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Chlorine in PDB 4z16: Crystal Structure of the JAK3 Kinase Domain Covalently Bound to N-(3- (((5-Chloro-2-((2-Methoxy-4-(4-Methylpiperazin-1-Yl)Phenyl)Amino) Pyrimidin-4-Yl)Amino)Methyl)Phenyl)Acrylamide

Enzymatic activity of Crystal Structure of the JAK3 Kinase Domain Covalently Bound to N-(3- (((5-Chloro-2-((2-Methoxy-4-(4-Methylpiperazin-1-Yl)Phenyl)Amino) Pyrimidin-4-Yl)Amino)Methyl)Phenyl)Acrylamide

All present enzymatic activity of Crystal Structure of the JAK3 Kinase Domain Covalently Bound to N-(3- (((5-Chloro-2-((2-Methoxy-4-(4-Methylpiperazin-1-Yl)Phenyl)Amino) Pyrimidin-4-Yl)Amino)Methyl)Phenyl)Acrylamide:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of the JAK3 Kinase Domain Covalently Bound to N-(3- (((5-Chloro-2-((2-Methoxy-4-(4-Methylpiperazin-1-Yl)Phenyl)Amino) Pyrimidin-4-Yl)Amino)Methyl)Phenyl)Acrylamide, PDB code: 4z16 was solved by R.Mcnally, L.Tan, N.S.Gray, M.J.Eck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 92.91 / 2.90
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 57.625, 68.207, 93.130, 92.64, 93.06, 86.20
R / Rfree (%) 20.2 / 24

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the JAK3 Kinase Domain Covalently Bound to N-(3- (((5-Chloro-2-((2-Methoxy-4-(4-Methylpiperazin-1-Yl)Phenyl)Amino) Pyrimidin-4-Yl)Amino)Methyl)Phenyl)Acrylamide (pdb code 4z16). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of the JAK3 Kinase Domain Covalently Bound to N-(3- (((5-Chloro-2-((2-Methoxy-4-(4-Methylpiperazin-1-Yl)Phenyl)Amino) Pyrimidin-4-Yl)Amino)Methyl)Phenyl)Acrylamide, PDB code: 4z16:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4z16

Go back to Chlorine Binding Sites List in 4z16
Chlorine binding site 1 out of 4 in the Crystal Structure of the JAK3 Kinase Domain Covalently Bound to N-(3- (((5-Chloro-2-((2-Methoxy-4-(4-Methylpiperazin-1-Yl)Phenyl)Amino) Pyrimidin-4-Yl)Amino)Methyl)Phenyl)Acrylamide


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 the JAK3 Kinase Domain Covalently Bound to N-(3- (((5-Chloro-2-((2-Methoxy-4-(4-Methylpiperazin-1-Yl)Phenyl)Amino) Pyrimidin-4-Yl)Amino)Methyl)Phenyl)Acrylamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2000

b:58.1
occ:1.00
 CL5 A:4LH2000 0.0 58.1 1.0
C5 A:4LH2000 1.8 53.6 1.0
C6 A:4LH2000 2.8 50.6 1.0
C4 A:4LH2000 2.8 50.9 1.0
NAZ A:4LH2000 3.0 47.5 1.0
CB A:ALA853 3.6 47.0 1.0
SD A:MET902 3.6 58.1 1.0
CE A:MET902 3.6 54.9 1.0
CB A:MET902 3.9 48.1 1.0
O A:HOH2105 3.9 38.8 1.0
O A:GLU903 4.0 45.5 1.0
N3 A:4LH2000 4.0 51.8 1.0
N1 A:4LH2000 4.1 49.8 1.0
CG2 A:VAL884 4.1 41.9 1.0
CD1 A:LEU956 4.3 40.5 1.0
CAV A:4LH2000 4.4 45.5 1.0
CG A:MET902 4.4 52.4 1.0
C2 A:4LH2000 4.6 50.6 1.0
CG1 A:VAL836 4.6 51.1 1.0
CAI A:4LH2000 4.7 39.4 1.0
O A:HOH2108 4.8 44.3 1.0
CA A:ALA853 5.0 46.2 1.0

Chlorine binding site 2 out of 4 in 4z16

Go back to Chlorine Binding Sites List in 4z16
Chlorine binding site 2 out of 4 in the Crystal Structure of the JAK3 Kinase Domain Covalently Bound to N-(3- (((5-Chloro-2-((2-Methoxy-4-(4-Methylpiperazin-1-Yl)Phenyl)Amino) Pyrimidin-4-Yl)Amino)Methyl)Phenyl)Acrylamide


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 the JAK3 Kinase Domain Covalently Bound to N-(3- (((5-Chloro-2-((2-Methoxy-4-(4-Methylpiperazin-1-Yl)Phenyl)Amino) Pyrimidin-4-Yl)Amino)Methyl)Phenyl)Acrylamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl2000

b:43.1
occ:1.00
 CL5 B:4LH2000 0.0 43.1 1.0
C5 B:4LH2000 1.7 41.5 1.0
C6 B:4LH2000 2.7 41.0 1.0
C4 B:4LH2000 2.7 39.9 1.0
NAZ B:4LH2000 3.0 34.1 1.0
CB B:ALA853 3.6 41.0 1.0
SD B:MET902 3.6 46.5 1.0
CE B:MET902 3.7 42.9 1.0
CB B:MET902 3.9 37.8 1.0
O B:GLU903 4.0 38.0 1.0
N3 B:4LH2000 4.0 43.5 1.0
N1 B:4LH2000 4.0 41.9 1.0
CG2 B:VAL884 4.1 34.8 1.0
CD1 B:LEU956 4.3 41.1 1.0
CAV B:4LH2000 4.4 32.0 1.0
CG B:MET902 4.4 41.7 1.0
C2 B:4LH2000 4.5 42.8 1.0
CG1 B:VAL836 4.6 52.4 1.0
CAI B:4LH2000 4.7 27.3 1.0

Chlorine binding site 3 out of 4 in 4z16

Go back to Chlorine Binding Sites List in 4z16
Chlorine binding site 3 out of 4 in the Crystal Structure of the JAK3 Kinase Domain Covalently Bound to N-(3- (((5-Chloro-2-((2-Methoxy-4-(4-Methylpiperazin-1-Yl)Phenyl)Amino) Pyrimidin-4-Yl)Amino)Methyl)Phenyl)Acrylamide


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 the JAK3 Kinase Domain Covalently Bound to N-(3- (((5-Chloro-2-((2-Methoxy-4-(4-Methylpiperazin-1-Yl)Phenyl)Amino) Pyrimidin-4-Yl)Amino)Methyl)Phenyl)Acrylamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl2000

b:44.6
occ:1.00
 CL5 C:4LH2000 0.0 44.6 1.0
C5 C:4LH2000 1.8 45.8 1.0
C6 C:4LH2000 2.7 44.9 1.0
C4 C:4LH2000 2.8 45.9 1.0
NAZ C:4LH2000 3.0 41.6 1.0
CB C:ALA853 3.6 39.4 1.0
SD C:MET902 3.6 46.0 1.0
CE C:MET902 3.7 41.7 1.0
O C:GLU903 3.9 38.6 1.0
CB C:MET902 3.9 37.2 1.0
N3 C:4LH2000 4.0 48.3 1.0
N1 C:4LH2000 4.1 46.0 1.0
CG2 C:VAL884 4.1 39.5 1.0
CD1 C:LEU956 4.3 45.6 1.0
CAV C:4LH2000 4.4 39.5 1.0
CG C:MET902 4.4 41.1 1.0
C2 C:4LH2000 4.5 49.4 1.0
CG1 C:VAL836 4.6 44.7 1.0
CAI C:4LH2000 4.7 36.6 1.0

Chlorine binding site 4 out of 4 in 4z16

Go back to Chlorine Binding Sites List in 4z16
Chlorine binding site 4 out of 4 in the Crystal Structure of the JAK3 Kinase Domain Covalently Bound to N-(3- (((5-Chloro-2-((2-Methoxy-4-(4-Methylpiperazin-1-Yl)Phenyl)Amino) Pyrimidin-4-Yl)Amino)Methyl)Phenyl)Acrylamide


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 the JAK3 Kinase Domain Covalently Bound to N-(3- (((5-Chloro-2-((2-Methoxy-4-(4-Methylpiperazin-1-Yl)Phenyl)Amino) Pyrimidin-4-Yl)Amino)Methyl)Phenyl)Acrylamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl2000

b:41.7
occ:1.00
 CL5 D:4LH2000 0.0 41.7 1.0
C5 D:4LH2000 1.7 45.4 1.0
C6 D:4LH2000 2.7 45.8 1.0
C4 D:4LH2000 2.8 47.0 1.0
NAZ D:4LH2000 3.0 45.5 1.0
SD D:MET902 3.6 40.8 1.0
CB D:ALA853 3.6 38.4 1.0
CE D:MET902 3.7 36.7 1.0
O D:GLU903 3.9 36.1 1.0
CB D:MET902 3.9 33.4 1.0
N3 D:4LH2000 4.0 48.4 1.0
N1 D:4LH2000 4.0 46.9 1.0
CG2 D:VAL884 4.0 38.6 1.0
CD1 D:LEU956 4.2 41.8 1.0
CG D:MET902 4.4 36.8 1.0
CAV D:4LH2000 4.4 44.9 1.0
C2 D:4LH2000 4.5 48.2 1.0
CAI D:4LH2000 4.7 42.0 1.0
CG1 D:VAL836 4.8 54.6 1.0

Reference:

L.Tan, K.Akahane, R.Mcnally, K.M.Reyskens, S.B.Ficarro, S.Liu, G.S.Herter-Sprie, S.Koyama, M.J.Pattison, K.Labella, L.Johannessen, E.A.Akbay, K.K.Wong, D.A.Frank, J.A.Marto, T.A.Look, J.S.Arthur, M.J.Eck, N.S.Gray. Development of Selective Covalent Janus Kinase 3 Inhibitors. J.Med.Chem. V. 58 6589 2015.
ISSN: ISSN 0022-2623
PubMed: 26258521
DOI: 10.1021/ACS.JMEDCHEM.5B00710
Page generated: Fri Jul 11 23:32:24 2025

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