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Chlorine in PDB 5cu2: Crystal Structure of CK2ALPHA with 2-Hydroxy-5-Methylbenzoic Acid and (Methyl 4-((3-(3-Chloro-4-(Phenyl)Benzylamino)Propyl)Amino)-4- Oxobutanoat Bound

Enzymatic activity of Crystal Structure of CK2ALPHA with 2-Hydroxy-5-Methylbenzoic Acid and (Methyl 4-((3-(3-Chloro-4-(Phenyl)Benzylamino)Propyl)Amino)-4- Oxobutanoat Bound

All present enzymatic activity of Crystal Structure of CK2ALPHA with 2-Hydroxy-5-Methylbenzoic Acid and (Methyl 4-((3-(3-Chloro-4-(Phenyl)Benzylamino)Propyl)Amino)-4- Oxobutanoat Bound:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of CK2ALPHA with 2-Hydroxy-5-Methylbenzoic Acid and (Methyl 4-((3-(3-Chloro-4-(Phenyl)Benzylamino)Propyl)Amino)-4- Oxobutanoat Bound, PDB code: 5cu2 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) 167.18 / 1.71
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 64.780, 68.257, 334.360, 90.00, 90.00, 90.00
R / Rfree (%) 18.3 / 20.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of CK2ALPHA with 2-Hydroxy-5-Methylbenzoic Acid and (Methyl 4-((3-(3-Chloro-4-(Phenyl)Benzylamino)Propyl)Amino)-4- Oxobutanoat Bound (pdb code 5cu2). 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 2-Hydroxy-5-Methylbenzoic Acid and (Methyl 4-((3-(3-Chloro-4-(Phenyl)Benzylamino)Propyl)Amino)-4- Oxobutanoat Bound, PDB code: 5cu2:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 5cu2

Go back to Chlorine Binding Sites List in 5cu2
Chlorine binding site 1 out of 5 in the Crystal Structure of CK2ALPHA with 2-Hydroxy-5-Methylbenzoic Acid and (Methyl 4-((3-(3-Chloro-4-(Phenyl)Benzylamino)Propyl)Amino)-4- Oxobutanoat 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 2-Hydroxy-5-Methylbenzoic Acid and (Methyl 4-((3-(3-Chloro-4-(Phenyl)Benzylamino)Propyl)Amino)-4- Oxobutanoat Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:60.1
occ:1.00
 CL A:551401 0.0 60.1 1.0
C12 A:551401 1.7 38.3 1.0
CE A:MET221 2.3 24.5 1.0
C13 A:551401 2.7 32.9 1.0
C11 A:551401 2.7 35.2 1.0
C19 A:551401 2.9 38.0 1.0
C14 A:551401 3.1 37.6 1.0
CB A:VAL162 3.8 20.0 1.0
SD A:MET221 3.9 27.2 1.0
C8 A:551401 4.0 31.2 1.0
C10 A:551401 4.0 37.9 1.0
CG1 A:VAL162 4.0 20.4 1.0
C18 A:551401 4.1 39.6 1.0
CD1 A:ILE140 4.1 20.4 1.0
CA A:PRO159 4.1 16.5 1.0
CG2 A:VAL162 4.1 20.4 1.0
C15 A:551401 4.4 43.5 1.0
CB A:PRO159 4.5 18.8 1.0
C9 A:551401 4.5 36.1 1.0
CG A:PRO159 4.6 22.7 1.0
CB A:MET221 4.8 17.2 1.0
N A:PRO159 4.8 16.8 1.0
CG A:MET221 4.8 21.2 1.0
O A:PRO159 4.8 17.6 1.0

Chlorine binding site 2 out of 5 in 5cu2

Go back to Chlorine Binding Sites List in 5cu2
Chlorine binding site 2 out of 5 in the Crystal Structure of CK2ALPHA with 2-Hydroxy-5-Methylbenzoic Acid and (Methyl 4-((3-(3-Chloro-4-(Phenyl)Benzylamino)Propyl)Amino)-4- Oxobutanoat 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 2-Hydroxy-5-Methylbenzoic Acid and (Methyl 4-((3-(3-Chloro-4-(Phenyl)Benzylamino)Propyl)Amino)-4- Oxobutanoat Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:54.1
occ:1.00
 CL A:551402 0.0 54.1 1.0
C12 A:551402 1.7 51.6 1.0
C13 A:551402 2.7 53.0 1.0
C11 A:551402 2.7 49.5 1.0
C14 A:551402 3.1 44.9 1.0
C15 A:551402 3.3 40.1 1.0
CD2 A:LEU41 3.8 33.6 1.0
CG1 A:VAL67 4.0 26.1 1.0
C8 A:551402 4.0 59.0 1.0
C10 A:551402 4.0 55.6 1.0
C19 A:551402 4.2 42.8 1.0
CB A:TYR39 4.3 27.8 1.0
O A:GLN36 4.4 31.3 1.0
CG A:LEU41 4.4 32.6 1.0
CG2 A:VAL101 4.4 28.2 1.0
C16 A:551402 4.5 36.9 1.0
C9 A:551402 4.5 58.8 1.0
CG2 A:VAL67 4.6 25.1 1.0
CB A:GLN36 4.8 37.1 1.0
CD1 A:LEU41 4.8 33.1 1.0
CB A:VAL67 4.8 25.3 1.0
O A:TYR39 4.9 32.6 1.0

Chlorine binding site 3 out of 5 in 5cu2

Go back to Chlorine Binding Sites List in 5cu2
Chlorine binding site 3 out of 5 in the Crystal Structure of CK2ALPHA with 2-Hydroxy-5-Methylbenzoic Acid and (Methyl 4-((3-(3-Chloro-4-(Phenyl)Benzylamino)Propyl)Amino)-4- Oxobutanoat 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 2-Hydroxy-5-Methylbenzoic Acid and (Methyl 4-((3-(3-Chloro-4-(Phenyl)Benzylamino)Propyl)Amino)-4- Oxobutanoat Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:54.0
occ:1.00
 CL A:551403 0.0 54.0 1.0
C12 A:551403 1.7 48.1 1.0
C13 A:551403 2.7 46.2 1.0
C11 A:551403 2.7 45.0 1.0
C14 A:551403 3.1 45.7 1.0
C19 A:551403 3.3 49.3 1.0
O A:HOH623 3.7 31.3 1.0
CB A:HIS183 3.9 19.9 1.0
C8 A:551403 4.0 46.3 1.0
C10 A:551403 4.0 44.5 1.0
C15 A:551403 4.1 46.6 1.0
ND1 A:HIS183 4.2 24.2 1.0
CG A:HIS183 4.3 22.1 1.0
C18 A:551403 4.4 52.5 1.0
C9 A:551403 4.5 45.0 1.0
OE1 A:GLN186 4.5 53.5 0.5
NE2 A:GLN186 4.9 29.5 0.5
O A:PRO184 5.0 21.7 1.0

Chlorine binding site 4 out of 5 in 5cu2

Go back to Chlorine Binding Sites List in 5cu2
Chlorine binding site 4 out of 5 in the Crystal Structure of CK2ALPHA with 2-Hydroxy-5-Methylbenzoic Acid and (Methyl 4-((3-(3-Chloro-4-(Phenyl)Benzylamino)Propyl)Amino)-4- Oxobutanoat 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 2-Hydroxy-5-Methylbenzoic Acid and (Methyl 4-((3-(3-Chloro-4-(Phenyl)Benzylamino)Propyl)Amino)-4- Oxobutanoat Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:69.5
occ:1.00
 CL B:551401 0.0 69.5 1.0
C12 B:551401 1.7 55.6 1.0
CG1 B:VAL162 2.6 26.2 1.0
C13 B:551401 2.7 46.8 1.0
C11 B:551401 2.7 54.6 1.0
C14 B:551401 3.1 57.5 1.0
CB B:VAL162 3.2 25.0 1.0
CD1 B:ILE164 3.4 42.7 1.0
C15 B:551401 3.6 59.5 1.0
CD1 B:ILE140 3.7 28.3 1.0
C19 B:551401 3.8 58.2 1.0
CE B:MET221 3.9 34.8 1.0
CG2 B:VAL162 3.9 24.4 1.0
C8 B:551401 4.0 40.8 1.0
C10 B:551401 4.0 51.1 1.0
CG1 B:ILE164 4.0 34.8 1.0
CD1 B:LEU171 4.3 28.2 1.0
O B:VAL162 4.3 25.4 1.0
CA B:VAL162 4.5 20.6 1.0
C9 B:551401 4.5 46.3 1.0
C16 B:551401 4.6 60.1 1.0
C B:VAL162 4.6 25.0 1.0
CG1 B:ILE140 4.6 25.8 1.0
C18 B:551401 4.7 57.3 1.0

Chlorine binding site 5 out of 5 in 5cu2

Go back to Chlorine Binding Sites List in 5cu2
Chlorine binding site 5 out of 5 in the Crystal Structure of CK2ALPHA with 2-Hydroxy-5-Methylbenzoic Acid and (Methyl 4-((3-(3-Chloro-4-(Phenyl)Benzylamino)Propyl)Amino)-4- Oxobutanoat 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 2-Hydroxy-5-Methylbenzoic Acid and (Methyl 4-((3-(3-Chloro-4-(Phenyl)Benzylamino)Propyl)Amino)-4- Oxobutanoat Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:45.0
occ:1.00
 CL B:551402 0.0 45.0 1.0
C12 B:551402 1.7 47.9 1.0
C13 B:551402 2.7 49.9 1.0
C11 B:551402 2.7 46.9 1.0
C15 B:551402 3.0 41.8 1.0
C14 B:551402 3.1 44.9 1.0
CD2 B:LEU41 3.9 41.4 1.0
C8 B:551402 4.0 51.9 1.0
C10 B:551402 4.0 51.3 1.0
CG1 B:VAL67 4.0 30.4 1.0
CG2 B:VAL101 4.1 34.2 1.0
C16 B:551402 4.2 39.6 1.0
CB B:TYR39 4.2 34.3 1.0
C19 B:551402 4.3 43.6 1.0
O B:GLN36 4.4 39.8 1.0
C9 B:551402 4.5 53.0 1.0
CG B:LEU41 4.5 41.1 1.0
CG2 B:VAL67 4.5 31.1 1.0
CB B:GLN36 4.6 39.8 1.0
CB B:VAL67 4.8 30.5 1.0
CA B:GLN36 4.8 37.6 1.0
CG B:TYR39 4.9 34.0 1.0
CD1 B:LEU41 4.9 40.6 1.0
CD2 B:TYR39 4.9 35.7 1.0
O B:TYR39 5.0 41.8 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 06:17:11 2024

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