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

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

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 I:
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 I, PDB code: 3cxw was solved by P.Filippakopoulos, A.Bullock, O.Fedorov, K.Huber, F.Bracher, A.C.W.Pike, A.Roos, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.71 / 2.10
Space group P 65
Cell size a, b, c (Å), α, β, γ (°) 98.371, 98.371, 81.332, 90.00, 90.00, 120.00
R / Rfree (%) 16.4 / 20.6

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 I (pdb code 3cxw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 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 I, PDB code: 3cxw:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 3cxw

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


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 I within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:16.9
occ:1.00
 N A:ASP186 3.1 20.9 1.0
NZ A:LYS67 3.2 16.3 1.0
O A:HOH759 3.3 12.9 1.0
CA A:ASP186 3.4 20.8 1.0
C1V A:7CP501 3.5 13.9 1.0
C1G A:7CP501 3.6 21.6 1.0
CD1 A:LEU120 3.7 23.1 1.0
C1I A:7CP501 3.9 12.1 1.0
CB A:ILE185 4.0 22.3 1.0
N1C A:7CP501 4.0 24.6 1.0
CB A:ASP186 4.1 24.3 1.0
CD A:LYS67 4.1 15.9 1.0
CE A:LYS67 4.1 15.7 1.0
C A:ILE185 4.3 22.9 1.0
C1S A:7CP501 4.4 10.4 1.0
OE2 A:GLU89 4.5 21.8 1.0
C1T A:7CP501 4.5 11.9 1.0
CA A:ILE185 4.5 21.5 1.0
C1Y A:7CP501 4.6 16.9 1.0
CG1 A:ILE185 4.6 23.6 1.0
CD1 A:ILE185 4.7 17.1 1.0
C A:ASP186 4.7 20.4 1.0
C1M A:7CP501 4.8 19.5 1.0
CG A:ASP186 4.8 32.4 1.0
N A:PHE187 4.8 20.9 1.0
OD1 A:ASP186 4.9 26.1 1.0
C1H A:7CP501 5.0 11.7 1.0
C1L A:7CP501 5.0 15.9 1.0

Chlorine binding site 2 out of 3 in 3cxw

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


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 I within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:35.5
occ:1.00
 CL1F A:7CP501 0.0 35.5 1.0
C1Q A:7CP501 1.7 20.2 1.0
C1P A:7CP501 2.7 20.7 1.0
C1U A:7CP501 2.7 10.6 1.0
CL1E A:7CP501 3.0 31.3 1.0
C1B A:7CP501 3.1 19.4 1.0
N1X A:7CP501 3.3 15.3 1.0
CD1 A:LEU44 3.6 15.5 1.0
O A:HOH746 3.7 34.0 1.0
C1H A:7CP501 4.0 11.7 1.0
C1T A:7CP501 4.0 11.9 1.0
O A:HOH720 4.2 21.4 1.0
CD1 A:LEU174 4.3 15.8 1.0
CG1 A:VAL126 4.3 24.6 1.0
CD2 A:LEU174 4.4 18.9 1.0
C1I A:7CP501 4.5 12.1 1.0
C1R A:7CP501 4.6 15.1 1.0
CG A:LEU44 4.6 22.2 1.0
CB A:LEU44 4.6 23.1 1.0
O A:HOH782 4.9 34.9 1.0
C1S A:7CP501 5.0 10.4 1.0
CD A:ARG122 5.0 17.1 1.0

Chlorine binding site 3 out of 3 in 3cxw

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


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

b:31.3
occ:1.00
 CL1E A:7CP501 0.0 31.3 1.0
C1P A:7CP501 1.7 20.7 1.0
C1Q A:7CP501 2.7 20.2 1.0
C1H A:7CP501 2.7 11.7 1.0
CL1F A:7CP501 3.0 35.5 1.0
CD1 A:LEU174 3.5 15.8 1.0
CG A:ARG122 3.6 22.2 1.0
CB A:ARG122 3.6 16.0 1.0
CA A:ARG122 3.7 15.2 1.0
CB A:ALA65 3.8 13.9 1.0
CD A:PRO123 3.8 22.2 1.0
C1I A:7CP501 4.0 12.1 1.0
C1U A:7CP501 4.0 10.6 1.0
O A:GLU121 4.0 27.4 1.0
CD A:ARG122 4.1 17.1 1.0
C1T A:7CP501 4.5 11.9 1.0
N A:PRO123 4.6 24.1 1.0
CD1 A:ILE104 4.6 32.2 1.0
C A:ARG122 4.6 18.0 1.0
N A:ARG122 4.7 16.9 1.0
C A:GLU121 4.8 22.9 1.0
CD1 A:LEU44 4.9 15.5 1.0
CA A:ALA65 5.0 18.9 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 17:52:23 2024

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