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Chlorine in PDB 5sb2: DDR1, 3-Chloro-N-[(1R,2S)-2-Phenylcyclopropyl]-5-(1H-Pyrrolo[2,3- B]Pyridin-5-Yloxymethyl)Benzamide, 1.600A, P212121, Rfree=23.2%

Enzymatic activity of DDR1, 3-Chloro-N-[(1R,2S)-2-Phenylcyclopropyl]-5-(1H-Pyrrolo[2,3- B]Pyridin-5-Yloxymethyl)Benzamide, 1.600A, P212121, Rfree=23.2%

All present enzymatic activity of DDR1, 3-Chloro-N-[(1R,2S)-2-Phenylcyclopropyl]-5-(1H-Pyrrolo[2,3- B]Pyridin-5-Yloxymethyl)Benzamide, 1.600A, P212121, Rfree=23.2%:
2.7.10.1;

Protein crystallography data

The structure of DDR1, 3-Chloro-N-[(1R,2S)-2-Phenylcyclopropyl]-5-(1H-Pyrrolo[2,3- B]Pyridin-5-Yloxymethyl)Benzamide, 1.600A, P212121, Rfree=23.2%, PDB code: 5sb2 was solved by M.Stihle, H.Richter, J.Benz, B.Kocer, R.Hochstrasser, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.57 / 1.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 61.16, 68.462, 75.697, 90, 90, 90
R / Rfree (%) 20.7 / 23.2

Other elements in 5sb2:

The structure of DDR1, 3-Chloro-N-[(1R,2S)-2-Phenylcyclopropyl]-5-(1H-Pyrrolo[2,3- B]Pyridin-5-Yloxymethyl)Benzamide, 1.600A, P212121, Rfree=23.2% also contains other interesting chemical elements:

Iodine (I) 5 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the DDR1, 3-Chloro-N-[(1R,2S)-2-Phenylcyclopropyl]-5-(1H-Pyrrolo[2,3- B]Pyridin-5-Yloxymethyl)Benzamide, 1.600A, P212121, Rfree=23.2% (pdb code 5sb2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the DDR1, 3-Chloro-N-[(1R,2S)-2-Phenylcyclopropyl]-5-(1H-Pyrrolo[2,3- B]Pyridin-5-Yloxymethyl)Benzamide, 1.600A, P212121, Rfree=23.2%, PDB code: 5sb2:

Chlorine binding site 1 out of 1 in 5sb2

Go back to Chlorine Binding Sites List in 5sb2
Chlorine binding site 1 out of 1 in the DDR1, 3-Chloro-N-[(1R,2S)-2-Phenylcyclopropyl]-5-(1H-Pyrrolo[2,3- B]Pyridin-5-Yloxymethyl)Benzamide, 1.600A, P212121, Rfree=23.2%


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-[(1R,2S)-2-Phenylcyclopropyl]-5-(1H-Pyrrolo[2,3- B]Pyridin-5-Yloxymethyl)Benzamide, 1.600A, P212121, Rfree=23.2% within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1006

b:30.5
occ:1.00
 CL30 A:1K21006 0.0 30.5 1.0
C15 A:1K21006 1.7 27.8 1.0
C16 A:1K21006 2.7 25.5 1.0
C14 A:1K21006 2.7 26.6 1.0
O A:MET699 3.5 31.4 1.0
CB A:LYS655 3.7 29.8 1.0
CB A:MET699 3.7 27.7 1.0
CG2 A:THR701 3.8 25.7 1.0
C A:MET699 3.9 29.4 1.0
N A:LYS655 3.9 27.3 1.0
C17 A:1K21006 3.9 30.3 1.0
C13 A:1K21006 4.0 28.8 1.0
CB A:THR701 4.1 25.3 1.0
N A:THR701 4.2 26.2 1.0
N A:ILE700 4.4 25.8 1.0
C A:ILE700 4.4 26.7 1.0
CA A:LYS655 4.4 27.9 1.0
CA A:MET699 4.4 26.1 1.0
O A:ALA653 4.5 26.1 1.0
C29 A:1K21006 4.5 29.9 1.0
SD A:MET676 4.5 46.6 1.0
CE A:MET676 4.6 35.6 1.0
CA A:ILE700 4.6 26.8 1.0
C A:VAL654 4.8 25.9 1.0
CD A:LYS655 4.8 32.4 1.0
CA A:THR701 4.8 25.7 1.0
CG A:LYS655 4.8 32.1 1.0
SD A:MET699 4.9 43.2 1.0
CG A:MET699 4.9 34.5 1.0
CA A:VAL654 5.0 25.1 1.0
O A:ILE700 5.0 27.1 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 16:40:35 2024

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