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Chlorine in PDB 5saz: DDR1, 3-Chloro-N-[4-Chloro-3-(1H-Pyrrolo[2,3-B]Pyridin-5-Ylcarbamoyl) Phenyl]-4-(2-Hydroxyethylamino)Benzamide, 1.802A, P212121, Rfree=22.2%

Enzymatic activity of DDR1, 3-Chloro-N-[4-Chloro-3-(1H-Pyrrolo[2,3-B]Pyridin-5-Ylcarbamoyl) Phenyl]-4-(2-Hydroxyethylamino)Benzamide, 1.802A, P212121, Rfree=22.2%

All present enzymatic activity of DDR1, 3-Chloro-N-[4-Chloro-3-(1H-Pyrrolo[2,3-B]Pyridin-5-Ylcarbamoyl) Phenyl]-4-(2-Hydroxyethylamino)Benzamide, 1.802A, P212121, Rfree=22.2%:
2.7.10.1;

Protein crystallography data

The structure of DDR1, 3-Chloro-N-[4-Chloro-3-(1H-Pyrrolo[2,3-B]Pyridin-5-Ylcarbamoyl) Phenyl]-4-(2-Hydroxyethylamino)Benzamide, 1.802A, P212121, Rfree=22.2%, PDB code: 5saz was solved by M.Stihle, H.Richter, J.Benz, R.Hochstrasser, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.72 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.097, 74.572, 75.723, 90, 90, 90
R / Rfree (%) 18.7 / 22.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the DDR1, 3-Chloro-N-[4-Chloro-3-(1H-Pyrrolo[2,3-B]Pyridin-5-Ylcarbamoyl) Phenyl]-4-(2-Hydroxyethylamino)Benzamide, 1.802A, P212121, Rfree=22.2% (pdb code 5saz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the DDR1, 3-Chloro-N-[4-Chloro-3-(1H-Pyrrolo[2,3-B]Pyridin-5-Ylcarbamoyl) Phenyl]-4-(2-Hydroxyethylamino)Benzamide, 1.802A, P212121, Rfree=22.2%, PDB code: 5saz:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5saz

Go back to Chlorine Binding Sites List in 5saz
Chlorine binding site 1 out of 3 in the DDR1, 3-Chloro-N-[4-Chloro-3-(1H-Pyrrolo[2,3-B]Pyridin-5-Ylcarbamoyl) Phenyl]-4-(2-Hydroxyethylamino)Benzamide, 1.802A, P212121, Rfree=22.2%


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of DDR1, 3-Chloro-N-[4-Chloro-3-(1H-Pyrrolo[2,3-B]Pyridin-5-Ylcarbamoyl) Phenyl]-4-(2-Hydroxyethylamino)Benzamide, 1.802A, P212121, Rfree=22.2% within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1001

b:33.1
occ:1.00
 CL28 A:1IW1001 0.0 33.1 1.0
C11 A:1IW1001 1.7 26.8 1.0
C12 A:1IW1001 2.6 23.7 1.0
C19 A:1IW1001 2.7 25.3 1.0
N27 A:1IW1001 3.0 27.3 1.0
O A:HOH1164 3.7 35.1 1.0
CD1 A:LEU679 3.9 34.0 1.0
C8 A:1IW1001 4.0 22.5 1.0
C24 A:1IW1001 4.0 31.3 1.0
CE2 A:PHE756 4.1 24.9 1.0
CB A:ASP778 4.2 22.3 1.0
CD2 A:HIS758 4.2 22.2 1.0
CZ A:PHE756 4.4 30.2 1.0
NE2 A:HIS758 4.4 21.4 1.0
C32 A:1IW1001 4.5 29.4 1.0
C23 A:1IW1001 4.5 24.6 1.0
C A:ALA777 4.7 23.6 1.0
O A:ALA777 4.8 21.2 1.0
N A:ASP778 4.8 24.4 1.0
OD2 A:ASP778 5.0 31.6 1.0

Chlorine binding site 2 out of 3 in 5saz

Go back to Chlorine Binding Sites List in 5saz
Chlorine binding site 2 out of 3 in the DDR1, 3-Chloro-N-[4-Chloro-3-(1H-Pyrrolo[2,3-B]Pyridin-5-Ylcarbamoyl) Phenyl]-4-(2-Hydroxyethylamino)Benzamide, 1.802A, P212121, Rfree=22.2%


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of DDR1, 3-Chloro-N-[4-Chloro-3-(1H-Pyrrolo[2,3-B]Pyridin-5-Ylcarbamoyl) Phenyl]-4-(2-Hydroxyethylamino)Benzamide, 1.802A, P212121, Rfree=22.2% within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1001

b:27.2
occ:1.00
 CL30 A:1IW1001 0.0 27.2 1.0
C13 A:1IW1001 1.7 22.8 1.0
C26 A:1IW1001 2.7 22.2 1.0
C1 A:1IW1001 2.8 22.8 1.0
N6 A:1IW1001 3.1 24.5 1.0
C2 A:1IW1001 3.2 28.4 1.0
OG1 A:THR701 3.5 26.0 1.0
O A:ALA653 3.6 26.1 1.0
N A:LYS655 3.6 24.0 1.0
C A:ALA653 3.7 20.8 1.0
CG2 A:THR701 3.8 25.2 1.0
N A:VAL654 3.8 22.1 1.0
CB A:ALA653 3.9 24.8 1.0
C A:VAL654 3.9 24.1 1.0
CB A:LYS655 3.9 22.6 1.0
CG1 A:VAL624 3.9 25.6 1.0
C29 A:1IW1001 4.0 22.3 1.0
CA A:VAL654 4.1 22.9 1.0
C14 A:1IW1001 4.1 22.0 1.0
O A:MET699 4.1 29.7 1.0
O18 A:1IW1001 4.2 28.3 1.0
CB A:THR701 4.2 25.5 1.0
C16 A:1IW1001 4.2 21.4 1.0
CA A:LYS655 4.3 21.9 1.0
CG2 A:VAL624 4.3 26.0 1.0
N A:THR701 4.3 24.1 1.0
CA A:ALA653 4.4 23.6 1.0
O A:VAL654 4.5 24.7 1.0
C17 A:1IW1001 4.5 23.9 1.0
CB A:VAL624 4.7 28.0 1.0
C A:MET699 4.8 27.9 1.0
CA A:THR701 4.9 23.6 1.0
CE A:LYS655 5.0 24.0 1.0
C20 A:1IW1001 5.0 22.0 1.0

Chlorine binding site 3 out of 3 in 5saz

Go back to Chlorine Binding Sites List in 5saz
Chlorine binding site 3 out of 3 in the DDR1, 3-Chloro-N-[4-Chloro-3-(1H-Pyrrolo[2,3-B]Pyridin-5-Ylcarbamoyl) Phenyl]-4-(2-Hydroxyethylamino)Benzamide, 1.802A, P212121, Rfree=22.2%


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of DDR1, 3-Chloro-N-[4-Chloro-3-(1H-Pyrrolo[2,3-B]Pyridin-5-Ylcarbamoyl) Phenyl]-4-(2-Hydroxyethylamino)Benzamide, 1.802A, P212121, Rfree=22.2% within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1003

b:29.7
occ:1.00
 O2S A:MES1002 2.6 31.4 1.0
C8 A:MES1002 3.4 56.8 1.0
S A:MES1002 3.4 34.7 1.0
N A:GLN841 3.5 21.8 1.0
C A:PHE839 3.7 23.9 1.0
CA A:PHE839 3.7 23.5 1.0
CB A:GLN841 3.8 30.6 1.0
N A:GLY840 3.9 24.6 1.0
O3S A:MES1002 3.9 26.0 1.0
O A:PHE839 4.0 23.1 1.0
C7 A:MES1002 4.1 67.8 1.0
CA A:GLN841 4.1 23.0 1.0
CG A:LEU842 4.2 28.8 1.0
CG A:GLN841 4.2 36.2 1.0
N A:LEU842 4.3 28.5 1.0
C A:GLN841 4.5 35.0 1.0
C A:GLY840 4.6 29.3 1.0
C3 A:MES1002 4.7 63.2 1.0
N A:PHE839 4.7 19.6 1.0
CB A:PHE839 4.7 21.2 1.0
CD2 A:LEU842 4.7 31.1 1.0
O1S A:MES1002 4.8 25.7 1.0
CA A:GLY840 4.8 27.7 1.0
CD1 A:LEU842 4.8 27.5 1.0
CD1 A:PHE839 4.8 23.1 1.0
N4 A:MES1002 4.9 66.2 1.0

Reference:

H.Richter, M.Prunotto, B.Kuhn, M.G.Rudolph. Crystal Structure of A DDR1 Complex To Be Published.
Page generated: Fri Jul 26 16:39:52 2024

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