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Chlorine in PDB 4zim: Crystal Structure of Janus Kinase 2 in Complex with A 9H-Carbazole-1- Carboxamide Inhibitor

Enzymatic activity of Crystal Structure of Janus Kinase 2 in Complex with A 9H-Carbazole-1- Carboxamide Inhibitor

All present enzymatic activity of Crystal Structure of Janus Kinase 2 in Complex with A 9H-Carbazole-1- Carboxamide Inhibitor:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of Janus Kinase 2 in Complex with A 9H-Carbazole-1- Carboxamide Inhibitor, PDB code: 4zim was solved by J.S.Sack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.46 / 2.65
Space group P 41
Cell size a, b, c (Å), α, β, γ (°) 112.390, 112.390, 70.810, 90.00, 90.00, 90.00
R / Rfree (%) 20.2 / 27.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Janus Kinase 2 in Complex with A 9H-Carbazole-1- Carboxamide Inhibitor (pdb code 4zim). 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 Janus Kinase 2 in Complex with A 9H-Carbazole-1- Carboxamide Inhibitor, PDB code: 4zim:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4zim

Go back to Chlorine Binding Sites List in 4zim
Chlorine binding site 1 out of 4 in the Crystal Structure of Janus Kinase 2 in Complex with A 9H-Carbazole-1- Carboxamide Inhibitor


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 Janus Kinase 2 in Complex with A 9H-Carbazole-1- Carboxamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1201

b:34.1
occ:1.00
 CL1 A:4OK1201 0.0 34.1 1.0
C17 A:4OK1201 1.7 37.2 1.0
C4 A:4OK1201 2.7 32.9 1.0
C18 A:4OK1201 2.7 40.2 1.0
CL2 A:4OK1201 3.2 46.8 1.0
OD1 A:ASP994 3.7 25.4 1.0
CG A:ASP994 3.9 24.0 1.0
O A:HOH1362 3.9 45.5 1.0
O A:HOH1367 4.0 33.1 1.0
C1 A:4OK1201 4.0 26.3 1.0
C8 A:4OK1201 4.0 32.3 1.0
OD2 A:ASP994 4.3 30.2 1.0
CG2 A:VAL863 4.3 24.8 1.0
CE A:LYS882 4.4 16.6 1.0
CB A:ASP994 4.5 15.1 1.0
C11 A:4OK1201 4.5 24.6 1.0
NZ A:LYS882 4.6 19.9 1.0
OD1 A:ASN981 4.8 22.4 1.0

Chlorine binding site 2 out of 4 in 4zim

Go back to Chlorine Binding Sites List in 4zim
Chlorine binding site 2 out of 4 in the Crystal Structure of Janus Kinase 2 in Complex with A 9H-Carbazole-1- Carboxamide Inhibitor


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 Janus Kinase 2 in Complex with A 9H-Carbazole-1- Carboxamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1201

b:46.8
occ:1.00
 CL2 A:4OK1201 0.0 46.8 1.0
C18 A:4OK1201 1.7 40.2 1.0
C8 A:4OK1201 2.7 32.3 1.0
C17 A:4OK1201 2.7 37.2 1.0
CL1 A:4OK1201 3.2 34.1 1.0
C A:GLY856 3.5 45.8 1.0
O A:LYS857 3.5 59.1 1.0
CA A:GLY856 3.5 37.7 1.0
N A:LYS857 3.7 48.6 1.0
O A:GLY856 4.0 43.6 1.0
C11 A:4OK1201 4.0 24.6 1.0
C4 A:4OK1201 4.0 32.9 1.0
C A:LYS857 4.2 60.6 1.0
O A:HOH1311 4.2 31.8 1.0
CA A:LYS857 4.5 51.0 1.0
C1 A:4OK1201 4.5 26.3 1.0
N A:GLY856 4.5 36.2 1.0
CG2 A:VAL863 4.6 24.8 1.0
CB A:VAL863 4.7 25.1 1.0
N A:VAL863 4.9 27.1 1.0

Chlorine binding site 3 out of 4 in 4zim

Go back to Chlorine Binding Sites List in 4zim
Chlorine binding site 3 out of 4 in the Crystal Structure of Janus Kinase 2 in Complex with A 9H-Carbazole-1- Carboxamide Inhibitor


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 Janus Kinase 2 in Complex with A 9H-Carbazole-1- Carboxamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1201

b:36.3
occ:1.00
 CL1 B:4OK1201 0.0 36.3 1.0
C17 B:4OK1201 1.7 33.7 1.0
C4 B:4OK1201 2.7 30.3 1.0
C18 B:4OK1201 2.7 36.0 1.0
CL2 B:4OK1201 3.2 38.8 1.0
OD1 B:ASP994 3.5 26.5 1.0
O B:HOH1396 3.7 47.9 1.0
CG B:ASP994 3.9 25.5 1.0
O B:HOH1400 3.9 26.8 1.0
CE B:LYS882 3.9 17.5 1.0
C1 B:4OK1201 4.0 28.8 1.0
C8 B:4OK1201 4.0 32.5 1.0
O B:HOH1322 4.1 39.1 1.0
NZ B:LYS882 4.2 24.9 1.0
CG2 B:VAL863 4.2 19.6 1.0
OD2 B:ASP994 4.2 24.6 1.0
C11 B:4OK1201 4.5 27.9 1.0
CB B:ASP994 4.6 20.8 1.0
CD B:LYS882 4.8 14.4 1.0

Chlorine binding site 4 out of 4 in 4zim

Go back to Chlorine Binding Sites List in 4zim
Chlorine binding site 4 out of 4 in the Crystal Structure of Janus Kinase 2 in Complex with A 9H-Carbazole-1- Carboxamide Inhibitor


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 Janus Kinase 2 in Complex with A 9H-Carbazole-1- Carboxamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1201

b:38.8
occ:1.00
 CL2 B:4OK1201 0.0 38.8 1.0
C18 B:4OK1201 1.7 36.0 1.0
C8 B:4OK1201 2.7 32.5 1.0
C17 B:4OK1201 2.7 33.7 1.0
CL1 B:4OK1201 3.2 36.3 1.0
C B:GLY856 3.4 33.0 1.0
O B:LYS857 3.5 45.1 1.0
N B:LYS857 3.6 34.8 1.0
CA B:GLY856 3.7 26.3 1.0
O B:GLY856 3.7 31.1 1.0
C B:LYS857 3.9 46.0 1.0
C11 B:4OK1201 4.0 27.9 1.0
C4 B:4OK1201 4.0 30.3 1.0
O B:HOH1392 4.1 35.6 1.0
CG2 B:VAL863 4.1 19.6 1.0
CA B:LYS857 4.2 36.5 1.0
O B:HOH1400 4.2 26.8 1.0
CB B:VAL863 4.4 21.0 1.0
C1 B:4OK1201 4.5 28.8 1.0
N B:GLY858 4.5 47.7 1.0
N B:VAL863 4.5 21.8 1.0
N B:GLY856 4.6 25.8 1.0
O B:HOH1396 4.6 47.9 1.0
O B:HOH1375 4.8 38.9 1.0
CA B:GLY858 5.0 48.7 1.0

Reference:

K.Zimmermann, X.Sang, H.A.Mastalerz, W.L.Johnson, G.Zhang, Q.Liu, D.Batt, L.J.Lombardo, D.Vyas, G.L.Trainor, J.S.Tokarski, M.V.Lorenzi, D.You, M.M.Gottardis, J.Lippy, J.Khan, J.S.Sack, A.V.Purandare. 9H-Carbazole-1-Carboxamides As Potent and Selective JAK2 Inhibitors. Bioorg.Med.Chem.Lett. V. 25 2809 2015.
ISSN: ESSN 1464-3405
PubMed: 25987372
DOI: 10.1016/J.BMCL.2015.04.101
Page generated: Sat Dec 12 11:28:18 2020

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