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Chlorine in PDB 5cx9: Crystal Structure of CK2ALPHA with (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate Bound

Enzymatic activity of Crystal Structure of CK2ALPHA with (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate Bound

All present enzymatic activity of Crystal Structure of CK2ALPHA with (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate Bound:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of CK2ALPHA with (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate Bound, PDB code: 5cx9 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) 46.46 / 1.73
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 64.684, 68.134, 334.512, 90.00, 90.00, 90.00
R / Rfree (%) 18.9 / 19.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of CK2ALPHA with (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate Bound (pdb code 5cx9). 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 (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate Bound, PDB code: 5cx9:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 5cx9

Go back to Chlorine Binding Sites List in 5cx9
Chlorine binding site 1 out of 5 in the Crystal Structure of CK2ALPHA with (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate 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 (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:58.2
occ:1.00
 CL A:551405 0.0 58.2 1.0
C12 A:551405 1.7 56.3 1.0
CE A:MET221 2.4 24.2 1.0
C13 A:551405 2.7 55.5 1.0
C11 A:551405 2.7 56.0 1.0
C14 A:551405 3.1 56.3 1.0
C15 A:551405 3.2 55.5 1.0
CB A:VAL162 3.3 21.1 1.0
CG1 A:VAL162 3.5 23.5 1.0
CG2 A:VAL162 3.6 21.1 1.0
CA A:PRO159 3.8 18.0 1.0
SD A:MET221 3.9 26.9 1.0
C8 A:551405 4.0 55.5 1.0
C10 A:551405 4.0 56.4 1.0
CD1 A:ILE140 4.0 21.8 1.0
C19 A:551405 4.1 57.3 1.0
CB A:PRO159 4.2 20.6 1.0
C16 A:551405 4.3 56.5 1.0
O A:PRO159 4.4 20.4 1.0
C9 A:551405 4.5 55.9 1.0
N A:PRO159 4.5 17.1 1.0
CG A:PRO159 4.6 24.3 1.0
C A:PRO159 4.6 19.3 1.0
CA A:VAL162 4.7 17.1 1.0
O A:LYS158 4.7 15.9 1.0
O A:VAL162 4.9 21.1 1.0
C A:LYS158 4.9 18.0 1.0

Chlorine binding site 2 out of 5 in 5cx9

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Chlorine binding site 2 out of 5 in the Crystal Structure of CK2ALPHA with (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate 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 (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:57.2
occ:1.00
 CL A:551406 0.0 57.2 1.0
C12 A:551406 1.7 57.2 1.0
C13 A:551406 2.7 56.6 1.0
C11 A:551406 2.7 57.3 1.0
C14 A:551406 3.1 53.0 1.0
C15 A:551406 3.5 49.5 1.0
CD2 A:LEU41 3.7 38.4 1.0
C8 A:551406 4.0 61.5 1.0
C19 A:551406 4.0 51.2 1.0
C10 A:551406 4.0 61.9 1.0
CG1 A:VAL67 4.0 27.0 1.0
CG A:LEU41 4.2 38.2 1.0
CB A:GLN36 4.5 42.3 1.0
C9 A:551406 4.5 63.5 1.0
CD1 A:LEU41 4.5 40.0 1.0
C16 A:551406 4.5 47.2 1.0
O A:GLN36 4.5 35.7 1.0
CB A:TYR39 4.6 31.8 1.0
CG2 A:VAL67 4.7 27.7 1.0
O A:TYR39 4.8 37.5 1.0
OE1 A:GLN36 4.8 77.2 1.0
CB A:VAL67 4.8 27.6 1.0
CG2 A:VAL101 4.9 39.0 1.0
C18 A:551406 4.9 49.0 1.0

Chlorine binding site 3 out of 5 in 5cx9

Go back to Chlorine Binding Sites List in 5cx9
Chlorine binding site 3 out of 5 in the Crystal Structure of CK2ALPHA with (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate 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 (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:69.8
occ:1.00
 CL A:551407 0.0 69.8 1.0
C12 A:551407 1.7 66.1 1.0
C13 A:551407 2.7 64.2 1.0
C11 A:551407 2.7 64.5 1.0
C14 A:551407 3.1 64.4 1.0
C19 A:551407 3.2 65.5 1.0
O A:HOH638 3.7 35.1 1.0
C8 A:551407 4.0 63.3 1.0
C10 A:551407 4.0 64.6 1.0
CB A:HIS183 4.0 22.4 1.0
C15 A:551407 4.1 63.5 1.0
C18 A:551407 4.3 66.8 1.0
ND1 A:HIS183 4.3 27.4 1.0
CG A:HIS183 4.4 25.4 1.0
C9 A:551407 4.5 63.6 1.0
OE1 A:GLN186 5.0 56.2 1.0

Chlorine binding site 4 out of 5 in 5cx9

Go back to Chlorine Binding Sites List in 5cx9
Chlorine binding site 4 out of 5 in the Crystal Structure of CK2ALPHA with (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate 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 (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:87.4
occ:1.00
 CL B:551403 0.0 87.4 1.0
C12 B:551403 1.7 78.2 1.0
C13 B:551403 2.7 71.6 1.0
C11 B:551403 2.7 77.8 1.0
CG1 B:VAL162 2.7 34.4 1.0
CB B:VAL162 3.0 33.2 1.0
C14 B:551403 3.1 79.6 1.0
CE B:MET221 3.5 35.5 1.0
CG2 B:VAL162 3.6 32.3 1.0
CD1 B:ILE140 3.6 34.8 1.0
C15 B:551403 3.6 80.3 1.0
C19 B:551403 3.7 80.1 1.0
CD1 B:ILE164 3.9 52.4 1.0
C8 B:551403 4.0 68.0 1.0
C10 B:551403 4.0 75.3 1.0
CA B:VAL162 4.4 28.5 1.0
O B:VAL162 4.4 33.4 1.0
C9 B:551403 4.5 72.7 1.0
CG1 B:ILE164 4.5 42.9 1.0
CG1 B:ILE140 4.6 32.0 1.0
CD1 B:LEU171 4.6 33.5 1.0
C16 B:551403 4.6 80.2 1.0
C B:VAL162 4.7 33.7 1.0
C18 B:551403 4.7 80.2 1.0
CA B:PRO159 4.9 29.8 1.0
O B:PRO159 4.9 29.6 1.0

Chlorine binding site 5 out of 5 in 5cx9

Go back to Chlorine Binding Sites List in 5cx9
Chlorine binding site 5 out of 5 in the Crystal Structure of CK2ALPHA with (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate 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 (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:32.9
occ:0.50
 CL B:551404 0.0 32.9 0.5
C12 B:551404 1.7 33.0 0.5
C13 B:551404 2.7 33.0 0.5
C11 B:551404 2.7 33.1 0.5
C14 B:551404 3.1 33.1 0.5
C15 B:551404 3.3 32.6 0.5
CD2 B:LEU41 3.8 54.9 1.0
C8 B:551404 4.0 33.0 0.5
C10 B:551404 4.0 33.2 0.5
CG1 B:VAL67 4.1 44.3 1.0
C19 B:551404 4.1 33.7 0.5
CB B:GLN36 4.1 52.1 1.0
CG B:LEU41 4.2 55.8 1.0
CB B:TYR39 4.3 43.6 1.0
C16 B:551404 4.3 32.6 0.5
C9 B:551404 4.5 33.1 0.5
CG2 B:VAL101 4.6 49.5 1.0
CD1 B:LEU41 4.6 55.9 1.0
O B:GLN36 4.6 49.7 1.0
CG2 B:VAL67 4.6 45.4 1.0
CB B:VAL67 4.8 44.5 1.0
OE1 B:GLN36 4.8 91.3 1.0
CA B:GLN36 4.8 50.2 1.0
O B:TYR39 4.9 52.7 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 06:19:42 2024

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