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Chlorine in PDB 7g35: Crystal Structure of Rat Autotaxin in Complex with 3-(2,4- Dichlorophenyl)-N-[(4S)-2-[2-(Methylamino)-2-Oxoethyl]-3-Oxo-4,5- Dihydro-1H-2-Benzazepin-4-Yl]Propanamide, I.E. Smiles C1CCCC2C1C[C@@H](C(=O)N(C2)Cc(=O)Nc)Nc(=O)CCC1C(Cc(CC1)Cl)Cl with IC50=1.93883 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-(2,4- Dichlorophenyl)-N-[(4S)-2-[2-(Methylamino)-2-Oxoethyl]-3-Oxo-4,5- Dihydro-1H-2-Benzazepin-4-Yl]Propanamide, I.E. Smiles C1CCCC2C1C[C@@H](C(=O)N(C2)Cc(=O)Nc)Nc(=O)CCC1C(Cc(CC1)Cl)Cl with IC50=1.93883 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-(2,4- Dichlorophenyl)-N-[(4S)-2-[2-(Methylamino)-2-Oxoethyl]-3-Oxo-4,5- Dihydro-1H-2-Benzazepin-4-Yl]Propanamide, I.E. Smiles C1CCCC2C1C[C@@H](C(=O)N(C2)Cc(=O)Nc)Nc(=O)CCC1C(Cc(CC1)Cl)Cl with IC50=1.93883 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-(2,4- Dichlorophenyl)-N-[(4S)-2-[2-(Methylamino)-2-Oxoethyl]-3-Oxo-4,5- Dihydro-1H-2-Benzazepin-4-Yl]Propanamide, I.E. Smiles C1CCCC2C1C[C@@H](C(=O)N(C2)Cc(=O)Nc)Nc(=O)CCC1C(Cc(CC1)Cl)Cl with IC50=1.93883 Microm, PDB code: 7g35 was solved by M.Stihle, J.Benz, D.Hunziker, H.Kuhne, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.03 / 1.67
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.238, 92.07, 118.985, 90, 90, 90
R / Rfree (%) 19.3 / 23.1

Other elements in 7g35:

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-(2,4- Dichlorophenyl)-N-[(4S)-2-[2-(Methylamino)-2-Oxoethyl]-3-Oxo-4,5- Dihydro-1H-2-Benzazepin-4-Yl]Propanamide, I.E. Smiles C1CCCC2C1C[C@@H](C(=O)N(C2)Cc(=O)Nc)Nc(=O)CCC1C(Cc(CC1)Cl)Cl with IC50=1.93883 Microm also contains other interesting chemical elements:

Calcium (Ca) 1 atom
Sodium (Na) 2 atoms
Zinc (Zn) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 3-(2,4- Dichlorophenyl)-N-[(4S)-2-[2-(Methylamino)-2-Oxoethyl]-3-Oxo-4,5- Dihydro-1H-2-Benzazepin-4-Yl]Propanamide, I.E. Smiles C1CCCC2C1C[C@@H](C(=O)N(C2)Cc(=O)Nc)Nc(=O)CCC1C(Cc(CC1)Cl)Cl with IC50=1.93883 Microm (pdb code 7g35). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Rat Autotaxin in Complex with 3-(2,4- Dichlorophenyl)-N-[(4S)-2-[2-(Methylamino)-2-Oxoethyl]-3-Oxo-4,5- Dihydro-1H-2-Benzazepin-4-Yl]Propanamide, I.E. Smiles C1CCCC2C1C[C@@H](C(=O)N(C2)Cc(=O)Nc)Nc(=O)CCC1C(Cc(CC1)Cl)Cl with IC50=1.93883 Microm, PDB code: 7g35:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7g35

Go back to Chlorine Binding Sites List in 7g35
Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 3-(2,4- Dichlorophenyl)-N-[(4S)-2-[2-(Methylamino)-2-Oxoethyl]-3-Oxo-4,5- Dihydro-1H-2-Benzazepin-4-Yl]Propanamide, I.E. Smiles C1CCCC2C1C[C@@H](C(=O)N(C2)Cc(=O)Nc)Nc(=O)CCC1C(Cc(CC1)Cl)Cl with IC50=1.93883 Microm


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Rat Autotaxin in Complex with 3-(2,4- Dichlorophenyl)-N-[(4S)-2-[2-(Methylamino)-2-Oxoethyl]-3-Oxo-4,5- Dihydro-1H-2-Benzazepin-4-Yl]Propanamide, I.E. Smiles C1CCCC2C1C[C@@H](C(=O)N(C2)Cc(=O)Nc)Nc(=O)CCC1C(Cc(CC1)Cl)Cl with IC50=1.93883 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:37.5
occ:1.00
 CL1 A:XJU901 0.0 37.5 1.0
C24 A:XJU901 1.8 25.9 1.0
C23 A:XJU901 2.7 23.9 1.0
C27 A:XJU901 2.8 26.7 1.0
C22 A:XJU901 2.9 24.8 1.0
CB A:LEU216 3.9 15.3 1.0
C28 A:XJU901 4.0 24.6 1.0
CD1 A:LEU216 4.0 19.2 1.0
C25 A:XJU901 4.1 26.2 1.0
O20 A:XJU901 4.2 17.8 1.0
CG2 A:ILE167 4.2 14.2 1.0
CD2 A:LEU213 4.2 16.7 1.0
OG A:SER169 4.3 21.5 1.0
C21 A:XJU901 4.3 20.7 1.0
O A:LEU213 4.4 12.0 1.0
CB A:SER169 4.5 15.3 1.0
C19 A:XJU901 4.5 20.9 1.0
CG A:LEU216 4.6 17.9 1.0
C26 A:XJU901 4.6 25.2 1.0
CA A:LEU213 5.0 12.4 1.0
CB A:LEU213 5.0 13.7 1.0
N A:ALA217 5.0 15.2 1.0

Chlorine binding site 2 out of 2 in 7g35

Go back to Chlorine Binding Sites List in 7g35
Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 3-(2,4- Dichlorophenyl)-N-[(4S)-2-[2-(Methylamino)-2-Oxoethyl]-3-Oxo-4,5- Dihydro-1H-2-Benzazepin-4-Yl]Propanamide, I.E. Smiles C1CCCC2C1C[C@@H](C(=O)N(C2)Cc(=O)Nc)Nc(=O)CCC1C(Cc(CC1)Cl)Cl with IC50=1.93883 Microm


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Rat Autotaxin in Complex with 3-(2,4- Dichlorophenyl)-N-[(4S)-2-[2-(Methylamino)-2-Oxoethyl]-3-Oxo-4,5- Dihydro-1H-2-Benzazepin-4-Yl]Propanamide, I.E. Smiles C1CCCC2C1C[C@@H](C(=O)N(C2)Cc(=O)Nc)Nc(=O)CCC1C(Cc(CC1)Cl)Cl with IC50=1.93883 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:30.9
occ:1.00
 CL2 A:XJU901 0.0 30.9 1.0
C25 A:XJU901 1.8 26.2 1.0
C26 A:XJU901 2.7 25.2 1.0
C27 A:XJU901 2.8 26.7 1.0
CD1 A:TYR214 3.5 20.3 1.0
O A:LEU213 3.6 12.0 1.0
CH2 A:TRP260 3.7 21.9 1.0
CB A:ALA217 3.8 17.1 1.0
C1 A:XJU901 3.8 23.9 1.0
C A:LEU213 3.8 12.0 1.0
CA A:TYR214 3.9 14.7 1.0
CZ3 A:TRP260 3.9 21.6 1.0
N A:TYR214 4.0 13.2 1.0
C28 A:XJU901 4.0 24.6 1.0
C24 A:XJU901 4.1 25.9 1.0
CZ A:PHE274 4.1 27.7 1.0
CE1 A:TYR214 4.3 21.4 1.0
CB A:LEU213 4.4 13.7 1.0
CE2 A:PHE274 4.4 28.3 1.0
CG A:TYR214 4.4 18.4 1.0
CB A:TYR214 4.4 16.2 1.0
C2 A:XJU901 4.5 25.7 1.0
C23 A:XJU901 4.6 23.9 1.0
C11 A:XJU901 4.7 21.2 1.0
CA A:LEU213 4.7 12.4 1.0
C5 A:XJU901 4.8 21.7 1.0
CZ2 A:TRP260 4.9 23.0 1.0

Reference:

D.Hunziker, S.C.Joachim, C.Ullmer, M.G.Rudolph. Crystal Structure of A Rat Autotaxin Complex To Be Published.
Page generated: Sat Feb 8 16:48:59 2025

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