00 CL1 A:42J403 0.0 58.4 1.0 C6 A:42J403 1.7 49.3 1.0 C7 A:42J403 2.7 47.9 1.0 C5 A:42J403 2.7 43.8 1.0 O A:TYR39 3.1 28.4 1.0 CL A:42J403 3.2 37.5 1.0 O A:HOH638 3.3 45.8 1.0 C A:TYR39 3.6 29.4 1.0 O A:HOH613 3.9 32.4 1.0 O A:GLN36 3.9 23.3 1.0 CB A:TYR39 4.0 23.4 1.0 C2 A:42J403 4.0 48.1 1.0 C4 A:42J403 4.0 40.5 1.0 CG A:LEU41 4.0 29.1 1.0 CD2 A:LEU41 4.1 28.2 1.0 CG A:GLN36 4.2 31.9 1.0 N A:LEU41 4.2 26.4 1.0 N A:GLN40 4.2 26.5 1.0 CA A:GLN40 4.2 26.8 1.0 CA A:TYR39 4.4 24.2 1.0 C A:GLN40 4.5 29.7 1.0 C3 A:42J403 4.5 45.4 1.0 CD A:GLN36 4.7 45.2 1.0 OE1 A:GLN36 4.8 42.9 1.0 CD1 A:LEU41 4.9 29.0 1.0 C A:GLN36 4.9 25.5 1.0 N A:TYR39 5.0 25.0 1.0

Chlorine binding site 8 out of 32 in the Crystal Structure of CK2ALPHA with 3,4-Dichlorophenethylamine Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of CK2ALPHA with 3,4-Dichlorophenethylamine Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:37.5 occ:1.00 CL A:42J403 0.0 37.5 1.0 C5 A:42J403 1.7 43.8 1.0 C4 A:42J403 2.7 40.5 1.0 C6 A:42J403 2.7 49.3 1.0 CL1 A:42J403 3.2 58.4 1.0 CG A:GLN36 3.7 31.9 1.0 CB A:TYR39 3.8 23.4 1.0 CG1 A:VAL67 3.8 24.4 1.0 CG2 A:VAL101 3.9 23.7 1.0 C3 A:42J403 4.0 45.4 1.0 CG2 A:VAL67 4.0 24.3 1.0 C7 A:42J403 4.0 47.9 1.0 CG A:TYR39 4.3 24.2 1.0 CD2 A:TYR39 4.3 24.8 1.0 CD A:GLN36 4.4 45.2 1.0 CD2 A:LEU41 4.4 28.2 1.0 CB A:VAL67 4.5 24.1 1.0 O A:GLN36 4.5 23.3 1.0 NE2 A:GLN36 4.5 28.8 1.0 C2 A:42J403 4.5 48.1 1.0 CB A:GLN36 4.8 23.4 1.0 CA A:GLN36 4.9 22.6 1.0 CB A:ALA110 4.9 23.7 1.0 CG2 A:VAL112 4.9 21.8 1.0

Chlorine binding site 9 out of 32 in the Crystal Structure of CK2ALPHA with 3,4-Dichlorophenethylamine Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of CK2ALPHA with 3,4-Dichlorophenethylamine Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:58.2 occ:0.50 CL1 A:42J404 0.0 58.2 0.5 C4 A:42J404 1.7 61.6 0.5 C6 A:42J404 1.7 49.4 0.5 CL A:42J404 1.7 65.7 0.5 C5 A:42J404 1.8 62.1 0.5 C7 A:42J404 2.7 46.3 0.5 C5 A:42J404 2.7 46.3 0.5 C3 A:42J404 3.0 60.5 0.5 C6 A:42J404 3.1 60.9 0.5 CL A:42J404 3.2 46.0 0.5 CD2 A:LEU128 3.5 60.1 1.0 CD1 A:LEU128 3.5 58.0 1.0 C7 A:42J404 4.0 59.0 0.5 C2 A:42J404 4.0 58.8 0.5 C2 A:42J404 4.0 42.3 0.5 C4 A:42J404 4.0 45.6 0.5 CD2 A:TYR136 4.1 28.2 1.0 CG A:LEU128 4.1 58.2 1.0 CD1 A:ILE164 4.2 28.6 1.0 CL1 A:42J404 4.2 61.4 0.5 CB A:TYR136 4.5 24.5 1.0 C3 A:42J404 4.5 44.1 0.5 SD A:MET225 4.5 47.3 1.0 CG A:TYR136 4.6 26.7 1.0 CG1 A:ILE133 4.8 30.2 1.0 CE2 A:TYR136 4.9 28.4 1.0

Chlorine binding site 10 out of 32 in the Crystal Structure of CK2ALPHA with 3,4-Dichlorophenethylamine Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of CK2ALPHA with 3,4-Dichlorophenethylamine Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:61.4 occ:0.50 CL1 A:42J404 0.0 61.4 0.5 C4 A:42J404 1.4 45.6 0.5 C5 A:42J404 1.7 46.3 0.5 C6 A:42J404 1.7 60.9 0.5 CL A:42J404 2.2 46.0 0.5 C3 A:42J404 2.6 44.1 0.5 C7 A:42J404 2.7 59.0 0.5 C5 A:42J404 2.7 62.1 0.5 C6 A:42J404 2.9 49.4 0.5 CD1 A:ILE140 3.0 25.3 1.0 CL A:42J404 3.2 65.7 0.5 C2 A:42J404 3.5 42.3 0.5 C7 A:42J404 3.6 46.3 0.5 CB A:TYR136 3.7 24.5 1.0 C2 A:42J404 4.0 58.8 0.5 C4 A:42J404 4.0 61.6 0.5 C A:TYR136 4.1 24.0 1.0 CG1 A:ILE140 4.1 20.7 1.0 N A:MET137 4.2 20.7 1.0 CL1 A:42J404 4.2 58.2 0.5 O A:TYR136 4.2 21.5 1.0 CE A:MET221 4.4 25.2 1.0 SD A:MET137 4.4 31.3 1.0 C3 A:42J404 4.5 60.5 0.5 CD1 A:ILE164 4.5 28.6 1.0 CA A:TYR136 4.5 23.1 1.0 CA A:MET137 4.6 20.2 1.0 CG1 A:VAL162 4.6 23.4 1.0 CG A:MET137 4.7 28.3 1.0 CD1 A:LEU171 4.7 21.1 1.0 C1 A:42J404 4.9 37.7 0.5 CG A:TYR136 4.9 26.7 1.0

P.Brear, C.De Fusco, K.Hadje Georgiou, N.J.Francis-Newton, C.J.Stubbs, H.F.Sore, A.R.Venkitaraman, C.Abell, D.R.Spring, M.Hyvonen. Specific Inhibition of CK2 Alpha From An Anchor Outside the Active Site. Chem Sci V. 7 6839 2016.
ISSN: ISSN 2041-6520
PubMed: 28451126
DOI: 10.1039/C6SC02335E