Chlorine in PDB 7uyv: Crystal Structure of JAK3 Kinase Domain in Complex with Compound 25

Enzymatic activity of Crystal Structure of JAK3 Kinase Domain in Complex with Compound 25

All present enzymatic activity of Crystal Structure of JAK3 Kinase Domain in Complex with Compound 25:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of JAK3 Kinase Domain in Complex with Compound 25, PDB code: 7uyv was solved by A.V.Toms, S.Leit, J.R.Greenwood, S.Mondal, S.Carriero, M.Dahlgren, G.C.Harriman, J.J.Kennedy-Smith, R.Kapeller, J.P.Lawson, D.L.Romero, M.Shelley, R.T.Wester, W.Westlin, J.J.Mc Elwee, W.Miao, S.D.Edmondson, C.E.Massee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 105.17 / 2.15
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 57.074, 114.166, 106.086, 90, 97.54, 90
R / Rfree (%) 22.1 / 26.3

Other elements in 7uyv:

The structure of Crystal Structure of JAK3 Kinase Domain in Complex with Compound 25 also contains other interesting chemical elements:

Fluorine (F) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of JAK3 Kinase Domain in Complex with Compound 25 (pdb code 7uyv). 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 JAK3 Kinase Domain in Complex with Compound 25, PDB code: 7uyv:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 7uyv

Go back to Chlorine Binding Sites List in 7uyv
Chlorine binding site 1 out of 5 in the Crystal Structure of JAK3 Kinase Domain in Complex with Compound 25


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 JAK3 Kinase Domain in Complex with Compound 25 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1201

b:15.2
occ:1.00
 CL30 A:OV51201 0.0 15.2 1.0
C29 A:OV51201 1.7 10.9 1.0
C28 A:OV51201 2.7 11.8 1.0
C23 A:OV51201 2.7 6.9 1.0
C15 A:OV51201 3.0 6.8 1.0
N16 A:OV51201 3.2 4.3 1.0
CB A:ALA966 3.5 23.8 1.0
CD2 A:LEU956 3.9 28.5 1.0
C14 A:OV51201 3.9 7.8 1.0
CB A:ASP967 3.9 29.9 1.0
O A:HOH1378 3.9 24.4 1.0
C27 A:OV51201 4.0 10.7 1.0
C24 A:OV51201 4.0 9.7 1.0
C17 A:OV51201 4.1 3.9 1.0
O A:ARG953 4.1 28.9 1.0
CA A:ASN954 4.1 26.8 1.0
N A:ASP967 4.1 27.2 1.0
CG A:LEU956 4.2 25.7 1.0
O A:ASN954 4.3 26.0 1.0
C A:ASN954 4.4 25.5 1.0
OD1 A:ASN954 4.4 30.8 1.0
C A:ALA966 4.4 25.8 1.0
CD1 A:LEU956 4.5 23.9 1.0
C26 A:OV51201 4.5 11.6 1.0
CA A:ASP967 4.5 28.4 1.0
CA A:ALA966 4.6 24.3 1.0
C13 A:OV51201 4.8 4.6 1.0
C22 A:OV51201 4.8 4.0 1.0
CB A:ASN954 4.8 27.1 1.0
CG A:ASP967 4.9 33.8 1.0
O A:HOH1417 4.9 15.2 1.0
C A:ARG953 5.0 29.4 1.0

Chlorine binding site 2 out of 5 in 7uyv

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Chlorine binding site 2 out of 5 in the Crystal Structure of JAK3 Kinase Domain in Complex with Compound 25


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 JAK3 Kinase Domain in Complex with Compound 25 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1201

b:14.7
occ:1.00
 CL30 B:OV51201 0.0 14.7 1.0
C29 B:OV51201 1.7 9.2 1.0
C28 B:OV51201 2.7 12.0 1.0
C23 B:OV51201 2.7 6.5 1.0
C15 B:OV51201 3.0 6.8 1.0
N16 B:OV51201 3.3 3.0 1.0
CB B:ALA966 3.7 21.7 1.0
CD2 B:LEU956 3.7 24.4 1.0
C14 B:OV51201 3.9 4.5 1.0
C27 B:OV51201 4.0 11.9 1.0
C24 B:OV51201 4.0 10.6 1.0
CB B:ASP967 4.0 26.7 1.0
CA B:ASN954 4.1 24.8 1.0
O B:ARG953 4.1 26.4 1.0
O B:ASN954 4.1 25.1 1.0
CG B:LEU956 4.1 23.2 1.0
C17 B:OV51201 4.2 4.2 1.0
N B:ASP967 4.2 24.7 1.0
C B:ASN954 4.3 24.3 1.0
OD1 B:ASN954 4.4 30.6 1.0
CD1 B:LEU956 4.4 23.2 1.0
C B:ALA966 4.5 23.4 1.0
C26 B:OV51201 4.5 12.1 1.0
CA B:ASP967 4.6 26.4 1.0
CA B:ALA966 4.7 22.0 1.0
C13 B:OV51201 4.7 3.8 1.0
CB B:ASN954 4.8 25.8 1.0
C22 B:OV51201 4.9 2.0 1.0
O B:HOH1412 4.9 17.0 1.0
C B:ARG953 5.0 26.4 1.0
CG B:ASP967 5.0 30.4 1.0

Chlorine binding site 3 out of 5 in 7uyv

Go back to Chlorine Binding Sites List in 7uyv
Chlorine binding site 3 out of 5 in the Crystal Structure of JAK3 Kinase Domain in Complex with Compound 25


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 JAK3 Kinase Domain in Complex with Compound 25 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1201

b:41.3
occ:1.00
 CL30 C:OV51201 0.0 41.3 1.0
C29 C:OV51201 1.7 37.2 1.0
C28 C:OV51201 2.7 36.2 1.0
C23 C:OV51201 2.7 34.7 1.0
C15 C:OV51201 3.0 33.3 1.0
N16 C:OV51201 3.3 30.2 1.0
CB C:ALA966 3.5 28.2 1.0
CD2 C:LEU956 3.7 35.2 1.0
C14 C:OV51201 3.8 31.7 1.0
C27 C:OV51201 4.0 35.9 1.0
CG C:LEU956 4.0 33.4 1.0
C24 C:OV51201 4.0 38.2 1.0
CA C:ASN954 4.1 31.2 1.0
O C:ASN954 4.1 29.0 1.0
CB C:ASP967 4.2 31.3 1.0
C17 C:OV51201 4.2 30.8 1.0
N C:ASP967 4.2 29.4 1.0
O C:ARG953 4.2 34.6 1.0
OD1 C:ASN954 4.4 38.3 1.0
C C:ASN954 4.4 30.1 1.0
CD1 C:LEU956 4.4 34.3 1.0
C C:ALA966 4.4 28.4 1.0
C26 C:OV51201 4.5 37.8 1.0
CA C:ALA966 4.6 28.0 1.0
O C:HOH1379 4.7 20.4 1.0
CA C:ASP967 4.7 30.1 1.0
C13 C:OV51201 4.7 30.2 1.0
CB C:ASN954 4.8 30.3 1.0
C22 C:OV51201 4.9 30.5 1.0

Chlorine binding site 4 out of 5 in 7uyv

Go back to Chlorine Binding Sites List in 7uyv
Chlorine binding site 4 out of 5 in the Crystal Structure of JAK3 Kinase Domain in Complex with Compound 25


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 JAK3 Kinase Domain in Complex with Compound 25 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1201

b:39.9
occ:1.00
 CL30 D:OV51201 0.0 39.9 1.0
C29 D:OV51201 1.7 36.4 1.0
C28 D:OV51201 2.7 36.4 1.0
C23 D:OV51201 2.7 34.0 1.0
C15 D:OV51201 3.0 34.1 1.0
N16 D:OV51201 3.3 31.1 1.0
CB D:ALA966 3.6 31.9 1.0
C14 D:OV51201 3.9 32.2 1.0
CD2 D:LEU956 3.9 32.6 1.0
C27 D:OV51201 4.0 37.0 1.0
C24 D:OV51201 4.0 36.6 1.0
CB D:ASP967 4.1 36.7 1.0
CA D:ASN954 4.1 33.3 1.0
O D:ARG953 4.1 35.7 1.0
CG D:LEU956 4.2 31.9 1.0
O D:ASN954 4.2 32.1 1.0
C17 D:OV51201 4.2 31.5 1.0
N D:ASP967 4.2 34.3 1.0
C D:ASN954 4.3 32.2 1.0
C D:ALA966 4.5 32.2 1.0
CD1 D:LEU956 4.5 29.6 1.0
C26 D:OV51201 4.5 37.8 1.0
OD1 D:ASN954 4.6 39.0 1.0
CA D:ALA966 4.7 31.0 1.0
CA D:ASP967 4.7 35.0 1.0
C13 D:OV51201 4.8 30.9 1.0
CB D:ASN954 4.8 33.4 1.0
C22 D:OV51201 4.9 30.3 1.0
CG D:ASP967 5.0 40.5 1.0

Chlorine binding site 5 out of 5 in 7uyv

Go back to Chlorine Binding Sites List in 7uyv
Chlorine binding site 5 out of 5 in the Crystal Structure of JAK3 Kinase Domain in Complex with Compound 25


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 JAK3 Kinase Domain in Complex with Compound 25 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1202

b:21.8
occ:1.00
 N D:LEU851 3.2 33.0 1.0
CB D:LEU851 3.8 32.0 1.0
CG D:LEU851 3.9 34.3 1.0
CA D:ALA850 4.0 36.1 1.0
CD1 D:LEU851 4.0 37.2 1.0
CA D:LEU851 4.1 32.0 1.0
C D:ALA850 4.1 33.9 1.0
CB D:ALA850 4.5 34.7 1.0
O D:LEU851 4.6 30.7 1.0
O D:GLY849 4.8 42.0 1.0
C D:LEU851 4.8 30.5 1.0

Reference:

S.Leit, J.R.Greenwood, S.Mondal, S.Carriero, M.Dahlgren, G.C.Harriman, J.J.Kennedy-Smith, R.Kapeller, J.P.Lawson, D.L.Romero, A.V.Toms, M.Shelley, R.T.Wester, W.Westlin, J.J.Mcelwee, W.Miao, S.D.Edmondson, C.E.Masse. Potent and Selective TYK2-JH1 Inhibitors Highly Efficacious in Rodent Model of Psoriasis. Bioorg.Med.Chem.Lett. V. 73 28891 2022.
ISSN: ESSN 1464-3405
PubMed: 35842205
DOI: 10.1016/J.BMCL.2022.128891
Page generated: Tue Jul 30 05:13:36 2024

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