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Chlorine in PDB 3cy2: Crystal Structure of Human Proto-Oncogene Serine Threonine Kinase (PIM1) in Complex with A Consensus Peptide and A Beta Carboline Ligand II

Enzymatic activity of Crystal Structure of Human Proto-Oncogene Serine Threonine Kinase (PIM1) in Complex with A Consensus Peptide and A Beta Carboline Ligand II

All present enzymatic activity of Crystal Structure of Human Proto-Oncogene Serine Threonine Kinase (PIM1) in Complex with A Consensus Peptide and A Beta Carboline Ligand II:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Human Proto-Oncogene Serine Threonine Kinase (PIM1) in Complex with A Consensus Peptide and A Beta Carboline Ligand II, PDB code: 3cy2 was solved by P.Filippakopoulos, A.Bullock, O.Fedorov, K.Huber, F.Bracher, A.C.W.Pike, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, S.Knapp, Structuralgenomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.30 / 2.01
Space group P 65
Cell size a, b, c (Å), α, β, γ (°) 98.668, 98.668, 81.129, 90.00, 90.00, 120.00
R / Rfree (%) 16.7 / 19.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Proto-Oncogene Serine Threonine Kinase (PIM1) in Complex with A Consensus Peptide and A Beta Carboline Ligand II (pdb code 3cy2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Proto-Oncogene Serine Threonine Kinase (PIM1) in Complex with A Consensus Peptide and A Beta Carboline Ligand II, PDB code: 3cy2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3cy2

Go back to Chlorine Binding Sites List in 3cy2
Chlorine binding site 1 out of 2 in the Crystal Structure of Human Proto-Oncogene Serine Threonine Kinase (PIM1) in Complex with A Consensus Peptide and A Beta Carboline Ligand II


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 Proto-Oncogene Serine Threonine Kinase (PIM1) in Complex with A Consensus Peptide and A Beta Carboline Ligand II within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:30.7
occ:1.00
 N A:ASP186 3.2 28.5 1.0
NZ A:LYS67 3.2 21.8 1.0
O A:HOH629 3.3 26.2 1.0
CA A:ASP186 3.4 28.3 1.0
C1E A:MB9501 3.6 33.1 1.0
C1U A:MB9501 3.6 28.4 1.0
CD1 A:LEU120 3.8 32.1 1.0
C1G A:MB9501 4.0 28.0 1.0
N1B A:MB9501 4.0 32.3 1.0
CB A:ASP186 4.0 26.3 1.0
CB A:ILE185 4.0 26.5 1.0
CE A:LYS67 4.1 25.5 1.0
CD A:LYS67 4.1 27.9 1.0
C A:ILE185 4.3 29.3 1.0
OE2 A:GLU89 4.5 32.8 1.0
C1R A:MB9501 4.5 28.6 1.0
CG1 A:ILE185 4.5 30.0 1.0
CD1 A:ILE185 4.5 23.6 1.0
CA A:ILE185 4.5 28.5 1.0
C1S A:MB9501 4.6 27.4 1.0
C1W A:MB9501 4.6 32.3 1.0
C1K A:MB9501 4.7 26.8 1.0
C A:ASP186 4.7 27.6 1.0
CG A:ASP186 4.8 38.3 1.0
N A:PHE187 4.8 29.2 1.0

Chlorine binding site 2 out of 2 in 3cy2

Go back to Chlorine Binding Sites List in 3cy2
Chlorine binding site 2 out of 2 in the Crystal Structure of Human Proto-Oncogene Serine Threonine Kinase (PIM1) in Complex with A Consensus Peptide and A Beta Carboline Ligand II


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 Proto-Oncogene Serine Threonine Kinase (PIM1) in Complex with A Consensus Peptide and A Beta Carboline Ligand II within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:48.9
occ:1.00
 CL1D A:MB9501 0.0 48.9 1.0
C1P A:MB9501 1.7 33.2 1.0
C1H A:MB9501 2.7 29.0 1.0
C1F A:MB9501 2.7 25.8 1.0
CG A:ARG122 3.5 29.0 1.0
CD1 A:LEU174 3.6 23.6 1.0
CB A:ARG122 3.7 29.0 1.0
CB A:ALA65 3.8 26.6 1.0
CA A:ARG122 3.9 31.5 1.0
CD A:ARG122 3.9 26.9 1.0
C1T A:MB9501 4.0 27.0 1.0
C1G A:MB9501 4.0 28.0 1.0
CD A:PRO123 4.1 36.2 1.0
O A:GLU121 4.3 39.2 1.0
C1S A:MB9501 4.5 27.4 1.0
CD1 A:LEU44 4.7 25.7 1.0
N A:PRO123 4.7 36.8 1.0
C A:ARG122 4.7 32.7 1.0
N A:ARG122 4.9 29.3 1.0
CG A:LEU174 5.0 29.1 1.0
CD1 A:ILE104 5.0 42.6 1.0

Reference:

K.Huber, L.Brault, O.Fedorov, C.Gasser, P.Filippakopoulos, A.N.Bullock, D.Fabbro, J.Trappe, J.Schwaller, S.Knapp, F.Bracher. 7,8-Dichloro-1-Oxo-Beta-Carbolines As A Versatile Scaffold For the Development of Potent and Selective Kinase Inhibitors with Unusual Binding Modes J.Med.Chem. V. 55 403 2012.
ISSN: ISSN 0022-2623
PubMed: 22136433
DOI: 10.1021/JM201286Z
Page generated: Sat Jul 20 17:52:36 2024

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