Atomistry » Chlorine » PDB 7g57-7g6o » 7g5k
Atomistry »
  Chlorine »
    PDB 7g57-7g6o »
      7g5k »

Chlorine in PDB 7g5k: Crystal Structure of Rat Autotaxin in Complex with 3-(2,6- Dichlorophenyl)-7-[(2-Hydroxy-2-Phenylethyl)Amino]-1-Methyl-4H- Pyrimido[4,5-D]Pyrimidin-2-One, I.E. Smiles N1(C2C(CCCC2CL)Cl) CC2C(N(C1=O)C)Nc(NC2)Nc[C@@H](C1CCCCC1)O with IC50=0.0487403 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-(2,6- Dichlorophenyl)-7-[(2-Hydroxy-2-Phenylethyl)Amino]-1-Methyl-4H- Pyrimido[4,5-D]Pyrimidin-2-One, I.E. Smiles N1(C2C(CCCC2CL)Cl) CC2C(N(C1=O)C)Nc(NC2)Nc[C@@H](C1CCCCC1)O with IC50=0.0487403 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 3-(2,6- Dichlorophenyl)-7-[(2-Hydroxy-2-Phenylethyl)Amino]-1-Methyl-4H- Pyrimido[4,5-D]Pyrimidin-2-One, I.E. Smiles N1(C2C(CCCC2CL)Cl) CC2C(N(C1=O)C)Nc(NC2)Nc[C@@H](C1CCCCC1)O with IC50=0.0487403 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-(2,6- Dichlorophenyl)-7-[(2-Hydroxy-2-Phenylethyl)Amino]-1-Methyl-4H- Pyrimido[4,5-D]Pyrimidin-2-One, I.E. Smiles N1(C2C(CCCC2CL)Cl) CC2C(N(C1=O)C)Nc(NC2)Nc[C@@H](C1CCCCC1)O with IC50=0.0487403 Microm, PDB code: 7g5k was solved by M.Stihle, J.Benz, D.Hunziker, W.Harris, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.63 / 1.88
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.894, 91.268, 118.803, 90, 90, 90
R / Rfree (%) 18.1 / 21.8

Other elements in 7g5k:

The structure of Crystal Structure of Rat Autotaxin in Complex with 3-(2,6- Dichlorophenyl)-7-[(2-Hydroxy-2-Phenylethyl)Amino]-1-Methyl-4H- Pyrimido[4,5-D]Pyrimidin-2-One, I.E. Smiles N1(C2C(CCCC2CL)Cl) CC2C(N(C1=O)C)Nc(NC2)Nc[C@@H](C1CCCCC1)O with IC50=0.0487403 Microm also contains other interesting chemical elements:

Sodium (Na) 1 atom
Calcium (Ca) 1 atom
Potassium (K) 1 atom
Zinc (Zn) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 3-(2,6- Dichlorophenyl)-7-[(2-Hydroxy-2-Phenylethyl)Amino]-1-Methyl-4H- Pyrimido[4,5-D]Pyrimidin-2-One, I.E. Smiles N1(C2C(CCCC2CL)Cl) CC2C(N(C1=O)C)Nc(NC2)Nc[C@@H](C1CCCCC1)O with IC50=0.0487403 Microm (pdb code 7g5k). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Rat Autotaxin in Complex with 3-(2,6- Dichlorophenyl)-7-[(2-Hydroxy-2-Phenylethyl)Amino]-1-Methyl-4H- Pyrimido[4,5-D]Pyrimidin-2-One, I.E. Smiles N1(C2C(CCCC2CL)Cl) CC2C(N(C1=O)C)Nc(NC2)Nc[C@@H](C1CCCCC1)O with IC50=0.0487403 Microm, PDB code: 7g5k:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7g5k

Go back to Chlorine Binding Sites List in 7g5k
Chlorine binding site 1 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 3-(2,6- Dichlorophenyl)-7-[(2-Hydroxy-2-Phenylethyl)Amino]-1-Methyl-4H- Pyrimido[4,5-D]Pyrimidin-2-One, I.E. Smiles N1(C2C(CCCC2CL)Cl) CC2C(N(C1=O)C)Nc(NC2)Nc[C@@H](C1CCCCC1)O with IC50=0.0487403 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-(2,6- Dichlorophenyl)-7-[(2-Hydroxy-2-Phenylethyl)Amino]-1-Methyl-4H- Pyrimido[4,5-D]Pyrimidin-2-One, I.E. Smiles N1(C2C(CCCC2CL)Cl) CC2C(N(C1=O)C)Nc(NC2)Nc[C@@H](C1CCCCC1)O with IC50=0.0487403 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:46.2
occ:1.00
 CL11 A:Y1U901 0.0 46.2 1.0
C5 A:Y1U901 1.7 39.7 1.0
C2 A:Y1U901 2.7 38.0 1.0
C10 A:Y1U901 2.7 42.1 1.0
N1 A:Y1U901 2.9 36.1 1.0
C4 A:Y1U901 3.4 34.9 1.0
C3 A:Y1U901 3.6 33.9 1.0
CZ A:PHE210 3.6 38.5 1.0
O9 A:Y1U901 3.6 32.3 1.0
CE A:LYS248 3.6 49.4 1.0
C6 A:Y1U901 4.0 39.7 1.0
NZ A:LYS248 4.0 51.6 1.0
C17 A:Y1U901 4.0 39.1 1.0
CE2 A:PHE274 4.1 54.4 1.0
O A:LEU243 4.1 62.3 1.0
CZ A:PHE274 4.2 53.1 1.0
CE1 A:PHE210 4.3 39.2 1.0
N8 A:Y1U901 4.3 34.7 1.0
C7 A:Y1U901 4.4 34.2 1.0
CD A:LYS248 4.5 48.8 1.0
C12 A:Y1U901 4.5 39.1 1.0
CE2 A:PHE210 4.6 41.2 1.0
C14 A:Y1U901 4.7 34.3 1.0

Chlorine binding site 2 out of 3 in 7g5k

Go back to Chlorine Binding Sites List in 7g5k
Chlorine binding site 2 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 3-(2,6- Dichlorophenyl)-7-[(2-Hydroxy-2-Phenylethyl)Amino]-1-Methyl-4H- Pyrimido[4,5-D]Pyrimidin-2-One, I.E. Smiles N1(C2C(CCCC2CL)Cl) CC2C(N(C1=O)C)Nc(NC2)Nc[C@@H](C1CCCCC1)O with IC50=0.0487403 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-(2,6- Dichlorophenyl)-7-[(2-Hydroxy-2-Phenylethyl)Amino]-1-Methyl-4H- Pyrimido[4,5-D]Pyrimidin-2-One, I.E. Smiles N1(C2C(CCCC2CL)Cl) CC2C(N(C1=O)C)Nc(NC2)Nc[C@@H](C1CCCCC1)O with IC50=0.0487403 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:49.2
occ:1.00
 CL13 A:Y1U901 0.0 49.2 1.0
C6 A:Y1U901 1.7 39.7 1.0
C2 A:Y1U901 2.7 38.0 1.0
C12 A:Y1U901 2.7 39.1 1.0
N1 A:Y1U901 2.9 36.1 1.0
O A:HOH1007 3.1 41.8 1.0
CG A:GLU308 3.3 25.6 0.5
C3 A:Y1U901 3.5 33.9 1.0
CG1 A:VAL277 3.5 42.7 1.0
C4 A:Y1U901 3.6 34.9 1.0
O9 A:Y1U901 3.9 32.3 1.0
C5 A:Y1U901 4.0 39.7 1.0
O A:HOH1066 4.0 40.8 1.0
CB A:GLU308 4.0 28.8 0.5
C17 A:Y1U901 4.0 39.1 1.0
CB A:GLU308 4.2 25.2 0.5
CD A:GLU308 4.4 25.3 0.5
OE2 A:GLU308 4.4 25.1 0.5
CG A:GLU308 4.5 32.0 0.5
CE2 A:TYR306 4.5 26.9 1.0
C7 A:Y1U901 4.5 34.2 1.0
C10 A:Y1U901 4.5 42.1 1.0
N8 A:Y1U901 4.6 34.7 1.0
CB A:VAL277 4.7 43.6 1.0
OH A:TYR306 4.8 31.8 1.0
O A:HOH1281 4.9 41.1 1.0
C14 A:Y1U901 5.0 34.3 1.0

Chlorine binding site 3 out of 3 in 7g5k

Go back to Chlorine Binding Sites List in 7g5k
Chlorine binding site 3 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 3-(2,6- Dichlorophenyl)-7-[(2-Hydroxy-2-Phenylethyl)Amino]-1-Methyl-4H- Pyrimido[4,5-D]Pyrimidin-2-One, I.E. Smiles N1(C2C(CCCC2CL)Cl) CC2C(N(C1=O)C)Nc(NC2)Nc[C@@H](C1CCCCC1)O with IC50=0.0487403 Microm


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Rat Autotaxin in Complex with 3-(2,6- Dichlorophenyl)-7-[(2-Hydroxy-2-Phenylethyl)Amino]-1-Methyl-4H- Pyrimido[4,5-D]Pyrimidin-2-One, I.E. Smiles N1(C2C(CCCC2CL)Cl) CC2C(N(C1=O)C)Nc(NC2)Nc[C@@H](C1CCCCC1)O with IC50=0.0487403 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl906

b:43.0
occ:1.00
 O A:HOH1400 3.0 43.7 1.0
N A:ASN230 3.3 30.1 1.0
NH1 A:ARG391 3.5 24.3 1.0
CA A:GLY229 3.6 27.2 1.0
N A:SER231 3.7 32.0 1.0
C A:GLY229 3.9 28.1 1.0
O A:SER231 4.1 30.8 1.0
CG1 A:VAL385 4.2 30.5 1.0
CE A:LYS208 4.2 29.8 1.0
CA A:ASN230 4.2 32.1 1.0
CB A:ASN230 4.4 32.5 1.0
C A:ASN230 4.5 32.6 1.0
CG A:LYS208 4.5 24.4 1.0
CZ A:ARG391 4.5 24.2 1.0
CD1 A:LEU389 4.6 29.8 1.0
CD2 A:LEU389 4.6 31.6 1.0
CA A:SER231 4.6 32.5 1.0
CB A:SER231 4.7 38.3 1.0
O A:HOH1180 4.7 39.9 1.0
NH2 A:ARG391 4.7 24.8 1.0
C A:SER231 4.8 30.9 1.0
CG A:LEU389 4.8 28.0 1.0
N A:GLY229 5.0 22.7 1.0
CD A:LYS208 5.0 28.7 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: Sun Jul 13 01:10:20 2025

Last articles

Mg in 6Z11
Mg in 6YZH
Mg in 6YYS
Mg in 6YYG
Mg in 6YYF
Mg in 6YYK
Mg in 6YXR
Mg in 6YP7
Mg in 6YSI
Mg in 6YXW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy