Atomistry » Chlorine » PDB 3tno-3txf » 3tt0
Atomistry »
  Chlorine »
    PDB 3tno-3txf »
      3tt0 »

Chlorine in PDB 3tt0: Co-Structure of Fibroblast Growth Factor Receptor 1 Kinase Domain with 3-(2,6-Dichloro-3,5-Dimethoxy-Phenyl)-1-{6-[4-(4-Ethyl-Piperazin-1- Yl)-Phenylamino]-Pyrimidin-4-Yl}-1-Methyl-Urea (BGJ398)

Enzymatic activity of Co-Structure of Fibroblast Growth Factor Receptor 1 Kinase Domain with 3-(2,6-Dichloro-3,5-Dimethoxy-Phenyl)-1-{6-[4-(4-Ethyl-Piperazin-1- Yl)-Phenylamino]-Pyrimidin-4-Yl}-1-Methyl-Urea (BGJ398)

All present enzymatic activity of Co-Structure of Fibroblast Growth Factor Receptor 1 Kinase Domain with 3-(2,6-Dichloro-3,5-Dimethoxy-Phenyl)-1-{6-[4-(4-Ethyl-Piperazin-1- Yl)-Phenylamino]-Pyrimidin-4-Yl}-1-Methyl-Urea (BGJ398):
2.7.10.1;

Protein crystallography data

The structure of Co-Structure of Fibroblast Growth Factor Receptor 1 Kinase Domain with 3-(2,6-Dichloro-3,5-Dimethoxy-Phenyl)-1-{6-[4-(4-Ethyl-Piperazin-1- Yl)-Phenylamino]-Pyrimidin-4-Yl}-1-Methyl-Urea (BGJ398), PDB code: 3tt0 was solved by D.E.Bussiere, J.M.Murray, W.Shu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.86 / 2.80
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 209.110, 50.600, 66.900, 90.00, 107.27, 90.00
R / Rfree (%) 20.4 / 26.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Co-Structure of Fibroblast Growth Factor Receptor 1 Kinase Domain with 3-(2,6-Dichloro-3,5-Dimethoxy-Phenyl)-1-{6-[4-(4-Ethyl-Piperazin-1- Yl)-Phenylamino]-Pyrimidin-4-Yl}-1-Methyl-Urea (BGJ398) (pdb code 3tt0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Co-Structure of Fibroblast Growth Factor Receptor 1 Kinase Domain with 3-(2,6-Dichloro-3,5-Dimethoxy-Phenyl)-1-{6-[4-(4-Ethyl-Piperazin-1- Yl)-Phenylamino]-Pyrimidin-4-Yl}-1-Methyl-Urea (BGJ398), PDB code: 3tt0:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3tt0

Go back to Chlorine Binding Sites List in 3tt0
Chlorine binding site 1 out of 4 in the Co-Structure of Fibroblast Growth Factor Receptor 1 Kinase Domain with 3-(2,6-Dichloro-3,5-Dimethoxy-Phenyl)-1-{6-[4-(4-Ethyl-Piperazin-1- Yl)-Phenylamino]-Pyrimidin-4-Yl}-1-Methyl-Urea (BGJ398)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Co-Structure of Fibroblast Growth Factor Receptor 1 Kinase Domain with 3-(2,6-Dichloro-3,5-Dimethoxy-Phenyl)-1-{6-[4-(4-Ethyl-Piperazin-1- Yl)-Phenylamino]-Pyrimidin-4-Yl}-1-Methyl-Urea (BGJ398) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:38.5
occ:1.00
 CL1 A:07J1 0.0 38.5 1.0
C5 A:07J1 1.7 46.9 1.0
C7 A:07J1 2.7 38.8 1.0
C4 A:07J1 2.7 39.3 1.0
O8 A:07J1 2.9 43.5 1.0
N3 A:07J1 3.0 42.9 1.0
CG1 A:VAL492 3.3 37.5 1.0
C2 A:07J1 3.4 39.6 1.0
O1 A:07J1 3.5 39.7 1.0
CG2 A:VAL492 3.6 43.0 1.0
CG2 A:VAL561 3.6 15.6 1.0
CB A:LYS514 3.7 31.8 1.0
C10 A:07J1 4.0 39.2 1.0
C14 A:07J1 4.0 39.7 1.0
CB A:VAL492 4.0 40.9 1.0
N A:LYS514 4.1 30.5 1.0
O A:HOH258 4.2 33.4 1.0
CB A:ALA512 4.2 45.4 1.0
CG A:LYS514 4.3 32.7 1.0
C9 A:07J1 4.3 38.5 1.0
C A:VAL513 4.3 29.8 1.0
CA A:LYS514 4.3 35.4 1.0
O A:ALA512 4.3 29.9 1.0
CD A:LYS514 4.3 40.7 1.0
C A:ALA512 4.4 34.2 1.0
N16 A:07J1 4.4 40.0 1.0
C11 A:07J1 4.5 39.6 1.0
O A:VAL513 4.6 30.1 1.0
N A:VAL513 4.6 28.0 1.0
N23 A:07J1 4.7 39.3 1.0
O A:VAL559 4.7 18.5 1.0
CA A:VAL513 4.9 28.8 1.0
CB A:VAL561 4.9 15.6 1.0
CA A:ALA512 5.0 26.6 1.0
CA A:VAL492 5.0 44.2 1.0

Chlorine binding site 2 out of 4 in 3tt0

Go back to Chlorine Binding Sites List in 3tt0
Chlorine binding site 2 out of 4 in the Co-Structure of Fibroblast Growth Factor Receptor 1 Kinase Domain with 3-(2,6-Dichloro-3,5-Dimethoxy-Phenyl)-1-{6-[4-(4-Ethyl-Piperazin-1- Yl)-Phenylamino]-Pyrimidin-4-Yl}-1-Methyl-Urea (BGJ398)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Co-Structure of Fibroblast Growth Factor Receptor 1 Kinase Domain with 3-(2,6-Dichloro-3,5-Dimethoxy-Phenyl)-1-{6-[4-(4-Ethyl-Piperazin-1- Yl)-Phenylamino]-Pyrimidin-4-Yl}-1-Methyl-Urea (BGJ398) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:40.2
occ:1.00
 CL2 A:07J1 0.0 40.2 1.0
C14 A:07J1 1.7 39.7 1.0
C4 A:07J1 2.7 39.3 1.0
C11 A:07J1 2.7 39.6 1.0
O12 A:07J1 2.9 40.0 1.0
N3 A:07J1 2.9 42.9 1.0
CB A:ALA640 3.2 17.9 1.0
C2 A:07J1 3.6 39.6 1.0
CG1 A:ILE545 3.6 21.0 1.0
CA A:ALA640 3.7 24.8 1.0
CD1 A:LEU630 3.7 30.2 1.0
CG2 A:ILE545 3.8 24.7 1.0
CB A:ILE545 3.8 20.5 1.0
N A:ASP641 3.9 28.2 1.0
C5 A:07J1 4.0 46.9 1.0
C10 A:07J1 4.0 39.2 1.0
O1 A:07J1 4.0 39.7 1.0
C13 A:07J1 4.3 39.9 1.0
C A:ALA640 4.3 26.0 1.0
OD2 A:ASP641 4.4 52.5 1.0
N23 A:07J1 4.4 39.3 1.0
N16 A:07J1 4.4 40.0 1.0
C7 A:07J1 4.5 38.8 1.0
CD1 A:ILE545 4.6 22.0 1.0
C18 A:07J1 4.7 40.1 1.0
O A:HOH258 4.8 33.4 1.0
CG A:ASP641 4.9 49.9 1.0
CA A:ASP641 5.0 31.4 1.0
N A:ALA640 5.0 17.6 1.0

Chlorine binding site 3 out of 4 in 3tt0

Go back to Chlorine Binding Sites List in 3tt0
Chlorine binding site 3 out of 4 in the Co-Structure of Fibroblast Growth Factor Receptor 1 Kinase Domain with 3-(2,6-Dichloro-3,5-Dimethoxy-Phenyl)-1-{6-[4-(4-Ethyl-Piperazin-1- Yl)-Phenylamino]-Pyrimidin-4-Yl}-1-Methyl-Urea (BGJ398)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Co-Structure of Fibroblast Growth Factor Receptor 1 Kinase Domain with 3-(2,6-Dichloro-3,5-Dimethoxy-Phenyl)-1-{6-[4-(4-Ethyl-Piperazin-1- Yl)-Phenylamino]-Pyrimidin-4-Yl}-1-Methyl-Urea (BGJ398) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1

b:36.3
occ:1.00
 CL1 B:07J1 0.0 36.3 1.0
C5 B:07J1 1.7 44.6 1.0
C7 B:07J1 2.7 44.6 1.0
C4 B:07J1 2.7 35.8 1.0
O8 B:07J1 2.9 40.3 1.0
N3 B:07J1 3.0 36.6 1.0
C2 B:07J1 3.4 42.6 1.0
O1 B:07J1 3.5 41.3 1.0
CG2 B:VAL561 3.5 20.2 1.0
CG1 B:VAL492 3.6 47.1 1.0
CG2 B:VAL492 3.6 49.0 1.0
CB B:LYS514 3.8 31.4 0.5
CB B:LYS514 3.8 30.9 0.5
C14 B:07J1 4.0 35.3 1.0
C10 B:07J1 4.0 40.5 1.0
O B:HOH110 4.2 29.9 1.0
CB B:ALA512 4.2 45.4 1.0
CD B:LYS514 4.2 32.4 0.5
CB B:VAL492 4.3 48.3 1.0
C9 B:07J1 4.3 34.0 1.0
N B:LYS514 4.4 35.7 1.0
N16 B:07J1 4.4 51.5 1.0
CG B:LYS514 4.4 31.8 0.5
O B:ALA512 4.4 31.7 1.0
C B:VAL513 4.5 25.7 1.0
C11 B:07J1 4.5 39.9 1.0
C B:ALA512 4.5 36.0 1.0
CA B:LYS514 4.5 32.6 0.5
CA B:LYS514 4.5 33.1 0.5
N23 B:07J1 4.6 37.7 1.0
CG B:LYS514 4.7 31.5 0.5
O B:VAL513 4.7 26.4 1.0
CD B:LYS514 4.8 32.1 0.5
N B:VAL513 4.8 25.7 1.0
CE B:LYS514 4.8 29.4 0.5
O B:VAL559 4.8 21.2 1.0
CB B:VAL561 4.8 18.9 1.0
CG1 B:VAL561 5.0 26.0 1.0
C18 B:07J1 5.0 51.5 1.0

Chlorine binding site 4 out of 4 in 3tt0

Go back to Chlorine Binding Sites List in 3tt0
Chlorine binding site 4 out of 4 in the Co-Structure of Fibroblast Growth Factor Receptor 1 Kinase Domain with 3-(2,6-Dichloro-3,5-Dimethoxy-Phenyl)-1-{6-[4-(4-Ethyl-Piperazin-1- Yl)-Phenylamino]-Pyrimidin-4-Yl}-1-Methyl-Urea (BGJ398)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Co-Structure of Fibroblast Growth Factor Receptor 1 Kinase Domain with 3-(2,6-Dichloro-3,5-Dimethoxy-Phenyl)-1-{6-[4-(4-Ethyl-Piperazin-1- Yl)-Phenylamino]-Pyrimidin-4-Yl}-1-Methyl-Urea (BGJ398) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1

b:37.8
occ:1.00
 CL2 B:07J1 0.0 37.8 1.0
C14 B:07J1 1.7 35.3 1.0
C4 B:07J1 2.7 35.8 1.0
C11 B:07J1 2.7 39.9 1.0
N3 B:07J1 2.9 36.6 1.0
O12 B:07J1 2.9 39.9 1.0
CB B:ALA640 3.0 25.0 1.0
CA B:ALA640 3.6 25.6 1.0
C2 B:07J1 3.6 42.6 1.0
CD1 B:LEU630 3.6 30.6 1.0
N B:ASP641 3.7 28.4 1.0
CG1 B:ILE545 3.7 21.3 1.0
C5 B:07J1 4.0 44.6 1.0
C10 B:07J1 4.0 40.5 1.0
CG2 B:ILE545 4.0 25.3 1.0
CB B:ILE545 4.0 21.4 1.0
O1 B:07J1 4.1 41.3 1.0
OD2 B:ASP641 4.1 52.9 1.0
C B:ALA640 4.2 26.2 1.0
C13 B:07J1 4.3 41.9 1.0
N23 B:07J1 4.4 37.7 1.0
O B:HOH205 4.4 3.6 1.0
N16 B:07J1 4.4 51.5 1.0
C7 B:07J1 4.5 44.6 1.0
C18 B:07J1 4.6 51.5 1.0
O B:HOH110 4.6 29.9 1.0
CG B:ASP641 4.7 50.4 1.0
CD1 B:ILE545 4.7 21.0 1.0
CA B:ASP641 4.8 31.4 1.0
N B:ALA640 4.9 24.0 1.0
CG B:LEU630 4.9 27.9 1.0

Reference:

V.Guagnano, P.Furet, C.Spanka, V.Bordas, M.Le Douget, C.Stamm, J.Brueggen, M.R.Jensen, C.Schnell, H.Schmid, M.Wartmann, J.Berghausen, P.Drueckes, A.Zimmerlin, D.Bussiere, J.Murray, D.Graus Porta. Discovery of 3-(2,6-Dichloro-3,5-Dimethoxy-Phenyl)-1-{6-[4-(4-Ethyl- Piperazin-1-Yl)-Phenylamino]-Pyrimidin-4-Yl}-1-Methyl-Urea (Nvp-BGJ398), A Potent and Selective Inhibitor of the Fibroblast Growth Factor Receptor Family of Receptor Tyrosine Kinase. J.Med.Chem. V. 54 7066 2011.
ISSN: ISSN 0022-2623
PubMed: 21936542
DOI: 10.1021/JM2006222
Page generated: Sun Jul 21 05:30:52 2024

Last articles

Zn in 9J0N
Zn in 9J0O
Zn in 9J0P
Zn in 9FJX
Zn in 9EKB
Zn in 9C0F
Zn in 9CAH
Zn in 9CH0
Zn in 9CH3
Zn in 9CH1
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy