Atomistry » Chlorine » PDB 4mlb-4ms4 » 4mq1
Atomistry »
  Chlorine »
    PDB 4mlb-4ms4 »
      4mq1 »

Chlorine in PDB 4mq1: The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor

Enzymatic activity of The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor

All present enzymatic activity of The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor:
2.7.12.1;

Protein crystallography data

The structure of The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor, PDB code: 4mq1 was solved by C.M.Lukacs, C.A.Janson, C.Garvie, L.Liang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.83 / 2.35
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 263.843, 64.939, 140.461, 90.00, 115.16, 90.00
R / Rfree (%) 20.2 / 24.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor (pdb code 4mq1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor, PDB code: 4mq1:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 4mq1

Go back to Chlorine Binding Sites List in 4mq1
Chlorine binding site 1 out of 8 in the The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:35.4
occ:1.00
CL2 A:2C3501 0.0 35.4 1.0
C22 A:2C3501 1.7 28.9 1.0
C17 A:2C3501 2.7 28.1 1.0
C21 A:2C3501 2.7 26.9 1.0
N16 A:2C3501 2.7 29.8 1.0
O A:GLU239 3.1 43.1 1.0
O11 A:2C3501 3.5 37.6 1.0
CB A:PHE238 3.7 36.4 1.0
CG2 A:VAL222 3.9 34.9 1.0
CD1 A:LEU241 3.9 38.1 1.0
CG A:LEU241 3.9 38.2 1.0
C20 A:2C3501 4.0 27.3 1.0
C18 A:2C3501 4.0 28.4 1.0
CB A:ALA186 4.0 49.5 1.0
C14 A:2C3501 4.1 32.0 1.0
C A:GLU239 4.3 39.3 1.0
N A:LEU241 4.3 37.3 1.0
CG A:PHE238 4.4 34.9 1.0
CB A:LEU241 4.4 36.3 1.0
C19 A:2C3501 4.5 28.1 1.0
C10 A:2C3501 4.5 33.9 1.0
CA A:MET240 4.7 41.5 1.0
C12 A:2C3501 4.7 31.2 1.0
CG1 A:VAL306 4.7 34.9 1.0
CD2 A:LEU294 4.7 36.3 1.0
C A:MET240 4.8 41.2 1.0
CD2 A:PHE238 4.9 32.0 1.0
N A:MET240 4.9 38.7 1.0
C A:PHE238 5.0 37.5 1.0
O15 A:2C3501 5.0 34.2 1.0
CA A:LEU241 5.0 37.5 1.0

Chlorine binding site 2 out of 8 in 4mq1

Go back to Chlorine Binding Sites List in 4mq1
Chlorine binding site 2 out of 8 in the The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:53.8
occ:1.00
CL3 A:2C3501 0.0 53.8 1.0
C33 A:2C3501 1.7 42.9 1.0
C32 A:2C3501 2.7 37.4 1.0
C35 A:2C3501 2.7 40.2 1.0
O A:HOH782 3.1 50.0 1.0
N A:GLY171 3.2 34.7 1.0
C A:GLY171 3.5 35.0 1.0
O A:GLY171 3.6 41.3 1.0
C A:PHE170 3.6 34.7 1.0
CB A:PHE170 3.6 38.1 1.0
CA A:GLY171 3.7 30.4 1.0
N A:PHE170 3.9 38.3 1.0
N A:GLN172 3.9 38.4 1.0
CA A:PHE170 3.9 37.0 1.0
C31 A:2C3501 3.9 34.0 1.0
C36 A:2C3501 3.9 38.5 1.0
CD A:LYS188 4.0 48.7 1.0
CG A:LYS188 4.0 47.7 1.0
O A:PHE170 4.2 37.6 1.0
CA A:GLY168 4.4 43.3 1.0
C37 A:2C3501 4.4 35.2 1.0
C A:GLY168 4.5 43.1 1.0
CA A:GLN172 4.5 36.8 1.0
O A:GLN172 4.6 34.0 1.0
N A:GLY168 4.6 49.8 1.0
O A:GLY168 4.6 42.6 1.0
C A:GLN172 4.7 35.6 1.0
CE A:LYS188 4.7 47.7 1.0
CG2 A:VAL173 4.9 40.7 1.0
CG A:PHE170 5.0 47.4 1.0
N A:SER169 5.0 41.1 1.0
O A:HOH601 5.0 45.5 1.0
NZ A:LYS188 5.0 46.3 1.0

Chlorine binding site 3 out of 8 in 4mq1

Go back to Chlorine Binding Sites List in 4mq1
Chlorine binding site 3 out of 8 in the The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:37.5
occ:1.00
CL2 B:2C3501 0.0 37.5 1.0
C22 B:2C3501 1.7 33.2 1.0
C17 B:2C3501 2.6 34.0 1.0
C21 B:2C3501 2.7 33.0 1.0
N16 B:2C3501 2.7 33.5 1.0
O B:GLU239 3.1 39.9 1.0
O11 B:2C3501 3.3 39.9 1.0
CB B:PHE238 3.7 39.5 1.0
CB B:ALA186 3.8 44.4 1.0
C18 B:2C3501 3.9 32.4 1.0
C20 B:2C3501 4.0 32.5 1.0
C14 B:2C3501 4.0 32.0 1.0
CD1 B:LEU241 4.0 37.9 1.0
CG2 B:VAL222 4.1 40.0 1.0
CG B:LEU241 4.2 36.5 1.0
CG B:PHE238 4.3 37.0 1.0
C B:GLU239 4.3 39.2 1.0
C10 B:2C3501 4.4 33.8 1.0
C19 B:2C3501 4.5 30.5 1.0
N B:LEU241 4.5 43.0 1.0
C12 B:2C3501 4.6 35.3 1.0
CB B:LEU241 4.6 37.1 1.0
CG1 B:VAL306 4.6 32.8 1.0
CA B:MET240 4.7 40.1 1.0
CD2 B:PHE238 4.7 34.4 1.0
O15 B:2C3501 4.9 35.1 1.0
CD1 B:PHE238 4.9 34.3 1.0
C B:MET240 5.0 45.3 1.0
C B:PHE238 5.0 40.0 1.0

Chlorine binding site 4 out of 8 in 4mq1

Go back to Chlorine Binding Sites List in 4mq1
Chlorine binding site 4 out of 8 in the The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:51.5
occ:1.00
CL3 B:2C3501 0.0 51.5 1.0
C33 B:2C3501 1.7 41.9 1.0
C35 B:2C3501 2.6 40.8 1.0
C32 B:2C3501 2.7 36.5 1.0
N B:GLY171 3.3 31.6 1.0
O B:HOH604 3.4 49.6 1.0
C B:GLY171 3.5 34.0 1.0
CD B:LYS188 3.5 42.7 1.0
CA B:GLY171 3.6 33.2 1.0
N B:GLN172 3.7 35.8 1.0
C B:PHE170 3.7 36.7 1.0
O B:GLY171 3.8 38.1 1.0
CB B:PHE170 3.9 45.0 1.0
C36 B:2C3501 3.9 40.2 1.0
C31 B:2C3501 3.9 34.8 1.0
CG B:LYS188 4.0 39.4 1.0
N B:PHE170 4.1 41.2 1.0
CA B:PHE170 4.1 41.3 1.0
O B:PHE170 4.3 36.4 1.0
C37 B:2C3501 4.4 36.3 1.0
CA B:GLN172 4.5 36.9 1.0
CA B:GLY168 4.6 43.7 1.0
O B:GLN172 4.6 38.3 1.0
C B:GLN172 4.7 36.4 1.0
C B:GLY168 4.7 44.3 1.0
CE B:LYS188 4.7 44.2 1.0
N B:GLY168 4.8 44.1 1.0
CG2 B:VAL173 4.9 37.2 1.0
O B:GLY168 5.0 42.4 1.0
NZ B:LYS188 5.0 45.6 1.0

Chlorine binding site 5 out of 8 in 4mq1

Go back to Chlorine Binding Sites List in 4mq1
Chlorine binding site 5 out of 8 in the The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl501

b:55.0
occ:1.00
CL2 C:2C3501 0.0 55.0 1.0
C22 C:2C3501 1.7 63.8 1.0
C21 C:2C3501 2.7 60.5 1.0
C17 C:2C3501 2.7 59.8 1.0
N16 C:2C3501 2.8 61.5 1.0
O C:GLU239 3.1 50.3 1.0
O11 C:2C3501 3.5 61.1 1.0
CB C:PHE238 3.6 49.8 1.0
CB C:ALA186 3.8 51.5 1.0
CG2 C:VAL222 3.9 46.8 1.0
C20 C:2C3501 3.9 63.2 1.0
C18 C:2C3501 4.0 59.2 1.0
CG C:LEU241 4.0 61.7 1.0
C14 C:2C3501 4.1 64.5 1.0
CD1 C:LEU241 4.2 62.6 1.0
CG C:PHE238 4.3 49.6 1.0
C C:GLU239 4.3 51.6 1.0
N C:LEU241 4.3 56.0 1.0
CB C:LEU241 4.4 57.7 1.0
C19 C:2C3501 4.5 61.5 1.0
C10 C:2C3501 4.5 70.5 1.0
CG1 C:VAL306 4.7 46.2 1.0
C12 C:2C3501 4.8 67.0 1.0
C C:PHE238 4.8 49.3 1.0
CD1 C:PHE238 4.8 45.4 1.0
CD2 C:PHE238 4.8 48.6 1.0
CA C:MET240 4.9 58.6 1.0
CA C:PHE238 4.9 49.7 1.0
C C:MET240 4.9 56.3 1.0
O C:PHE238 5.0 46.2 1.0
N C:GLU239 5.0 51.8 1.0
CD2 C:LEU294 5.0 57.3 1.0

Chlorine binding site 6 out of 8 in 4mq1

Go back to Chlorine Binding Sites List in 4mq1
Chlorine binding site 6 out of 8 in the The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl501

b:60.9
occ:1.00
CL3 C:2C3501 0.0 60.9 1.0
C33 C:2C3501 1.7 54.8 1.0
C32 C:2C3501 2.6 53.6 1.0
C35 C:2C3501 2.7 52.4 1.0
N C:GLY171 3.1 61.4 1.0
O C:GLY171 3.2 55.8 1.0
C C:GLY171 3.3 55.5 1.0
CA C:GLY171 3.6 56.6 1.0
C C:PHE170 3.8 61.8 1.0
CD C:LYS188 3.8 47.8 1.0
N C:GLN172 3.9 52.1 1.0
C31 C:2C3501 3.9 54.7 1.0
CG C:LYS188 3.9 46.8 1.0
C36 C:2C3501 4.0 55.5 1.0
CB C:PHE170 4.0 68.8 1.0
CA C:PHE170 4.2 62.6 1.0
CA C:GLY168 4.2 56.5 1.0
N C:PHE170 4.2 54.4 1.0
C C:GLY168 4.4 54.5 1.0
N C:GLY168 4.5 63.0 1.0
C37 C:2C3501 4.5 53.6 1.0
CA C:GLN172 4.5 52.7 1.0
O C:PHE170 4.6 60.9 1.0
O C:GLY168 4.6 53.6 1.0
C C:GLN172 4.6 56.6 1.0
O C:GLN172 4.6 63.8 1.0
CE C:LYS188 4.6 49.9 1.0
CG2 C:VAL173 4.8 48.0 1.0
C27 C:2C3501 5.0 54.9 1.0

Chlorine binding site 7 out of 8 in 4mq1

Go back to Chlorine Binding Sites List in 4mq1
Chlorine binding site 7 out of 8 in the The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl501

b:41.1
occ:1.00
CL2 D:2C3501 0.0 41.1 1.0
C22 D:2C3501 1.8 46.9 1.0
C21 D:2C3501 2.8 44.3 1.0
C17 D:2C3501 2.8 42.9 1.0
N16 D:2C3501 2.9 42.0 1.0
O D:GLU239 3.0 47.7 1.0
O11 D:2C3501 3.4 45.6 1.0
CB D:PHE238 3.6 39.2 1.0
CB D:ALA186 3.9 42.9 1.0
CG2 D:VAL222 4.0 40.4 1.0
CG D:LEU241 4.0 52.7 1.0
C20 D:2C3501 4.1 46.3 1.0
C18 D:2C3501 4.1 45.0 1.0
CD1 D:LEU241 4.1 52.3 1.0
C D:GLU239 4.2 48.4 1.0
CG D:PHE238 4.2 39.7 1.0
C14 D:2C3501 4.2 43.2 1.0
N D:LEU241 4.3 43.9 1.0
C10 D:2C3501 4.5 50.1 1.0
CB D:LEU241 4.5 49.0 1.0
CD2 D:LEU294 4.6 44.7 1.0
C19 D:2C3501 4.6 47.0 1.0
C D:PHE238 4.7 44.4 1.0
CA D:MET240 4.8 47.0 1.0
CD1 D:PHE238 4.8 42.3 1.0
C12 D:2C3501 4.8 47.8 1.0
CA D:PHE238 4.8 38.8 1.0
CD2 D:PHE238 4.8 39.3 1.0
O D:PHE238 4.9 48.3 1.0
CG1 D:VAL306 4.9 37.2 1.0
C D:MET240 4.9 47.5 1.0
N D:MET240 4.9 48.9 1.0

Chlorine binding site 8 out of 8 in 4mq1

Go back to Chlorine Binding Sites List in 4mq1
Chlorine binding site 8 out of 8 in the The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl501

b:50.0
occ:1.00
CL3 D:2C3501 0.0 50.0 1.0
C33 D:2C3501 1.7 39.5 1.0
C35 D:2C3501 2.6 40.8 1.0
C32 D:2C3501 2.7 36.6 1.0
N D:GLY171 2.9 36.3 1.0
C D:GLY171 3.3 37.0 1.0
O D:GLY171 3.3 40.5 1.0
CA D:GLY171 3.5 37.0 1.0
C D:PHE170 3.5 38.8 1.0
CD D:LYS188 3.7 37.0 1.0
CB D:PHE170 3.7 45.8 1.0
N D:GLN172 3.8 37.7 1.0
N D:PHE170 3.8 40.7 1.0
CA D:PHE170 3.9 41.8 1.0
C36 D:2C3501 3.9 39.8 1.0
C31 D:2C3501 4.0 36.8 1.0
CA D:GLY168 4.1 38.0 1.0
CG D:LYS188 4.1 35.8 1.0
N D:GLY168 4.3 41.3 1.0
C D:GLY168 4.3 36.5 1.0
O D:PHE170 4.3 39.9 1.0
C37 D:2C3501 4.4 40.6 1.0
O D:GLY168 4.5 38.8 1.0
CA D:GLN172 4.5 41.5 1.0
C D:GLN172 4.6 42.4 1.0
CE D:LYS188 4.7 38.1 1.0
O D:GLN172 4.8 39.6 1.0
N D:SER169 4.8 38.3 1.0
C D:SER169 5.0 42.0 1.0
NZ D:LYS188 5.0 39.3 1.0

Reference:

K.Anderson, Y.Chen, Z.Chen, R.Dominique, K.Glenn, Y.He, C.Janson, K.C.Luk, C.Lukacs, A.Polonskaia, Q.Qiao, A.Railkar, P.Rossman, H.Sun, Q.Xiang, M.Vilenchik, P.Wovkulich, X.Zhang. Pyrido[2,3-D]Pyrimidines: Discovery and Preliminary Sar of A Novel Series of DYRK1B and DYRK1A Inhibitors. Bioorg.Med.Chem.Lett. V. 23 6610 2013.
ISSN: ISSN 0960-894X
PubMed: 24239188
DOI: 10.1016/J.BMCL.2013.10.055
Page generated: Sun Jul 21 20:07:01 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy