Chlorine in PDB 5vja: Crystal Structure of Human Zipper-Interacting Protein Kinase (Zipk, Alias DAPK3) in Complex with A Pyrazolo[3,4-D]Pyrimidinone Ligand (HS38)

Enzymatic activity of Crystal Structure of Human Zipper-Interacting Protein Kinase (Zipk, Alias DAPK3) in Complex with A Pyrazolo[3,4-D]Pyrimidinone Ligand (HS38)

All present enzymatic activity of Crystal Structure of Human Zipper-Interacting Protein Kinase (Zipk, Alias DAPK3) in Complex with A Pyrazolo[3,4-D]Pyrimidinone Ligand (HS38):
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Human Zipper-Interacting Protein Kinase (Zipk, Alias DAPK3) in Complex with A Pyrazolo[3,4-D]Pyrimidinone Ligand (HS38), PDB code: 5vja was solved by D.A.Carlson, M.R.Singer, C.Sutherland, C.Redondo, L.Alexander, P.F.Hughes, S.Knapp, J.A.Macdonald, T.A.J.Haystead, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 115.02 / 2.46
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 53.492, 98.491, 115.022, 90.00, 90.07, 90.00
R / Rfree (%) 18.8 / 23.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Zipper-Interacting Protein Kinase (Zipk, Alias DAPK3) in Complex with A Pyrazolo[3,4-D]Pyrimidinone Ligand (HS38) (pdb code 5vja). 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 Human Zipper-Interacting Protein Kinase (Zipk, Alias DAPK3) in Complex with A Pyrazolo[3,4-D]Pyrimidinone Ligand (HS38), PDB code: 5vja:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5vja

Go back to Chlorine Binding Sites List in 5vja
Chlorine binding site 1 out of 4 in the Crystal Structure of Human Zipper-Interacting Protein Kinase (Zipk, Alias DAPK3) in Complex with A Pyrazolo[3,4-D]Pyrimidinone Ligand (HS38)


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 Human Zipper-Interacting Protein Kinase (Zipk, Alias DAPK3) in Complex with A Pyrazolo[3,4-D]Pyrimidinone Ligand (HS38) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1002

b:44.2
occ:1.00
 CL A:DUK1002 0.0 44.2 1.0
C1 A:DUK1002 1.7 30.9 1.0
C A:DUK1002 2.6 29.3 1.0
C3 A:DUK1002 2.7 32.7 1.0
O A:HOH1159 3.1 18.1 1.0
O A:VAL96 3.4 30.1 1.0
CE A:MET146 3.6 31.9 1.0
CG2 A:VAL96 3.8 27.8 1.0
C2 A:DUK1002 3.9 26.7 1.0
C5 A:DUK1002 3.9 34.9 1.0
CD1 A:LEU19 4.2 26.6 1.0
CD2 A:LEU19 4.4 28.8 1.0
C4 A:DUK1002 4.4 31.6 1.0
CB A:LEU19 4.5 28.7 1.0
CG A:LEU19 4.6 28.2 1.0
C A:VAL96 4.6 28.4 1.0
O A:HOH1161 4.8 22.7 1.0

Chlorine binding site 2 out of 4 in 5vja

Go back to Chlorine Binding Sites List in 5vja
Chlorine binding site 2 out of 4 in the Crystal Structure of Human Zipper-Interacting Protein Kinase (Zipk, Alias DAPK3) in Complex with A Pyrazolo[3,4-D]Pyrimidinone Ligand (HS38)


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 Human Zipper-Interacting Protein Kinase (Zipk, Alias DAPK3) in Complex with A Pyrazolo[3,4-D]Pyrimidinone Ligand (HS38) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1002

b:45.6
occ:1.00
 CL B:DUK1002 0.0 45.6 1.0
C1 B:DUK1002 1.7 33.9 1.0
C B:DUK1002 2.7 32.8 1.0
C3 B:DUK1002 2.7 35.5 1.0
O B:HOH1125 3.2 30.9 1.0
O B:VAL96 3.3 27.6 1.0
CE B:MET146 3.8 33.7 1.0
CG2 B:VAL96 3.9 25.3 1.0
C2 B:DUK1002 4.0 30.5 1.0
C5 B:DUK1002 4.0 36.2 1.0
CD1 B:LEU19 4.1 26.0 1.0
CD2 B:LEU19 4.3 27.7 1.0
CB B:LEU19 4.4 27.2 1.0
C4 B:DUK1002 4.5 34.6 1.0
CG B:LEU19 4.5 26.9 1.0
C B:VAL96 4.6 27.0 1.0
O B:HOH1221 4.8 56.2 1.0
CD1 B:LEU95 4.9 27.1 1.0
O B:HOH1132 5.0 28.0 1.0

Chlorine binding site 3 out of 4 in 5vja

Go back to Chlorine Binding Sites List in 5vja
Chlorine binding site 3 out of 4 in the Crystal Structure of Human Zipper-Interacting Protein Kinase (Zipk, Alias DAPK3) in Complex with A Pyrazolo[3,4-D]Pyrimidinone Ligand (HS38)


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 Human Zipper-Interacting Protein Kinase (Zipk, Alias DAPK3) in Complex with A Pyrazolo[3,4-D]Pyrimidinone Ligand (HS38) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1002

b:65.6
occ:1.00
 CL C:DUK1002 0.0 65.6 1.0
C1 C:DUK1002 1.7 60.9 1.0
C C:DUK1002 2.6 63.7 1.0
C3 C:DUK1002 2.7 58.7 1.0
CE C:MET146 3.7 58.5 1.0
O C:VAL96 3.8 63.9 1.0
O C:HOH1198 3.9 41.7 1.0
C2 C:DUK1002 3.9 61.7 1.0
C5 C:DUK1002 4.0 64.1 1.0
CD1 C:LEU19 4.1 73.1 1.0
C4 C:DUK1002 4.5 66.9 1.0
CB C:LEU19 4.5 69.0 1.0
CD1 C:LEU95 4.6 52.6 1.0
CG C:LEU19 4.7 73.5 1.0
CD2 C:LEU19 4.9 76.2 1.0
C C:VAL96 4.9 61.7 1.0

Chlorine binding site 4 out of 4 in 5vja

Go back to Chlorine Binding Sites List in 5vja
Chlorine binding site 4 out of 4 in the Crystal Structure of Human Zipper-Interacting Protein Kinase (Zipk, Alias DAPK3) in Complex with A Pyrazolo[3,4-D]Pyrimidinone Ligand (HS38)


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 Human Zipper-Interacting Protein Kinase (Zipk, Alias DAPK3) in Complex with A Pyrazolo[3,4-D]Pyrimidinone Ligand (HS38) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl303

b:70.2
occ:1.00
 CL D:DUK303 0.0 70.2 1.0
C1 D:DUK303 1.7 54.5 1.0
C D:DUK303 2.6 56.4 1.0
C3 D:DUK303 2.7 47.1 1.0
CE D:MET146 3.6 52.9 1.0
O D:VAL96 3.7 52.3 1.0
C2 D:DUK303 3.9 51.5 1.0
C5 D:DUK303 4.0 46.7 1.0
CD1 D:LEU19 4.1 69.0 1.0
C4 D:DUK303 4.5 52.0 1.0
CB D:LEU19 4.5 62.8 1.0
CD1 D:LEU95 4.6 44.1 1.0
CG D:LEU19 4.7 70.0 1.0
C D:VAL96 4.9 50.2 1.0
CD2 D:LEU19 4.9 71.1 1.0

Reference:

D.A.Carlson, M.R.Singer, C.Sutherland, C.Redondo, L.T.Alexander, P.F.Hughes, S.Knapp, S.B.Gurley, M.A.Sparks, J.A.Macdonald, T.A.J.Haystead. Targeting Pim Kinases and DAPK3 to Control Hypertension. Cell Chem Biol V. 25 1195 2018.
ISSN: ESSN 2451-9448
PubMed: 30033129
DOI: 10.1016/J.CHEMBIOL.2018.06.006
Page generated: Sat Dec 12 12:34:23 2020

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