Fluorine in PDB 6ocq: Crystal Structure of RIP1 Kinase in Complex with A Pyrrolidine

Enzymatic activity of Crystal Structure of RIP1 Kinase in Complex with A Pyrrolidine

All present enzymatic activity of Crystal Structure of RIP1 Kinase in Complex with A Pyrrolidine:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of RIP1 Kinase in Complex with A Pyrrolidine, PDB code: 6ocq was solved by J.H.Thorpe, P.A.Harris, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 76.18 / 2.79
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 47.297, 95.117, 127.240, 90.00, 90.00, 90.00
R / Rfree (%) 20.3 / 26.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of RIP1 Kinase in Complex with A Pyrrolidine (pdb code 6ocq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of RIP1 Kinase in Complex with A Pyrrolidine, PDB code: 6ocq:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6ocq

Go back to Fluorine Binding Sites List in 6ocq
Fluorine binding site 1 out of 2 in the Crystal Structure of RIP1 Kinase in Complex with A Pyrrolidine


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 RIP1 Kinase in Complex with A Pyrrolidine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:71.7
occ:1.00
F18 A:M5J301 0.0 71.7 1.0
C6 A:M5J301 1.4 63.0 1.0
C3 A:M5J301 2.3 59.5 1.0
C4 A:M5J301 2.4 57.5 1.0
OD2 A:ASP156 3.5 72.4 1.0
OG A:SER161 3.5 68.5 1.0
C1 A:M5J301 3.6 55.5 1.0
C5 A:M5J301 3.6 53.6 1.0
CG1 A:VAL134 3.7 52.6 1.0
CB A:ASP156 3.7 59.7 1.0
CE2 A:PHE162 3.8 67.2 1.0
CB A:SER161 3.9 70.2 1.0
CG A:ASP156 4.1 69.2 1.0
C2 A:M5J301 4.1 56.9 1.0
CZ A:PHE162 4.3 68.4 1.0
CD1 A:LEU70 4.5 56.3 1.0
CD2 A:HIS136 4.8 54.5 1.0
CD2 A:PHE162 4.8 73.9 1.0
C11 A:M5J301 4.9 51.4 1.0

Fluorine binding site 2 out of 2 in 6ocq

Go back to Fluorine Binding Sites List in 6ocq
Fluorine binding site 2 out of 2 in the Crystal Structure of RIP1 Kinase in Complex with A Pyrrolidine


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 RIP1 Kinase in Complex with A Pyrrolidine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:69.8
occ:1.00
F18 B:M5J301 0.0 69.8 1.0
C6 B:M5J301 1.3 63.0 1.0
C3 B:M5J301 2.3 59.1 1.0
C4 B:M5J301 2.3 55.7 1.0
CE2 B:PHE162 3.4 79.1 1.0
C5 B:M5J301 3.6 55.5 1.0
C1 B:M5J301 3.6 52.4 1.0
CZ B:PHE162 3.7 76.4 1.0
CB B:ASP156 3.8 64.8 1.0
OD2 B:ASP156 4.0 75.5 1.0
CG1 B:VAL134 4.0 55.8 1.0
C2 B:M5J301 4.0 54.9 1.0
CD1 B:LEU70 4.2 60.8 1.0
CB B:SER161 4.2 78.2 1.0
CG B:ASP156 4.4 77.4 1.0
CD2 B:PHE162 4.5 75.5 1.0
OG B:SER161 4.7 93.5 1.0
C11 B:M5J301 4.8 60.8 1.0
CE1 B:PHE162 4.8 79.5 1.0
CD2 B:LEU129 4.9 49.2 1.0

Reference:

P.A.Harris, N.Faucher, N.George, P.M.Eidam, B.W.King, G.V.White, N.A.Anderson, D.Bandyopadhyay, A.M.Beal, V.Beneton, S.B.Berger, N.Campobasso, S.Campos, C.A.Capriotti, J.A.Cox, A.Daugan, F.Donche, M.H.Fouchet, J.N.Finger, B.Geddes, P.J.Gough, P.Grondin, B.L.Hoffman, S.J.Hoffman, S.E.Hutchinson, J.U.Jeong, E.Jigorel, P.Lamoureux, L.K.Leister, J.D.Lich, M.K.Mahajan, J.Meslamani, J.E.Mosley, R.Nagilla, P.M.Nassau, S.L.Ng, M.T.Ouellette, K.K.Pasikanti, F.Potvain, M.A.Reilly, E.J.Rivera, S.Sautet, M.C.Schaeffer, C.A.Sehon, H.Sun, J.H.Thorpe, R.D.Totoritis, P.Ward, N.Wellaway, D.D.Wisnoski, J.M.Woolven, J.Bertin, R.W.Marquis. Discovery and Lead-Optimization of 4,5-Dihydropyrazoles As Mono-Kinase Selective, Orally Bioavailable and Efficacious Inhibitors of Receptor Interacting Protein 1 (RIP1) Kinase. J.Med.Chem. V. 62 5096 2019.
ISSN: ISSN 0022-2623
PubMed: 31013427
DOI: 10.1021/ACS.JMEDCHEM.9B00318
Page generated: Sun Dec 13 13:01:46 2020

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