Fluorine in PDB 5vlr: Crystal Structure of PI3K Delta in Complex with A Trifluoro-Ethyl- Pyrazol-Pyrolotriazine Inhibitor

All present enzymatic activity of Crystal Structure of PI3K Delta in Complex with A Trifluoro-Ethyl- Pyrazol-Pyrolotriazine Inhibitor:
2.7.1.153;

The structure of Crystal Structure of PI3K Delta in Complex with A Trifluoro-Ethyl- Pyrazol-Pyrolotriazine Inhibitor, PDB code: 5vlr was solved by J.S.Sack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.60 / 2.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	90.847, 108.579, 142.734, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 27.9

The binding sites of Fluorine atom in the Crystal Structure of PI3K Delta in Complex with A Trifluoro-Ethyl- Pyrazol-Pyrolotriazine Inhibitor (pdb code 5vlr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of PI3K Delta in Complex with A Trifluoro-Ethyl- Pyrazol-Pyrolotriazine Inhibitor, PDB code: 5vlr:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of PI3K Delta in Complex with A Trifluoro-Ethyl- Pyrazol-Pyrolotriazine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of PI3K Delta in Complex with A Trifluoro-Ethyl- Pyrazol-Pyrolotriazine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F4001 b:77.0 occ:1.00 F61 A:9EM4001 0.0 77.0 1.0 C60 A:9EM4001 1.3 79.4 1.0 F62 A:9EM4001 2.1 83.2 1.0 F63 A:9EM4001 2.1 78.0 1.0 C57 A:9EM4001 2.3 78.7 1.0 N56 A:9EM4001 2.8 77.7 1.0 CD1 A:ILE777 3.3 63.9 1.0 C50 A:9EM4001 3.4 78.7 1.0 N55 A:9EM4001 3.5 76.2 1.0 CG2 A:ILE777 3.5 66.6 1.0 CB A:ILE825 3.8 63.2 1.0 CB A:ILE777 3.8 65.9 1.0 CG2 A:ILE825 3.9 63.6 1.0 C39 A:9EM4001 3.9 83.5 1.0 CD1 A:ILE825 4.0 66.7 1.0 CG1 A:ILE825 4.1 63.2 1.0 CG1 A:ILE777 4.1 65.3 1.0 C53 A:9EM4001 4.3 75.0 1.0 C51 A:9EM4001 4.3 75.2 1.0 CE A:MET752 4.4 97.8 1.0 C37 A:9EM4001 4.4 85.8 1.0 C40 A:9EM4001 4.6 83.6 1.0 NZ A:LYS779 4.8 79.4 1.0 SD A:MET752 4.9 0.6 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of PI3K Delta in Complex with A Trifluoro-Ethyl- Pyrazol-Pyrolotriazine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of PI3K Delta in Complex with A Trifluoro-Ethyl- Pyrazol-Pyrolotriazine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F4001 b:83.2 occ:1.00 F62 A:9EM4001 0.0 83.2 1.0 C60 A:9EM4001 1.3 79.4 1.0 F61 A:9EM4001 2.1 77.0 1.0 F63 A:9EM4001 2.1 78.0 1.0 C57 A:9EM4001 2.3 78.7 1.0 N55 A:9EM4001 2.8 76.2 1.0 N56 A:9EM4001 2.9 77.7 1.0 NZ A:LYS779 3.0 79.4 1.0 CE A:LYS779 3.3 67.9 1.0 CD1 A:ILE825 3.3 66.7 1.0 CG1 A:ILE825 3.6 63.2 1.0 OD1 A:ASP911 3.9 95.5 1.0 C53 A:9EM4001 4.0 75.0 1.0 C50 A:9EM4001 4.1 78.7 1.0 CD A:LYS779 4.1 61.4 1.0 CB A:ILE825 4.2 63.2 1.0 CG2 A:ILE825 4.3 63.6 1.0 C51 A:9EM4001 4.7 75.2 1.0 CG A:ASP911 4.9 93.2 1.0 CB A:LYS779 5.0 68.0 1.0 CG2 A:ILE777 5.0 66.6 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of PI3K Delta in Complex with A Trifluoro-Ethyl- Pyrazol-Pyrolotriazine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of PI3K Delta in Complex with A Trifluoro-Ethyl- Pyrazol-Pyrolotriazine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F4001 b:78.0 occ:1.00 F63 A:9EM4001 0.0 78.0 1.0 C60 A:9EM4001 1.3 79.4 1.0 F62 A:9EM4001 2.1 83.2 1.0 F61 A:9EM4001 2.1 77.0 1.0 C57 A:9EM4001 2.4 78.7 1.0 NZ A:LYS779 3.3 79.4 1.0 CE A:MET752 3.4 97.8 1.0 CG A:PRO758 3.6 90.4 1.0 N56 A:9EM4001 3.6 77.7 1.0 CE A:LYS779 3.7 67.9 1.0 CD A:LYS779 3.7 61.4 1.0 CB A:PRO758 4.0 85.5 1.0 CG2 A:ILE777 4.1 66.6 1.0 N55 A:9EM4001 4.3 76.2 1.0 SD A:MET752 4.5 0.6 1.0 CD1 A:ILE825 4.7 66.7 1.0 C50 A:9EM4001 4.7 78.7 1.0 OD1 A:ASP911 4.7 95.5 1.0 CD A:PRO758 4.9 86.1 1.0 CB A:LYS779 4.9 68.0 1.0 CG A:LYS779 4.9 64.5 1.0

Q.Liu, Q.Shi, D.Marcoux, D.G.Batt, L.Cornelius, L.Y.Qin, Z.Ruan, J.Neels, M.Beaudoin-Bertrand, A.S.Srivastava, L.Li, R.J.Cherney, H.Gong, S.H.Watterson, C.Weigelt, K.M.Gillooly, K.W.Mcintyre, J.H.Xie, M.T.Obermeier, A.Fura, B.Sleczka, K.Stefanski, R.M.Fancher, S.Padmanabhan, T.Rp, I.Kundu, K.Rajareddy, R.Smith, J.K.Hennan, D.Xing, J.Fan, P.C.Levesque, Q.Ruan, S.Pitt, R.Zhang, D.Pedicord, J.Pan, M.Yarde, H.Lu, J.Lippy, C.Goldstine, S.Skala, R.A.Rampulla, A.Mathur, A.Gupta, P.N.Arunachalam, J.S.Sack, J.K.Muckelbauer, M.E.Cvijic, L.M.Salter-Cid, R.S.Bhide, M.A.Poss, J.Hynes, P.H.Carter, J.E.Macor, S.Ruepp, G.L.Schieven, J.A.Tino. Identification of A Potent, Selective, and Efficacious Phosphatidylinositol 3-Kinase Delta (PI3K Delta ) Inhibitor For the Treatment of Immunological Disorders. J. Med. Chem. V. 60 5193 2017.
ISSN: ISSN 1520-4804
PubMed: 28541707
DOI: 10.1021/ACS.JMEDCHEM.7B00618