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Chlorine in PDB 3s2a: Crystal Structure of PI3K-Gamma in Complex with A Quinoline Inhibitor

Enzymatic activity of Crystal Structure of PI3K-Gamma in Complex with A Quinoline Inhibitor

All present enzymatic activity of Crystal Structure of PI3K-Gamma in Complex with A Quinoline Inhibitor:
2.7.1.153;

Protein crystallography data

The structure of Crystal Structure of PI3K-Gamma in Complex with A Quinoline Inhibitor, PDB code: 3s2a was solved by D.A.Whittington, J.Tang, P.Yakowec, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.55
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 144.465, 68.169, 107.347, 90.00, 94.80, 90.00
R / Rfree (%) 23.4 / 30.1

Other elements in 3s2a:

The structure of Crystal Structure of PI3K-Gamma in Complex with A Quinoline Inhibitor also contains other interesting chemical elements:

Fluorine (F) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of PI3K-Gamma in Complex with A Quinoline Inhibitor (pdb code 3s2a). 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 Crystal Structure of PI3K-Gamma in Complex with A Quinoline Inhibitor, PDB code: 3s2a:

Chlorine binding site 1 out of 1 in 3s2a

Go back to Chlorine Binding Sites List in 3s2a
Chlorine binding site 1 out of 1 in the Crystal Structure of PI3K-Gamma in Complex with A Quinoline Inhibitor


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 PI3K-Gamma in Complex with A Quinoline Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1103

b:73.2
occ:1.00
CL1 A:2NQ1103 0.0 73.2 1.0
C22 A:2NQ1103 1.7 73.6 1.0
N1 A:2NQ1103 2.7 73.4 1.0
C2 A:2NQ1103 2.7 73.6 1.0
N4 A:2NQ1103 2.9 74.6 1.0
OD1 A:ASP964 3.2 73.5 1.0
CG A:ASP964 3.4 74.0 1.0
O A:HOH24 3.7 53.0 1.0
CA A:ASP964 3.7 67.5 1.0
CB A:ASP964 3.7 71.0 1.0
NZ A:LYS833 3.8 77.6 1.0
OD2 A:ASP964 3.9 78.8 1.0
C21 A:2NQ1103 3.9 73.2 1.0
C1 A:2NQ1103 4.0 73.2 1.0
CD1 A:ILE879 4.0 59.2 1.0
OD2 A:ASP841 4.2 62.6 1.0
C4 A:2NQ1103 4.2 74.7 1.0
N A:ASP964 4.3 65.2 1.0
S1 A:2NQ1103 4.3 75.1 1.0
C20 A:2NQ1103 4.5 73.7 1.0
CD A:LYS833 4.6 74.5 1.0
CE A:LYS833 4.7 78.5 1.0
C3 A:2NQ1103 4.8 74.7 1.0
O3 A:2NQ1103 4.8 75.8 1.0
C A:ASP964 4.8 67.2 1.0
CG A:ASP841 4.9 60.3 1.0
CD2 A:LEU838 4.9 63.5 1.0

Reference:

N.Nishimura, A.Siegmund, L.Liu, K.Yang, M.C.Bryan, K.L.Andrews, Y.Bo, S.K.Booker, S.Caenepeel, D.Freeman, H.Liao, J.Mccarter, E.L.Mullady, T.San Miguel, R.Subramanian, N.Tamayo, L.Wang, D.A.Whittington, L.Zalameda, N.Zhang, P.E.Hughes, M.H.Norman. Phospshoinositide 3-Kinase (PI3K)/Mammalian Target of Rapamycin (Mtor) Dual Inhibitors: Discovery and Structure-Activity Relationships of A Series of Quinoline and Quinoxaline Derivatives. J.Med.Chem. V. 54 4735 2011.
ISSN: ISSN 0022-2623
PubMed: 21612232
DOI: 10.1021/JM200386S
Page generated: Sun Jul 21 04:05:36 2024

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