Atomistry » Chlorine » PDB 4yx5-4z6u » 4z16
Atomistry »
  Chlorine »
    PDB 4yx5-4z6u »
      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 9J0N
Zn in 9J0O
Zn in 9J0P
Zn in 9FJX
Zn in 9EKB
Zn in 9C0F
Zn in 9CAH
Zn in 9CH0
Zn in 9CH3
Zn in 9CH1
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy