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Fluorine in PDB 5ugc: Crystal Structure of the Egfr Kinase Domain (L858R, T790M, V948R) in Complex with A Covalent Inhibitor N-[(3R,4R)-4-Fluoro-1-{6-[(3- Methoxy-1-Methyl-1H-Pyrazol-4-Yl)Amino]-9-Methyl-9H-Purin-2- Yl}Pyrrolidin-3-Yl]Propanamide

Enzymatic activity of Crystal Structure of the Egfr Kinase Domain (L858R, T790M, V948R) in Complex with A Covalent Inhibitor N-[(3R,4R)-4-Fluoro-1-{6-[(3- Methoxy-1-Methyl-1H-Pyrazol-4-Yl)Amino]-9-Methyl-9H-Purin-2- Yl}Pyrrolidin-3-Yl]Propanamide

All present enzymatic activity of Crystal Structure of the Egfr Kinase Domain (L858R, T790M, V948R) in Complex with A Covalent Inhibitor N-[(3R,4R)-4-Fluoro-1-{6-[(3- Methoxy-1-Methyl-1H-Pyrazol-4-Yl)Amino]-9-Methyl-9H-Purin-2- Yl}Pyrrolidin-3-Yl]Propanamide:
2.7.10.1;

Protein crystallography data

The structure of Crystal Structure of the Egfr Kinase Domain (L858R, T790M, V948R) in Complex with A Covalent Inhibitor N-[(3R,4R)-4-Fluoro-1-{6-[(3- Methoxy-1-Methyl-1H-Pyrazol-4-Yl)Amino]-9-Methyl-9H-Purin-2- Yl}Pyrrolidin-3-Yl]Propanamide, PDB code: 5ugc was solved by K.S.Gajiwala, R.A.Ferre, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.64 / 1.58
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 34.722, 69.620, 112.029, 90.00, 90.00, 90.00
R / Rfree (%) 22.3 / 22.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the Egfr Kinase Domain (L858R, T790M, V948R) in Complex with A Covalent Inhibitor N-[(3R,4R)-4-Fluoro-1-{6-[(3- Methoxy-1-Methyl-1H-Pyrazol-4-Yl)Amino]-9-Methyl-9H-Purin-2- Yl}Pyrrolidin-3-Yl]Propanamide (pdb code 5ugc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of the Egfr Kinase Domain (L858R, T790M, V948R) in Complex with A Covalent Inhibitor N-[(3R,4R)-4-Fluoro-1-{6-[(3- Methoxy-1-Methyl-1H-Pyrazol-4-Yl)Amino]-9-Methyl-9H-Purin-2- Yl}Pyrrolidin-3-Yl]Propanamide, PDB code: 5ugc:

Fluorine binding site 1 out of 1 in 5ugc

Go back to Fluorine Binding Sites List in 5ugc
Fluorine binding site 1 out of 1 in the Crystal Structure of the Egfr Kinase Domain (L858R, T790M, V948R) in Complex with A Covalent Inhibitor N-[(3R,4R)-4-Fluoro-1-{6-[(3- Methoxy-1-Methyl-1H-Pyrazol-4-Yl)Amino]-9-Methyl-9H-Purin-2- Yl}Pyrrolidin-3-Yl]Propanamide


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 the Egfr Kinase Domain (L858R, T790M, V948R) in Complex with A Covalent Inhibitor N-[(3R,4R)-4-Fluoro-1-{6-[(3- Methoxy-1-Methyl-1H-Pyrazol-4-Yl)Amino]-9-Methyl-9H-Purin-2- Yl}Pyrrolidin-3-Yl]Propanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F9001

b:28.3
occ:1.00
F25 A:8BS9001 0.0 28.3 1.0
C2 A:8BS9001 1.4 26.8 1.0
C1 A:8BS9001 2.3 25.8 1.0
C3 A:8BS9001 2.4 25.6 1.0
N4 A:8BS9001 2.9 23.5 1.0
C5 A:8BS9001 2.9 25.6 1.0
CA A:GLY719 3.2 33.1 1.0
C A:GLY719 3.2 33.2 1.0
O A:GLY719 3.4 31.7 1.0
N A:GLY719 3.6 32.4 1.0
N26 A:8BS9001 3.6 25.1 1.0
CB A:VAL726 3.7 30.7 1.0
CG2 A:VAL726 3.7 30.9 1.0
CZ A:PHE723 3.8 41.3 1.0
N A:SER720 3.9 35.0 1.0
C6 A:8BS9001 4.0 23.6 1.0
C A:LEU718 4.3 33.0 1.0
N A:VAL726 4.5 31.2 1.0
CE2 A:PHE723 4.5 42.3 1.0
O A:LEU718 4.6 34.0 1.0
N11 A:8BS9001 4.6 23.2 1.0
CA A:SER720 4.7 37.3 1.0
CG1 A:VAL726 4.7 30.8 1.0
CA A:VAL726 4.7 30.9 1.0
CE1 A:PHE723 4.7 41.4 1.0
C27 A:8BS9001 4.8 23.9 1.0
N7 A:8BS9001 4.8 23.0 1.0
CB A:LEU718 5.0 32.9 1.0
CE1 A:PHE856 5.0 35.5 1.0

Reference:

S.Planken, D.C.Behenna, S.K.Nair, T.O.Johnson, A.Nagata, C.Almaden, S.Bailey, T.E.Ballard, L.Bernier, H.Cheng, S.Cho-Schultz, D.Dalvie, J.G.Deal, D.M.Dinh, M.P.Edwards, R.A.Ferre, K.S.Gajiwala, M.Hemkens, R.S.Kania, J.C.Kath, J.Matthews, B.W.Murray, S.Niessen, S.T.Orr, M.Pairish, N.W.Sach, H.Shen, M.Shi, J.Solowiej, K.Tran, E.Tseng, P.Vicini, Y.Wang, S.L.Weinrich, R.Zhou, M.Zientek, L.Liu, Y.Luo, S.Xin, C.Zhang, J.Lafontaine. Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-Methoxy-1-Methyl-1H-Pyrazol-4-Y L)Amino)-9-Methyl-9H-Purin-2-Yl)Pyrrolidine-3-Yl)Acrylamide (Pf-06747775) Through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic Egfr Mutants with Selectivity Over Wild-Type Egfr. J. Med. Chem. V. 60 3002 2017.
ISSN: ISSN 1520-4804
PubMed: 28287730
DOI: 10.1021/ACS.JMEDCHEM.6B01894
Page generated: Thu Aug 1 15:40:11 2024

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