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Chlorine in PDB 7g2w: Crystal Structure of Rat Autotaxin in Complex with 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]Benzenesulfonamide, I.E. Smiles C1(Ccc(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)S(=O) (=O)N with IC50=0.0150328 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]Benzenesulfonamide, I.E. Smiles C1(Ccc(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)S(=O) (=O)N with IC50=0.0150328 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]Benzenesulfonamide, I.E. Smiles C1(Ccc(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)S(=O) (=O)N with IC50=0.0150328 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]Benzenesulfonamide, I.E. Smiles C1(Ccc(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)S(=O) (=O)N with IC50=0.0150328 Microm, PDB code: 7g2w was solved by M.Stihle, J.Benz, D.Hunziker, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.99 / 1.25
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 81.95, 90.58, 116.49, 90, 90, 90
R / Rfree (%) 13.2 / 16.9

Other elements in 7g2w:

The structure of Crystal Structure of Rat Autotaxin in Complex with 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]Benzenesulfonamide, I.E. Smiles C1(Ccc(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)S(=O) (=O)N with IC50=0.0150328 Microm also contains other interesting chemical elements:

Potassium (K) 1 atom
Zinc (Zn) 1 atom
Sodium (Na) 1 atom
Calcium (Ca) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Rat Autotaxin in Complex with 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]Benzenesulfonamide, I.E. Smiles C1(Ccc(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)S(=O) (=O)N with IC50=0.0150328 Microm (pdb code 7g2w). 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 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]Benzenesulfonamide, I.E. Smiles C1(Ccc(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)S(=O) (=O)N with IC50=0.0150328 Microm, PDB code: 7g2w:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7g2w

Go back to Chlorine Binding Sites List in 7g2w
Chlorine binding site 1 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]Benzenesulfonamide, I.E. Smiles C1(Ccc(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)S(=O) (=O)N with IC50=0.0150328 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 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]Benzenesulfonamide, I.E. Smiles C1(Ccc(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)S(=O) (=O)N with IC50=0.0150328 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:16.3
occ:1.00
 CL28 A:XJC901 0.0 16.3 1.0
C24 A:XJC901 1.7 13.7 1.0
C23 A:XJC901 2.7 13.8 1.0
C25 A:XJC901 2.7 14.6 1.0
C27 A:XJC901 3.0 15.4 1.0
O A:LEU213 3.6 10.4 1.0
CD2 A:LEU216 3.6 10.2 0.5
CG A:LEU216 3.8 10.0 0.5
CD2 A:PHE273 3.9 14.1 1.0
N A:ALA217 3.9 11.3 1.0
CB A:LEU216 3.9 13.0 0.5
CB A:ALA217 3.9 12.2 1.0
C26 A:XJC901 4.0 15.0 1.0
CB A:LEU216 4.0 8.6 0.5
C22 A:XJC901 4.0 12.2 1.0
CE2 A:PHE273 4.1 15.1 1.0
CA A:ALA217 4.1 10.6 1.0
C A:LEU216 4.4 11.2 1.0
C21 A:XJC901 4.5 14.1 1.0
C A:LEU213 4.6 10.0 1.0
CD1 A:LEU216 4.7 20.7 0.5
CA A:LEU216 4.8 11.3 0.5
CA A:LEU216 4.8 10.0 0.5
CA A:LEU213 4.9 10.2 1.0
CD2 A:LEU213 4.9 15.8 1.0
CB A:LEU213 4.9 11.2 1.0
O A:LEU216 5.0 12.1 1.0
CG A:LEU216 5.0 18.0 0.5

Chlorine binding site 2 out of 3 in 7g2w

Go back to Chlorine Binding Sites List in 7g2w
Chlorine binding site 2 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]Benzenesulfonamide, I.E. Smiles C1(Ccc(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)S(=O) (=O)N with IC50=0.0150328 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 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]Benzenesulfonamide, I.E. Smiles C1(Ccc(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)S(=O) (=O)N with IC50=0.0150328 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:20.3
occ:1.00
 CL28 A:XJC902 0.0 20.3 1.0
C24 A:XJC902 1.7 17.2 1.0
C25 A:XJC902 2.7 18.5 1.0
C23 A:XJC902 2.7 17.7 1.0
C27 A:XJC902 3.0 20.9 1.0
CE3 A:TRP254 3.3 14.7 1.0
CE1 A:TYR214 3.5 11.8 1.0
CD2 A:TRP254 3.7 14.1 1.0
CH2 A:TRP260 3.7 14.1 1.0
CZ2 A:TRP260 3.8 14.9 1.0
CZ3 A:TRP254 3.8 14.9 1.0
CD1 A:TYR214 3.8 10.8 1.0
C30 A:XJC901 3.9 14.0 1.0
C26 A:XJC902 4.0 20.5 1.0
C22 A:XJC902 4.0 16.5 1.0
C31 A:XJC901 4.1 14.8 1.0
CG A:TRP254 4.1 14.6 1.0
CE2 A:TRP254 4.3 14.0 1.0
C10 A:XJC902 4.3 18.3 1.0
CZ A:TYR214 4.4 11.5 1.0
C21 A:XJC902 4.4 20.1 1.0
CB A:TRP254 4.4 15.6 1.0
CH2 A:TRP254 4.5 15.2 1.0
C29 A:XJC901 4.7 12.5 1.0
CZ2 A:TRP254 4.7 16.3 1.0
OH A:TYR214 4.8 13.7 1.0
CD1 A:TRP254 4.9 15.7 1.0
CG A:TYR214 4.9 10.8 1.0
NE1 A:TRP254 5.0 16.2 1.0

Chlorine binding site 3 out of 3 in 7g2w

Go back to Chlorine Binding Sites List in 7g2w
Chlorine binding site 3 out of 3 in the Crystal Structure of Rat Autotaxin in Complex with 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]Benzenesulfonamide, I.E. Smiles C1(Ccc(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)S(=O) (=O)N with IC50=0.0150328 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 4-[3-[(2-Tert- Butyl-4-Chloro-5-Methylphenyl)Methoxy]-4,5,7,8-Tetrahydro-1H- Pyrazolo[3,4-D]Azepine-6-Carbonyl]Benzenesulfonamide, I.E. Smiles C1(Ccc(CC1)C(=O)N1CCC2=C(CC1)Nn=C2OCC1C(Cc(C(C1)C)Cl)C(C)(C)C)S(=O) (=O)N with IC50=0.0150328 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl907

b:24.7
occ:1.00
 O A:HOH1640 2.9 33.0 1.0
N A:ASN230 3.2 13.3 1.0
NH1 A:ARG391 3.4 14.9 1.0
CA A:GLY229 3.5 12.4 1.0
N A:SER231 3.8 14.1 1.0
NZ A:LYS208 3.8 26.0 0.5
C A:GLY229 3.8 13.7 1.0
O A:SER231 3.9 17.4 1.0
CD A:LYS208 3.9 18.3 0.5
CA A:ASN230 4.2 13.6 1.0
CG1 A:VAL385 4.2 18.3 1.0
CE A:LYS208 4.3 20.5 0.5
CB A:ASN230 4.4 15.3 1.0
CZ A:ARG391 4.4 14.5 1.0
CD1 A:LEU389 4.4 17.4 1.0
C A:ASN230 4.5 13.5 1.0
CB A:SER231 4.5 18.3 1.0
CD2 A:LEU389 4.6 24.4 1.0
NH2 A:ARG391 4.6 14.7 1.0
CA A:SER231 4.6 16.2 1.0
CG A:LEU389 4.7 16.0 1.0
C A:SER231 4.7 14.8 1.0
N A:GLY229 4.8 12.1 1.0
CG A:LYS208 4.9 16.0 0.5
O A:HOH1374 5.0 28.9 1.0
O A:VAL228 5.0 12.2 1.0
O A:GLY229 5.0 15.9 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 16:49:00 2025

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