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Fluorine in PDB 3i81: Crystal Structure of Insulin-Like Growth Factor 1 Receptor (Igf-1R-Wt) Complex with Bms-754807 [1-(4-((5-Cyclopropyl-1H-Pyrazol-3-Yl)Amino) Pyrrolo[2,1-F][1,2,4]Triazin-2-Yl)-N-(6-Fluoro-3-Pyridinyl)-2-Methyl- L-Prolinamide]

Enzymatic activity of Crystal Structure of Insulin-Like Growth Factor 1 Receptor (Igf-1R-Wt) Complex with Bms-754807 [1-(4-((5-Cyclopropyl-1H-Pyrazol-3-Yl)Amino) Pyrrolo[2,1-F][1,2,4]Triazin-2-Yl)-N-(6-Fluoro-3-Pyridinyl)-2-Methyl- L-Prolinamide]

All present enzymatic activity of Crystal Structure of Insulin-Like Growth Factor 1 Receptor (Igf-1R-Wt) Complex with Bms-754807 [1-(4-((5-Cyclopropyl-1H-Pyrazol-3-Yl)Amino) Pyrrolo[2,1-F][1,2,4]Triazin-2-Yl)-N-(6-Fluoro-3-Pyridinyl)-2-Methyl- L-Prolinamide]:
2.7.1.112;

Protein crystallography data

The structure of Crystal Structure of Insulin-Like Growth Factor 1 Receptor (Igf-1R-Wt) Complex with Bms-754807 [1-(4-((5-Cyclopropyl-1H-Pyrazol-3-Yl)Amino) Pyrrolo[2,1-F][1,2,4]Triazin-2-Yl)-N-(6-Fluoro-3-Pyridinyl)-2-Methyl- L-Prolinamide], PDB code: 3i81 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) 25.47 / 2.08
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 107.366, 41.097, 78.816, 90.00, 120.57, 90.00
R / Rfree (%) 22.1 / 26.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Insulin-Like Growth Factor 1 Receptor (Igf-1R-Wt) Complex with Bms-754807 [1-(4-((5-Cyclopropyl-1H-Pyrazol-3-Yl)Amino) Pyrrolo[2,1-F][1,2,4]Triazin-2-Yl)-N-(6-Fluoro-3-Pyridinyl)-2-Methyl- L-Prolinamide] (pdb code 3i81). 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 Insulin-Like Growth Factor 1 Receptor (Igf-1R-Wt) Complex with Bms-754807 [1-(4-((5-Cyclopropyl-1H-Pyrazol-3-Yl)Amino) Pyrrolo[2,1-F][1,2,4]Triazin-2-Yl)-N-(6-Fluoro-3-Pyridinyl)-2-Methyl- L-Prolinamide], PDB code: 3i81:

Fluorine binding site 1 out of 1 in 3i81

Go back to Fluorine Binding Sites List in 3i81
Fluorine binding site 1 out of 1 in the Crystal Structure of Insulin-Like Growth Factor 1 Receptor (Igf-1R-Wt) Complex with Bms-754807 [1-(4-((5-Cyclopropyl-1H-Pyrazol-3-Yl)Amino) Pyrrolo[2,1-F][1,2,4]Triazin-2-Yl)-N-(6-Fluoro-3-Pyridinyl)-2-Methyl- L-Prolinamide]


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 Insulin-Like Growth Factor 1 Receptor (Igf-1R-Wt) Complex with Bms-754807 [1-(4-((5-Cyclopropyl-1H-Pyrazol-3-Yl)Amino) Pyrrolo[2,1-F][1,2,4]Triazin-2-Yl)-N-(6-Fluoro-3-Pyridinyl)-2-Methyl- L-Prolinamide] within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:17.4
occ:1.00
 F34 A:EBI201 0.0 17.4 1.0
C31 A:EBI201 1.3 17.0 1.0
C30 A:EBI201 2.3 16.6 1.0
N32 A:EBI201 2.4 16.8 1.0
CA A:GLY1122 3.1 14.7 1.0
O A:ASP1123 3.2 26.6 1.0
O A:ASN1110 3.2 13.1 1.0
C A:GLY1122 3.3 20.9 1.0
N A:ASP1123 3.4 19.8 1.0
O A:HOH406 3.4 20.6 1.0
C A:ASN1110 3.4 13.3 1.0
CA A:ASN1110 3.5 9.8 1.0
C29 A:EBI201 3.6 16.5 1.0
C33 A:EBI201 3.6 16.4 1.0
O A:HOH313 3.9 8.0 1.0
N A:GLY1122 4.0 14.0 1.0
C A:ASP1123 4.1 27.0 1.0
OD1 A:ASN1110 4.1 17.7 1.0
O A:GLY1122 4.1 20.1 1.0
C28 A:EBI201 4.1 16.6 1.0
O A:ARG1109 4.2 13.6 1.0
CG A:MET1112 4.2 16.5 1.0
N A:CYS1111 4.2 9.7 1.0
CB A:ASN1110 4.2 9.7 1.0
CA A:ASP1123 4.3 20.7 1.0
SD A:MET1112 4.3 21.0 1.0
N A:ASN1110 4.6 10.2 1.0
CG A:ASN1110 4.6 23.8 1.0
C A:ARG1109 4.8 13.8 1.0
CA A:CYS1111 4.9 9.2 1.0
C A:CYS1111 4.9 13.2 1.0
O A:HOH490 4.9 40.0 1.0
O A:CYS1111 5.0 12.8 1.0

Reference:

M.D.Wittman, J.M.Carboni, Z.Yang, F.Y.Lee, M.Antman, R.Attar, P.Balimane, C.Chang, C.Chen, L.Discenza, D.Frennesson, M.M.Gottardis, A.Greer, W.Hurlburt, W.Johnson, D.R.Langley, A.Li, J.Li, P.Liu, H.Mastalerz, A.Mathur, K.Menard, K.Patel, J.Sack, X.Sang, M.Saulnier, D.Smith, K.Stefanski, G.Trainor, U.Velaparthi, G.Zhang, K.Zimmermann, D.M.Vyas. Discovery of A 2,4-Disubstituted Pyrrolo[1,2-F][1,2,4]Triazine Inhibitor (Bms-754807) of Insulin-Like Growth Factor Receptor (Igf-1R) Kinase in Clinical Development. J.Med.Chem. V. 52 7360 2009.
ISSN: ISSN 0022-2623
PubMed: 19778024
DOI: 10.1021/JM900786R
Page generated: Sun Dec 13 11:48:14 2020

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