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Chlorine in PDB 4axa: Structure of Pka-Pkb Chimera Complexed with (1S)-2-Amino-1-( 4-Chlorophenyl)-1-(4-(1H-Pyrazol-4-Yl)Phenyl)Ethan-1-Ol

Enzymatic activity of Structure of Pka-Pkb Chimera Complexed with (1S)-2-Amino-1-( 4-Chlorophenyl)-1-(4-(1H-Pyrazol-4-Yl)Phenyl)Ethan-1-Ol

All present enzymatic activity of Structure of Pka-Pkb Chimera Complexed with (1S)-2-Amino-1-( 4-Chlorophenyl)-1-(4-(1H-Pyrazol-4-Yl)Phenyl)Ethan-1-Ol:
2.7.11.11;

Protein crystallography data

The structure of Structure of Pka-Pkb Chimera Complexed with (1S)-2-Amino-1-( 4-Chlorophenyl)-1-(4-(1H-Pyrazol-4-Yl)Phenyl)Ethan-1-Ol, PDB code: 4axa was solved by T.G.Davies, T.A.Yap, M.I.Walton, K.M.Grimshaw, R.H.Tepoele, P.D.Eve, M.R.Valenti, A.K.Dehavenbrandon, V.Martins, A.Zetterlund, S.P.Heaton, K.Heinzmann, P.S.Jones, R.E.Feltell, M.Reule, S.J.Woodhead, J.F.Lyons, F.I.Raynaud, S.A.Eccles, P.Workman, N.T.Thompson, M.D.Garrett, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 53.95 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 72.914, 74.664, 80.184, 90.00, 90.00, 90.00
R / Rfree (%) 21.406 / 25.584

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Pka-Pkb Chimera Complexed with (1S)-2-Amino-1-( 4-Chlorophenyl)-1-(4-(1H-Pyrazol-4-Yl)Phenyl)Ethan-1-Ol (pdb code 4axa). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Structure of Pka-Pkb Chimera Complexed with (1S)-2-Amino-1-( 4-Chlorophenyl)-1-(4-(1H-Pyrazol-4-Yl)Phenyl)Ethan-1-Ol, PDB code: 4axa:

Chlorine binding site 1 out of 1 in 4axa

Go back to Chlorine Binding Sites List in 4axa
Chlorine binding site 1 out of 1 in the Structure of Pka-Pkb Chimera Complexed with (1S)-2-Amino-1-( 4-Chlorophenyl)-1-(4-(1H-Pyrazol-4-Yl)Phenyl)Ethan-1-Ol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Pka-Pkb Chimera Complexed with (1S)-2-Amino-1-( 4-Chlorophenyl)-1-(4-(1H-Pyrazol-4-Yl)Phenyl)Ethan-1-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1351

b:24.5
occ:0.87
 CL8 A:RKD1351 0.0 24.5 0.9
C7 A:RKD1351 1.7 22.2 0.9
C6 A:RKD1351 2.7 20.7 0.9
C9 A:RKD1351 2.7 23.1 0.9
H6 A:RKD1351 2.8 21.1 0.9
H9 A:RKD1351 2.8 22.3 0.9
O A:HOH2057 3.3 35.3 1.0
C A:GLY55 3.6 33.3 1.0
O A:GLY55 3.8 29.2 1.0
CD A:LYS72 3.8 33.5 1.0
CA A:GLY55 3.8 38.1 1.0
CD2 A:LEU74 3.9 23.1 1.0
N A:ARG56 4.0 28.1 1.0
C5 A:RKD1351 4.0 21.1 0.9
C10 A:RKD1351 4.0 20.2 0.9
CA A:GLY52 4.1 34.9 1.0
N A:GLY52 4.1 41.5 1.0
N A:GLY55 4.2 40.7 1.0
O A:HOH2017 4.2 41.1 1.0
CG A:LYS72 4.4 27.9 1.0
C4 A:RKD1351 4.5 16.5 0.9
CA A:ARG56 4.5 26.6 0.5
CA A:ARG56 4.5 27.4 0.5
CE A:LYS72 4.7 34.0 1.0
C A:ARG56 4.7 27.2 1.0
H5 A:RKD1351 4.7 19.7 0.9
H10 A:RKD1351 4.7 20.3 0.9
O A:ARG56 4.7 23.1 1.0
NZ A:LYS72 4.7 40.2 1.0
C A:THR51 4.8 38.7 1.0
C A:GLY52 4.9 44.2 1.0

Reference:

T.A.Yap, M.I.Walton, K.M.Grimshaw, R.H.Te Poele, P.D.Eve, M.R.Valenti, A.K.De Haven Brandon, V.Martins, A.Zetterlund, S.P.Heaton, K.Heinzmann, P.S.Jones, R.E.Feltell, M.Reule, S.J.Woodhead, T.G.Davies, J.F.Lyons, F.I.Raynaud, S.A.Eccles, P.Workman, N.T.Thompson, M.D.Garrett. AT13148 Is A Novel, Oral Multi-Agc Kinase Inhibitor with Potent Pharmacodynamic and Antitumor Activity. Clin.Cancer Res. V. 18 3912 2012.
ISSN: ISSN 1078-0432
PubMed: 22781553
DOI: 10.1158/1078-0432.CCR-11-3313
Page generated: Sun Jul 21 09:30:34 2024

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