Atomistry » Chlorine » PDB 4ywy-4z6t » 4z16
Atomistry »
  Chlorine »
    PDB 4ywy-4z6t »
      4z16 »

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 26 04:19:48 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy