Atomistry » Fluorine » PDB 6b3c-6bgx » 6b8y
Atomistry »
  Fluorine »
    PDB 6b3c-6bgx »
      6b8y »

Fluorine in PDB 6b8y: Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with N-(3- Fluoropyridin-4-Yl)-2-[6-(Trifluoromethyl)Pyridin-2-Yl]-7H-Pyrrolo[2, 3-D]Pyrimidin-4-Amine

Enzymatic activity of Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with N-(3- Fluoropyridin-4-Yl)-2-[6-(Trifluoromethyl)Pyridin-2-Yl]-7H-Pyrrolo[2, 3-D]Pyrimidin-4-Amine

All present enzymatic activity of Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with N-(3- Fluoropyridin-4-Yl)-2-[6-(Trifluoromethyl)Pyridin-2-Yl]-7H-Pyrrolo[2, 3-D]Pyrimidin-4-Amine:
2.7.11.30;

Protein crystallography data

The structure of Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with N-(3- Fluoropyridin-4-Yl)-2-[6-(Trifluoromethyl)Pyridin-2-Yl]-7H-Pyrrolo[2, 3-D]Pyrimidin-4-Amine, PDB code: 6b8y was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 22.92 / 1.65
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 42.110, 77.030, 90.440, 90.00, 90.00, 90.00
R / Rfree (%) 17.9 / 20.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with N-(3- Fluoropyridin-4-Yl)-2-[6-(Trifluoromethyl)Pyridin-2-Yl]-7H-Pyrrolo[2, 3-D]Pyrimidin-4-Amine (pdb code 6b8y). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with N-(3- Fluoropyridin-4-Yl)-2-[6-(Trifluoromethyl)Pyridin-2-Yl]-7H-Pyrrolo[2, 3-D]Pyrimidin-4-Amine, PDB code: 6b8y:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6b8y

Go back to Fluorine Binding Sites List in 6b8y
Fluorine binding site 1 out of 4 in the Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with N-(3- Fluoropyridin-4-Yl)-2-[6-(Trifluoromethyl)Pyridin-2-Yl]-7H-Pyrrolo[2, 3-D]Pyrimidin-4-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with N-(3- Fluoropyridin-4-Yl)-2-[6-(Trifluoromethyl)Pyridin-2-Yl]-7H-Pyrrolo[2, 3-D]Pyrimidin-4-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:15.9
occ:1.00
 F18 A:D0A601 0.0 15.9 1.0
C17 A:D0A601 1.4 15.0 1.0
H31 A:D0A601 2.3 14.6 0.0
C12 A:D0A601 2.4 13.6 1.0
C16 A:D0A601 2.4 14.3 1.0
H34 A:D0A601 2.7 14.4 0.0
N10 A:D0A601 2.7 14.5 1.0
O A:HOH854 2.9 17.7 1.0
O A:HOH797 3.2 21.0 1.0
CG2 A:ILE211 3.4 23.9 1.0
CA A:GLY286 3.5 15.5 1.0
C13 A:D0A601 3.6 12.2 1.0
N15 A:D0A601 3.6 15.2 1.0
O A:HOH892 3.8 25.1 1.0
O A:HOH868 3.9 27.4 1.0
C6 A:D0A601 4.1 13.9 1.0
C14 A:D0A601 4.1 12.8 1.0
CD2 A:LEU340 4.1 21.2 1.0
C A:GLY286 4.2 16.4 1.0
N A:SER287 4.3 15.5 1.0
CD1 A:ILE211 4.5 23.9 1.0
H32 A:D0A601 4.5 12.2 0.0
N A:GLY286 4.6 16.6 1.0
H28 A:D0A601 4.6 13.7 0.0
O A:HIS283 4.7 15.7 1.0
CB A:ILE211 4.7 22.6 1.0
O A:HOH888 4.8 29.1 1.0
N5 A:D0A601 4.9 11.4 1.0
C1 A:D0A601 4.9 12.9 1.0

Fluorine binding site 2 out of 4 in 6b8y

Go back to Fluorine Binding Sites List in 6b8y
Fluorine binding site 2 out of 4 in the Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with N-(3- Fluoropyridin-4-Yl)-2-[6-(Trifluoromethyl)Pyridin-2-Yl]-7H-Pyrrolo[2, 3-D]Pyrimidin-4-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with N-(3- Fluoropyridin-4-Yl)-2-[6-(Trifluoromethyl)Pyridin-2-Yl]-7H-Pyrrolo[2, 3-D]Pyrimidin-4-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:16.7
occ:1.00
 F25 A:D0A601 0.0 16.7 1.0
C24 A:D0A601 1.3 16.7 1.0
F26 A:D0A601 2.1 17.1 1.0
F27 A:D0A601 2.2 15.6 1.0
C22 A:D0A601 2.4 14.8 1.0
N23 A:D0A601 2.8 13.7 1.0
O A:HOH735 3.2 15.2 1.0
CD A:GLU245 3.2 18.1 1.0
OE2 A:GLU245 3.3 18.1 1.0
CE2 A:TYR249 3.4 14.3 1.0
CD1 A:LEU278 3.4 13.8 1.0
C21 A:D0A601 3.5 14.7 1.0
OE1 A:GLU245 3.6 23.7 1.0
CG A:GLU245 3.6 15.1 1.0
CD2 A:TYR249 3.7 13.8 1.0
H37 A:D0A601 3.8 14.8 0.0
CE A:LYS232 3.9 24.0 1.0
CB A:LEU278 4.0 10.9 1.0
CZ A:TYR249 4.1 15.9 1.0
C11 A:D0A601 4.1 12.7 1.0
NZ A:LYS232 4.2 20.9 1.0
CG A:LEU278 4.3 13.7 1.0
OH A:TYR249 4.4 18.5 1.0
C20 A:D0A601 4.7 12.6 1.0
CB A:GLU245 4.7 12.1 1.0
CG A:TYR249 4.7 13.2 1.0
CD1 A:PHE262 4.9 18.4 1.0
C19 A:D0A601 4.9 11.1 1.0
CD A:LYS232 5.0 21.1 1.0

Fluorine binding site 3 out of 4 in 6b8y

Go back to Fluorine Binding Sites List in 6b8y
Fluorine binding site 3 out of 4 in the Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with N-(3- Fluoropyridin-4-Yl)-2-[6-(Trifluoromethyl)Pyridin-2-Yl]-7H-Pyrrolo[2, 3-D]Pyrimidin-4-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with N-(3- Fluoropyridin-4-Yl)-2-[6-(Trifluoromethyl)Pyridin-2-Yl]-7H-Pyrrolo[2, 3-D]Pyrimidin-4-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:17.1
occ:1.00
 F26 A:D0A601 0.0 17.1 1.0
C24 A:D0A601 1.3 16.7 1.0
F25 A:D0A601 2.1 16.7 1.0
F27 A:D0A601 2.1 15.6 1.0
C22 A:D0A601 2.3 14.8 1.0
N23 A:D0A601 2.8 13.7 1.0
CE2 A:TYR249 3.0 14.3 1.0
CZ A:TYR249 3.1 15.9 1.0
O A:HOH735 3.2 15.2 1.0
OH A:TYR249 3.3 18.5 1.0
C21 A:D0A601 3.4 14.7 1.0
CD2 A:TYR249 3.5 13.8 1.0
H37 A:D0A601 3.7 14.8 0.0
CE1 A:TYR249 3.7 15.7 1.0
CD2 A:LEU260 3.7 15.9 1.0
C11 A:D0A601 4.0 12.7 1.0
CG A:TYR249 4.1 13.2 1.0
CD1 A:TYR249 4.2 13.9 1.0
CB A:SER280 4.2 12.6 1.0
CD1 A:PHE262 4.3 18.4 1.0
CG A:LEU260 4.4 14.2 1.0
C20 A:D0A601 4.5 12.6 1.0
OE2 A:GLU245 4.5 18.1 1.0
OG A:SER280 4.7 13.4 1.0
C19 A:D0A601 4.8 11.1 1.0
CD A:GLU245 4.9 18.1 1.0
CB A:LEU260 5.0 11.8 1.0

Fluorine binding site 4 out of 4 in 6b8y

Go back to Fluorine Binding Sites List in 6b8y
Fluorine binding site 4 out of 4 in the Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with N-(3- Fluoropyridin-4-Yl)-2-[6-(Trifluoromethyl)Pyridin-2-Yl]-7H-Pyrrolo[2, 3-D]Pyrimidin-4-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Tgf-Beta Receptor Type 1 Kinase Domain (T204D) in Complex with N-(3- Fluoropyridin-4-Yl)-2-[6-(Trifluoromethyl)Pyridin-2-Yl]-7H-Pyrrolo[2, 3-D]Pyrimidin-4-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:15.6
occ:1.00
 F27 A:D0A601 0.0 15.6 1.0
C24 A:D0A601 1.3 16.7 1.0
F26 A:D0A601 2.1 17.1 1.0
F25 A:D0A601 2.2 16.7 1.0
C22 A:D0A601 2.4 14.8 1.0
H37 A:D0A601 2.5 14.8 0.0
C21 A:D0A601 2.8 14.7 1.0
CB A:LEU278 3.3 10.9 1.0
CD1 A:PHE262 3.3 18.4 1.0
N23 A:D0A601 3.6 13.7 1.0
CE1 A:PHE262 3.6 18.2 1.0
CD1 A:LEU278 4.0 13.8 1.0
O A:VAL279 4.1 11.9 1.0
C20 A:D0A601 4.1 12.6 1.0
CG A:LEU278 4.1 13.7 1.0
C A:LEU278 4.2 13.5 1.0
N A:VAL279 4.2 11.1 1.0
CA A:LEU278 4.2 10.8 1.0
CD2 A:TYR249 4.2 13.8 1.0
CE2 A:TYR249 4.3 14.3 1.0
C A:VAL279 4.3 12.0 1.0
CB A:SER280 4.4 12.6 1.0
CG A:PHE262 4.5 15.3 1.0
O A:LEU278 4.6 12.4 1.0
CD2 A:LEU278 4.6 14.7 1.0
C11 A:D0A601 4.7 12.7 1.0
CG A:TYR249 4.7 13.2 1.0
H36 A:D0A601 4.8 12.7 0.0
CZ A:TYR249 4.8 15.9 1.0
N A:SER280 4.8 10.9 1.0
CA A:VAL279 4.8 10.6 1.0
O A:HOH735 4.8 15.2 1.0
C19 A:D0A601 4.9 11.1 1.0
CZ A:PHE262 4.9 17.5 1.0
CB A:PHE262 5.0 14.8 1.0

Reference:

L.S.Harikrishnan, J.Warrier, A.J.Tebben, G.Tonukunuru, S.R.Madduri, V.Baligar, R.Mannoori, B.Seshadri, H.Rahaman, P.N.Arunachalam, A.G.Dikundwar, B.E.Fink, J.Fargnoli, M.Fereshteh, Y.Fan, J.Lippy, C.P.Ho, B.Wautlet, S.Sheriff, M.Ruzanov, R.M.Borzilleri. Heterobicyclic Inhibitors of Transforming Growth Factor Beta Receptor I (Tgf Beta Ri). Bioorg. Med. Chem. V. 26 1026 2018.
ISSN: ESSN 1464-3391
PubMed: 29422332
DOI: 10.1016/J.BMC.2018.01.014
Page generated: Thu Aug 1 17:59:55 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy