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Fluorine in PDB 4ap7: Crystal Structure of C-Met Kinase Domain in Complex with 4-((6-(4- Fluorophenyl)-(1,2,4)Triazolo(4,3-B)(1,2,4)Triazin-3-Yl)Methyl)Phenol

Enzymatic activity of Crystal Structure of C-Met Kinase Domain in Complex with 4-((6-(4- Fluorophenyl)-(1,2,4)Triazolo(4,3-B)(1,2,4)Triazin-3-Yl)Methyl)Phenol

All present enzymatic activity of Crystal Structure of C-Met Kinase Domain in Complex with 4-((6-(4- Fluorophenyl)-(1,2,4)Triazolo(4,3-B)(1,2,4)Triazin-3-Yl)Methyl)Phenol:
2.7.10.1;

Protein crystallography data

The structure of Crystal Structure of C-Met Kinase Domain in Complex with 4-((6-(4- Fluorophenyl)-(1,2,4)Triazolo(4,3-B)(1,2,4)Triazin-3-Yl)Methyl)Phenol, PDB code: 4ap7 was solved by M.Mctigue, J.Wickersham, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.53 / 1.80
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 76.708, 93.387, 46.370, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of C-Met Kinase Domain in Complex with 4-((6-(4- Fluorophenyl)-(1,2,4)Triazolo(4,3-B)(1,2,4)Triazin-3-Yl)Methyl)Phenol (pdb code 4ap7). 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 C-Met Kinase Domain in Complex with 4-((6-(4- Fluorophenyl)-(1,2,4)Triazolo(4,3-B)(1,2,4)Triazin-3-Yl)Methyl)Phenol, PDB code: 4ap7:

Fluorine binding site 1 out of 1 in 4ap7

Go back to Fluorine Binding Sites List in 4ap7
Fluorine binding site 1 out of 1 in the Crystal Structure of C-Met Kinase Domain in Complex with 4-((6-(4- Fluorophenyl)-(1,2,4)Triazolo(4,3-B)(1,2,4)Triazin-3-Yl)Methyl)Phenol


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 C-Met Kinase Domain in Complex with 4-((6-(4- Fluorophenyl)-(1,2,4)Triazolo(4,3-B)(1,2,4)Triazin-3-Yl)Methyl)Phenol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2345

b:22.8
occ:1.00
 F24 A:F472345 0.0 22.8 1.0
C21 A:F472345 1.4 19.5 1.0
C22 A:F472345 2.4 19.8 1.0
C20 A:F472345 2.4 20.5 1.0
O A:HOH2010 3.2 41.6 1.0
ND2 A:ASN1167 3.3 20.0 1.0
O A:HOH2011 3.3 55.3 1.0
O A:HOH2151 3.3 27.5 1.0
OD1 A:ASP1164 3.4 17.3 1.0
O A:HOH2140 3.6 23.2 1.0
C23 A:F472345 3.6 15.7 1.0
C19 A:F472345 3.7 19.3 1.0
O A:HOH2087 3.7 21.8 1.0
O A:HOH2212 3.9 35.7 1.0
C18 A:F472345 4.2 19.2 1.0
CG A:ASP1164 4.2 18.3 1.0
O A:HOH2141 4.5 20.7 1.0
CG A:ASN1167 4.6 23.0 1.0
OD2 A:ASP1164 4.7 20.4 1.0
O A:HOH2086 4.8 57.2 1.0
O A:TYR1230 5.0 21.3 1.0

Reference:

J.J.Cui, M.Mctigue, M.Nambu, M.Tran-Dube, M.Pairish, H.Shen, L.Jia, H.Cheng, J.Hoffman, P.Le, M.Jalaie, G.H.Goetz, K.Ryan, N.Grodsky, Y.Deng, M.Parker, S.Timofeevski, B.W.Murray, S.Yamazaki, S.Aguirre, Q.Li, H.Zou, J.Christensen. Discovery of A Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-Met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) For the Treatment of Cancer. J.Med.Chem. V. 55 8091 2012.
ISSN: ISSN 0022-2623
PubMed: 22924734
DOI: 10.1021/JM300967G
Page generated: Thu Aug 1 00:03:02 2024

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