Atomistry » Chlorine » PDB 3mmd-3mvt » 3ms9
Atomistry »
  Chlorine »
    PDB 3mmd-3mvt »
      3ms9 »

Chlorine in PDB 3ms9: Abl Kinase in Complex with Imatinib and A Fragment (FRAG1) in the Myristate Pocket

Enzymatic activity of Abl Kinase in Complex with Imatinib and A Fragment (FRAG1) in the Myristate Pocket

All present enzymatic activity of Abl Kinase in Complex with Imatinib and A Fragment (FRAG1) in the Myristate Pocket:
2.7.10.2;

Protein crystallography data

The structure of Abl Kinase in Complex with Imatinib and A Fragment (FRAG1) in the Myristate Pocket, PDB code: 3ms9 was solved by S.W.Cowan-Jacob, G.Rummel, G.Fendrich, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 33.92 / 1.80
Space group F 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 115.783, 147.346, 152.833, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 23.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Abl Kinase in Complex with Imatinib and A Fragment (FRAG1) in the Myristate Pocket (pdb code 3ms9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Abl Kinase in Complex with Imatinib and A Fragment (FRAG1) in the Myristate Pocket, PDB code: 3ms9:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 3ms9

Go back to Chlorine Binding Sites List in 3ms9
Chlorine binding site 1 out of 8 in the Abl Kinase in Complex with Imatinib and A Fragment (FRAG1) in the Myristate Pocket


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Abl Kinase in Complex with Imatinib and A Fragment (FRAG1) in the Myristate Pocket within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl516

b:23.8
occ:1.00
 CL1 A:MS9516 0.0 23.8 1.0
C2 A:MS9516 1.8 25.8 1.0
C3 A:MS9516 2.7 23.1 1.0
C9 A:MS9516 2.7 21.0 1.0
O A:LEU429 3.2 18.8 1.0
N A:ALA433 3.7 17.8 1.0
CG2 A:ILE432 3.7 16.0 1.0
CB A:ILE432 3.9 17.0 1.0
CB A:ALA433 3.9 19.0 1.0
CA A:ALA433 4.0 19.1 1.0
CG1 A:VAL468 4.0 23.1 1.0
C A:LEU429 4.0 16.7 1.0
C7 A:MS9516 4.0 22.8 1.0
C5 A:MS9516 4.1 26.4 1.0
CD2 A:LEU429 4.1 22.2 1.0
CA A:LEU429 4.2 16.5 1.0
C A:ILE432 4.3 16.9 1.0
CB A:LEU429 4.3 17.2 1.0
C6 A:MS9516 4.6 25.9 1.0
CA A:ILE432 4.7 16.5 1.0
CB A:ALA344 4.7 21.9 1.0
O A:LEU340 4.8 18.9 1.0
CB A:LEU340 4.9 19.4 1.0
CG A:LEU429 4.9 19.4 1.0

Chlorine binding site 2 out of 8 in 3ms9

Go back to Chlorine Binding Sites List in 3ms9
Chlorine binding site 2 out of 8 in the Abl Kinase in Complex with Imatinib and A Fragment (FRAG1) in the Myristate Pocket


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Abl Kinase in Complex with Imatinib and A Fragment (FRAG1) in the Myristate Pocket within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl517

b:41.0
occ:1.00
 O A:HOH60 3.3 37.1 1.0
CE2 A:TYR232 3.9 31.9 1.0
CD A:LYS234 3.9 34.3 1.0
CB A:LYS234 4.1 32.5 1.0
CD2 A:TYR232 4.3 33.4 1.0
CG A:LYS234 4.3 34.8 1.0
CE A:LYS234 4.7 35.5 1.0

Chlorine binding site 3 out of 8 in 3ms9

Go back to Chlorine Binding Sites List in 3ms9
Chlorine binding site 3 out of 8 in the Abl Kinase in Complex with Imatinib and A Fragment (FRAG1) in the Myristate Pocket


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Abl Kinase in Complex with Imatinib and A Fragment (FRAG1) in the Myristate Pocket within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2

b:39.4
occ:1.00
 O A:HOH535 2.9 31.3 1.0
O A:HOH131 3.0 45.4 1.0
O A:HOH594 3.0 47.0 1.0
N A:ILE360 3.2 23.4 1.0
C50 A:STI1 3.7 24.5 1.0
CA A:PHE359 3.8 25.7 1.0
O A:ILE360 3.8 24.2 1.0
CD2 A:PHE359 4.0 37.1 1.0
C A:PHE359 4.0 25.8 1.0
CB A:ILE360 4.1 23.7 1.0
CA A:ILE360 4.1 23.4 1.0
CB A:PHE359 4.3 27.4 1.0
C A:ILE360 4.4 21.8 1.0
O A:ASN358 4.5 29.1 1.0
CG1 A:ILE360 4.5 25.4 1.0
N51 A:STI1 4.5 26.8 1.0
C54 A:STI1 4.5 27.3 1.0
C49 A:STI1 4.6 28.0 1.0
CG A:PHE359 4.6 31.3 1.0
CD1 A:ILE360 4.6 35.8 1.0
O A:HOH135 4.9 50.3 1.0
N A:PHE359 5.0 26.8 1.0
CE2 A:PHE359 5.0 38.6 1.0

Chlorine binding site 4 out of 8 in 3ms9

Go back to Chlorine Binding Sites List in 3ms9
Chlorine binding site 4 out of 8 in the Abl Kinase in Complex with Imatinib and A Fragment (FRAG1) in the Myristate Pocket


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Abl Kinase in Complex with Imatinib and A Fragment (FRAG1) in the Myristate Pocket within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl4

b:67.4
occ:1.00
 OG1 A:THR319 3.1 37.4 1.0
N A:THR319 3.3 27.4 1.0
CA A:GLY372 3.6 26.1 1.0
CA A:MET318 3.8 28.4 1.0
O A:PHE317 3.8 29.8 1.0
O A:HOH99 3.9 43.8 1.0
N A:GLU373 3.9 26.9 1.0
C A:MET318 4.1 27.0 1.0
CB A:THR319 4.1 29.9 1.0
SD A:MET318 4.2 37.7 1.0
CA A:THR319 4.3 28.6 1.0
C A:GLY372 4.3 27.9 1.0
CG A:GLU373 4.5 36.3 1.0
CB A:MET318 4.6 29.1 1.0
C A:PHE317 4.8 30.0 1.0
N A:MET318 4.8 28.7 1.0
N A:GLY372 4.9 23.7 1.0
CE A:MET318 4.9 39.9 1.0

Chlorine binding site 5 out of 8 in 3ms9

Go back to Chlorine Binding Sites List in 3ms9
Chlorine binding site 5 out of 8 in the Abl Kinase in Complex with Imatinib and A Fragment (FRAG1) in the Myristate Pocket


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Abl Kinase in Complex with Imatinib and A Fragment (FRAG1) in the Myristate Pocket within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl5

b:44.8
occ:1.00
 OH A:TYR253 3.1 33.9 1.0
N A:ASN322 3.4 19.9 1.0
ND2 A:ASN322 3.5 23.0 1.0
CA A:GLY321 3.6 20.7 1.0
CE1 A:TYR253 3.8 32.0 1.0
C1 A:STI1 3.9 23.8 1.0
CZ A:TYR253 3.9 31.6 1.0
O A:HOH587 4.0 47.7 1.0
C A:GLY321 4.0 18.3 1.0
NE2 A:GLN252 4.0 51.4 1.0
CB A:ASN322 4.3 21.5 1.0
C6 A:STI1 4.3 26.4 1.0
CG A:ASN322 4.3 22.2 1.0
O A:HOH550 4.4 53.7 1.0
CA A:ASN322 4.5 20.5 1.0
CD A:GLN252 4.6 47.7 1.0
OE1 A:GLN252 4.8 46.6 1.0
O A:HOH104 4.8 25.8 1.0
CA A:GLY249 4.9 51.3 1.0
C2 A:STI1 4.9 25.6 1.0
N A:GLY321 5.0 20.2 1.0

Chlorine binding site 6 out of 8 in 3ms9

Go back to Chlorine Binding Sites List in 3ms9
Chlorine binding site 6 out of 8 in the Abl Kinase in Complex with Imatinib and A Fragment (FRAG1) in the Myristate Pocket


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Abl Kinase in Complex with Imatinib and A Fragment (FRAG1) in the Myristate Pocket within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl516

b:24.9
occ:1.00
 CL1 B:MS9516 0.0 24.9 1.0
C2 B:MS9516 1.8 25.2 1.0
C9 B:MS9516 2.7 25.9 1.0
C3 B:MS9516 2.8 23.1 1.0
O B:LEU429 3.2 19.0 1.0
CG2 B:ILE432 3.6 19.1 1.0
N B:ALA433 3.7 18.6 1.0
CB B:ALA433 3.7 19.0 1.0
CB B:ILE432 3.8 17.0 1.0
CA B:ALA433 3.9 19.7 1.0
C B:LEU429 4.0 18.2 1.0
C7 B:MS9516 4.0 24.4 1.0
CG1 B:VAL468 4.1 19.5 1.0
C5 B:MS9516 4.1 25.1 1.0
CD2 B:LEU429 4.2 22.6 1.0
CA B:LEU429 4.3 16.9 1.0
C B:ILE432 4.3 17.1 1.0
CB B:LEU429 4.4 16.4 1.0
C6 B:MS9516 4.6 24.5 1.0
CA B:ILE432 4.6 16.5 1.0
CB B:ALA344 4.6 19.6 1.0
CB B:LEU340 4.8 21.0 1.0
O B:LEU340 4.9 18.5 1.0
CE B:MET472 4.9 22.8 1.0

Chlorine binding site 7 out of 8 in 3ms9

Go back to Chlorine Binding Sites List in 3ms9
Chlorine binding site 7 out of 8 in the Abl Kinase in Complex with Imatinib and A Fragment (FRAG1) in the Myristate Pocket


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Abl Kinase in Complex with Imatinib and A Fragment (FRAG1) in the Myristate Pocket within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl3

b:39.0
occ:1.00
 N B:ILE360 3.1 24.1 1.0
O B:HOH214 3.1 51.3 1.0
O B:HOH151 3.1 40.2 1.0
CA B:PHE359 3.6 24.7 1.0
C50 B:STI1 3.7 25.0 1.0
O B:ILE360 3.7 26.4 1.0
CD2 B:PHE359 3.8 37.8 1.0
C B:PHE359 3.8 25.1 1.0
CA B:ILE360 4.1 25.2 1.0
CB B:PHE359 4.1 24.6 1.0
CB B:ILE360 4.1 25.0 1.0
C B:ILE360 4.4 23.8 1.0
CG B:PHE359 4.4 30.6 1.0
CG1 B:ILE360 4.4 26.5 1.0
O B:ASN358 4.5 28.6 1.0
N51 B:STI1 4.5 26.8 1.0
C49 B:STI1 4.5 24.0 1.0
C54 B:STI1 4.6 26.0 1.0
O B:HOH167 4.7 52.9 1.0
CD1 B:ILE360 4.8 30.8 1.0
CE2 B:PHE359 4.8 39.2 1.0
N B:PHE359 4.9 26.2 1.0
O B:PHE359 5.0 25.5 1.0

Chlorine binding site 8 out of 8 in 3ms9

Go back to Chlorine Binding Sites List in 3ms9
Chlorine binding site 8 out of 8 in the Abl Kinase in Complex with Imatinib and A Fragment (FRAG1) in the Myristate Pocket


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Abl Kinase in Complex with Imatinib and A Fragment (FRAG1) in the Myristate Pocket within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl6

b:40.6
occ:1.00
 OH B:TYR253 2.4 38.9 1.0
N B:ASN322 3.3 18.4 1.0
ND2 B:ASN322 3.4 23.5 1.0
CZ B:TYR253 3.4 29.9 1.0
CE1 B:TYR253 3.5 29.6 1.0
CA B:GLY321 3.6 22.3 1.0
NE2 B:GLN252 3.7 46.9 1.0
C B:GLY321 3.9 19.2 1.0
C1 B:STI1 4.0 23.6 1.0
CB B:ASN322 4.1 18.9 1.0
CG B:ASN322 4.2 20.6 1.0
CA B:ASN322 4.3 17.1 1.0
C6 B:STI1 4.3 25.8 1.0
CD B:GLN252 4.5 45.1 1.0
O B:HOH121 4.6 24.8 1.0
CE2 B:TYR253 4.6 32.5 1.0
CD1 B:TYR253 4.8 26.0 1.0
CA B:GLY249 4.8 47.8 1.0
OE1 B:GLN252 4.8 48.7 1.0
N B:GLY321 5.0 21.4 1.0

Reference:

W.Jahnke, R.M.Grotzfeld, X.Pelle, A.Strauss, G.Fendrich, S.W.Cowan-Jacob, S.Cotesta, D.Fabbro, P.Furet, J.Mestan, A.L.Marzinzik. Binding or Bending: Distinction of Allosteric Abl Kinase Agonists From Antagonists By An uc(Nmr)-Based Conformational Assay. J.Am.Chem.Soc. V. 132 7043 2010.
ISSN: ISSN 0002-7863
PubMed: 20450175
DOI: 10.1021/JA101837N
Page generated: Fri Jul 11 07:57:27 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy