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Chlorine in PDB 6q73: PI3K Delta in Complex with N[2CHLORO5(3,6DIHYDRO2HPYRAN4YL) PYRIDIN3YL]Methanesulfonamide

Enzymatic activity of PI3K Delta in Complex with N[2CHLORO5(3,6DIHYDRO2HPYRAN4YL) PYRIDIN3YL]Methanesulfonamide

All present enzymatic activity of PI3K Delta in Complex with N[2CHLORO5(3,6DIHYDRO2HPYRAN4YL) PYRIDIN3YL]Methanesulfonamide:
2.7.1.153;

Protein crystallography data

The structure of PI3K Delta in Complex with N[2CHLORO5(3,6DIHYDRO2HPYRAN4YL) PYRIDIN3YL]Methanesulfonamide, PDB code: 6q73 was solved by M.A.Convery, P.Rowland, K.Down, N.Barton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 113.53 / 2.21
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 141.770, 64.250, 116.320, 90.00, 102.58, 90.00
R / Rfree (%) 17.3 / 23.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the PI3K Delta in Complex with N[2CHLORO5(3,6DIHYDRO2HPYRAN4YL) PYRIDIN3YL]Methanesulfonamide (pdb code 6q73). 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 PI3K Delta in Complex with N[2CHLORO5(3,6DIHYDRO2HPYRAN4YL) PYRIDIN3YL]Methanesulfonamide, PDB code: 6q73:

Chlorine binding site 1 out of 1 in 6q73

Go back to Chlorine Binding Sites List in 6q73
Chlorine binding site 1 out of 1 in the PI3K Delta in Complex with N[2CHLORO5(3,6DIHYDRO2HPYRAN4YL) PYRIDIN3YL]Methanesulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of PI3K Delta in Complex with N[2CHLORO5(3,6DIHYDRO2HPYRAN4YL) PYRIDIN3YL]Methanesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl4001

b:65.4
occ:1.00
 CL A:HKK4001 0.0 65.4 1.0
C5 A:HKK4001 1.7 53.9 1.0
N1 A:HKK4001 2.6 50.3 1.0
C1 A:HKK4001 2.7 51.8 1.0
N A:HKK4001 3.0 52.1 1.0
NZ A:LYS779 3.4 45.7 1.0
CB A:ASP911 3.6 53.1 1.0
CA A:ASP911 3.7 49.2 1.0
O A:HOH4104 3.8 45.2 1.0
C4 A:HKK4001 3.8 52.7 1.0
OD1 A:ASP911 3.9 66.7 1.0
C2 A:HKK4001 4.0 51.4 1.0
N A:ASP911 4.0 48.1 1.0
CD1 A:ILE825 4.1 42.9 1.0
CG A:ASP911 4.2 67.9 1.0
CE A:LYS779 4.2 58.7 1.0
O A:HOH4112 4.3 64.0 1.0
OD2 A:ASP787 4.4 66.2 1.0
C3 A:HKK4001 4.4 51.4 1.0
O A:HOH4423 4.6 57.7 1.0
S A:HKK4001 4.6 50.5 1.0
CD A:LYS779 4.7 57.0 1.0
CD1 A:ILE910 5.0 35.7 1.0
O1 A:HKK4001 5.0 52.5 1.0

Reference:

N.Barton, M.Convery, A.W.J.Cooper, K.Down, J.N.Hamblin, G.Inglis, S.Peace, J.Rowedder, P.Rowland, J.A.Taylor, N.Wellaway. Discovery of Potent, Efficient, and Selective Inhibitors of Phosphoinositide 3-Kinase Delta Through A Deconstruction and Regrowth Approach. J.Med.Chem. V. 61 11061 2018.
ISSN: ISSN 0022-2623
PubMed: 30532965
DOI: 10.1021/ACS.JMEDCHEM.8B01556
Page generated: Mon Jul 29 13:48:22 2024

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