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Chlorine in PDB 5sb1: DDR1, 4-Chloro-N-[(3S,4R)-4-Phenylpyrrolidin-3-Yl]-3-(1H-Pyrrolo[2,3- B]Pyridin-5-Yloxymethyl)Benzamide, 1.530A, P212121, Rfree=21.4%

Enzymatic activity of DDR1, 4-Chloro-N-[(3S,4R)-4-Phenylpyrrolidin-3-Yl]-3-(1H-Pyrrolo[2,3- B]Pyridin-5-Yloxymethyl)Benzamide, 1.530A, P212121, Rfree=21.4%

All present enzymatic activity of DDR1, 4-Chloro-N-[(3S,4R)-4-Phenylpyrrolidin-3-Yl]-3-(1H-Pyrrolo[2,3- B]Pyridin-5-Yloxymethyl)Benzamide, 1.530A, P212121, Rfree=21.4%:
2.7.10.1;

Protein crystallography data

The structure of DDR1, 4-Chloro-N-[(3S,4R)-4-Phenylpyrrolidin-3-Yl]-3-(1H-Pyrrolo[2,3- B]Pyridin-5-Yloxymethyl)Benzamide, 1.530A, P212121, Rfree=21.4%, PDB code: 5sb1 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) 47.64 / 1.53
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.102, 74.248, 76.686, 90, 90, 90
R / Rfree (%) 18.9 / 21.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the DDR1, 4-Chloro-N-[(3S,4R)-4-Phenylpyrrolidin-3-Yl]-3-(1H-Pyrrolo[2,3- B]Pyridin-5-Yloxymethyl)Benzamide, 1.530A, P212121, Rfree=21.4% (pdb code 5sb1). 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, 4-Chloro-N-[(3S,4R)-4-Phenylpyrrolidin-3-Yl]-3-(1H-Pyrrolo[2,3- B]Pyridin-5-Yloxymethyl)Benzamide, 1.530A, P212121, Rfree=21.4%, PDB code: 5sb1:

Chlorine binding site 1 out of 1 in 5sb1

Go back to Chlorine Binding Sites List in 5sb1
Chlorine binding site 1 out of 1 in the DDR1, 4-Chloro-N-[(3S,4R)-4-Phenylpyrrolidin-3-Yl]-3-(1H-Pyrrolo[2,3- B]Pyridin-5-Yloxymethyl)Benzamide, 1.530A, P212121, Rfree=21.4%


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of DDR1, 4-Chloro-N-[(3S,4R)-4-Phenylpyrrolidin-3-Yl]-3-(1H-Pyrrolo[2,3- B]Pyridin-5-Yloxymethyl)Benzamide, 1.530A, P212121, Rfree=21.4% within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1001

b:30.8
occ:1.00
 CL9 A:1JI1001 0.0 30.8 1.0
C1 A:1JI1001 1.7 27.7 1.0
C6 A:1JI1001 2.7 27.7 1.0
C2 A:1JI1001 2.7 27.4 1.0
C7 A:1JI1001 3.1 35.3 1.0
O8 A:1JI1001 3.5 31.0 1.0
CG2 A:THR701 3.5 26.8 1.0
N A:LYS655 3.8 24.3 1.0
CG1 A:VAL624 3.8 29.0 1.0
O A:ALA653 3.9 27.6 1.0
CB A:LYS655 3.9 27.8 1.0
C5 A:1JI1001 4.0 25.2 1.0
C3 A:1JI1001 4.0 29.1 1.0
C A:ALA653 4.0 24.2 1.0
CB A:ALA653 4.0 26.5 1.0
CG2 A:VAL624 4.1 30.9 1.0
C A:VAL654 4.2 25.3 1.0
N A:VAL654 4.2 23.7 1.0
CA A:LYS655 4.4 25.4 1.0
CA A:VAL654 4.4 27.6 1.0
O A:MET699 4.5 29.7 1.0
C4 A:1JI1001 4.5 25.4 1.0
CB A:THR701 4.5 27.9 1.0
C17 A:1JI1001 4.5 28.2 1.0
CB A:VAL624 4.6 27.8 1.0
CA A:ALA653 4.7 27.9 1.0
O A:VAL654 4.8 27.2 1.0
N A:THR701 4.8 25.1 1.0
CG A:LYS655 5.0 28.2 1.0
CD A:LYS655 5.0 30.3 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 16:40:17 2024

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