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Chlorine in PDB 7g41: Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl 2-Acetyl-2,7-Diazaspiro[3.5]Nonane-7- Carboxylate, I.E. Smiles C1C(Cc(CC1CL)Coc(=O)N1CCC2(CC1)Cn(C2)C(=O) C)Cl with IC50=0.716927 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl 2-Acetyl-2,7-Diazaspiro[3.5]Nonane-7- Carboxylate, I.E. Smiles C1C(Cc(CC1CL)Coc(=O)N1CCC2(CC1)Cn(C2)C(=O) C)Cl with IC50=0.716927 Microm

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl 2-Acetyl-2,7-Diazaspiro[3.5]Nonane-7- Carboxylate, I.E. Smiles C1C(Cc(CC1CL)Coc(=O)N1CCC2(CC1)Cn(C2)C(=O) C)Cl with IC50=0.716927 Microm:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl 2-Acetyl-2,7-Diazaspiro[3.5]Nonane-7- Carboxylate, I.E. Smiles C1C(Cc(CC1CL)Coc(=O)N1CCC2(CC1)Cn(C2)C(=O) C)Cl with IC50=0.716927 Microm, PDB code: 7g41 was solved by M.Stihle, J.Benz, D.Hunziker, P.Mattei, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.15 / 2.11
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.299, 92.545, 120.117, 90, 90, 90
R / Rfree (%) 18.6 / 24.7

Other elements in 7g41:

The structure of Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl 2-Acetyl-2,7-Diazaspiro[3.5]Nonane-7- Carboxylate, I.E. Smiles C1C(Cc(CC1CL)Coc(=O)N1CCC2(CC1)Cn(C2)C(=O) C)Cl with IC50=0.716927 Microm also contains other interesting chemical elements:

Calcium (Ca) 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 (3,5- Dichlorophenyl)Methyl 2-Acetyl-2,7-Diazaspiro[3.5]Nonane-7- Carboxylate, I.E. Smiles C1C(Cc(CC1CL)Coc(=O)N1CCC2(CC1)Cn(C2)C(=O) C)Cl with IC50=0.716927 Microm (pdb code 7g41). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl 2-Acetyl-2,7-Diazaspiro[3.5]Nonane-7- Carboxylate, I.E. Smiles C1C(Cc(CC1CL)Coc(=O)N1CCC2(CC1)Cn(C2)C(=O) C)Cl with IC50=0.716927 Microm, PDB code: 7g41:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 7g41

Go back to Chlorine Binding Sites List in 7g41
Chlorine binding site 1 out of 5 in the Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl 2-Acetyl-2,7-Diazaspiro[3.5]Nonane-7- Carboxylate, I.E. Smiles C1C(Cc(CC1CL)Coc(=O)N1CCC2(CC1)Cn(C2)C(=O) C)Cl with IC50=0.716927 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 (3,5- Dichlorophenyl)Methyl 2-Acetyl-2,7-Diazaspiro[3.5]Nonane-7- Carboxylate, I.E. Smiles C1C(Cc(CC1CL)Coc(=O)N1CCC2(CC1)Cn(C2)C(=O) C)Cl with IC50=0.716927 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:39.3
occ:1.00
 CL8 A:Y7I901 0.0 39.3 1.0
C2 A:Y7I901 1.7 32.8 1.0
C1 A:Y7I901 2.7 34.0 1.0
C3 A:Y7I901 2.7 34.0 1.0
O A:LEU213 3.7 23.2 1.0
CH2 A:TRP260 3.8 34.5 1.0
C A:LEU213 3.9 22.2 1.0
CZ3 A:TRP260 3.9 34.1 1.0
CB A:ALA217 3.9 28.0 1.0
C6 A:Y7I901 3.9 38.5 1.0
CB A:LEU213 3.9 21.7 1.0
C4 A:Y7I901 4.0 37.7 1.0
CZ A:PHE274 4.0 69.9 0.5
CZ A:PHE274 4.1 81.5 0.5
CE1 A:PHE274 4.1 74.5 0.5
N A:TYR214 4.1 22.9 1.0
CD1 A:TYR214 4.2 21.9 1.0
CA A:TYR214 4.2 22.0 1.0
CE1 A:PHE274 4.3 81.5 0.5
C5 A:Y7I901 4.4 34.4 1.0
CA A:LEU213 4.5 25.3 1.0
CB A:TYR214 4.8 21.9 1.0
CE2 A:PHE274 4.8 65.1 0.5
CE2 A:PHE274 4.9 82.3 0.5
CG A:TYR214 5.0 23.2 1.0
CE1 A:TYR214 5.0 24.5 1.0
CD2 A:PHE273 5.0 29.9 1.0

Chlorine binding site 2 out of 5 in 7g41

Go back to Chlorine Binding Sites List in 7g41
Chlorine binding site 2 out of 5 in the Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl 2-Acetyl-2,7-Diazaspiro[3.5]Nonane-7- Carboxylate, I.E. Smiles C1C(Cc(CC1CL)Coc(=O)N1CCC2(CC1)Cn(C2)C(=O) C)Cl with IC50=0.716927 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 (3,5- Dichlorophenyl)Methyl 2-Acetyl-2,7-Diazaspiro[3.5]Nonane-7- Carboxylate, I.E. Smiles C1C(Cc(CC1CL)Coc(=O)N1CCC2(CC1)Cn(C2)C(=O) C)Cl with IC50=0.716927 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:55.0
occ:1.00
 CL7 A:Y7I901 0.0 55.0 1.0
C6 A:Y7I901 1.7 38.5 1.0
C1 A:Y7I901 2.6 34.0 1.0
C5 A:Y7I901 2.7 34.4 1.0
CG2 A:ILE167 3.8 25.3 1.0
C2 A:Y7I901 3.9 32.8 1.0
C4 A:Y7I901 4.0 37.7 1.0
CB A:LEU216 4.0 23.0 1.0
CD1 A:LEU216 4.2 32.6 1.0
C3 A:Y7I901 4.4 34.0 1.0
CB A:SER169 4.5 33.0 1.0
O A:LEU213 4.5 23.2 1.0
CG A:LEU216 4.7 28.0 1.0
OG A:SER169 4.7 40.3 1.0
CE2 A:PHE273 4.7 33.4 1.0
CD2 A:PHE273 4.7 29.9 1.0
CD2 A:LEU213 4.8 21.8 1.0
CD1 A:ILE167 4.9 30.3 1.0
CB A:ILE167 4.9 24.5 1.0

Chlorine binding site 3 out of 5 in 7g41

Go back to Chlorine Binding Sites List in 7g41
Chlorine binding site 3 out of 5 in the Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl 2-Acetyl-2,7-Diazaspiro[3.5]Nonane-7- Carboxylate, I.E. Smiles C1C(Cc(CC1CL)Coc(=O)N1CCC2(CC1)Cn(C2)C(=O) C)Cl with IC50=0.716927 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 (3,5- Dichlorophenyl)Methyl 2-Acetyl-2,7-Diazaspiro[3.5]Nonane-7- Carboxylate, I.E. Smiles C1C(Cc(CC1CL)Coc(=O)N1CCC2(CC1)Cn(C2)C(=O) C)Cl with IC50=0.716927 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl905

b:65.0
occ:1.00
 O A:HOH1282 2.9 39.4 1.0
NH1 A:ARG746 3.2 25.4 0.5
N A:GLU749 3.7 33.6 1.0
NH2 A:ARG746 3.7 30.2 0.5
CA A:THR748 3.8 27.7 1.0
CZ A:ARG746 3.9 30.5 0.5
CE1 A:PHE625 4.1 27.0 1.0
NH1 A:ARG746 4.2 21.0 0.5
CB A:THR748 4.3 29.2 1.0
C A:THR748 4.3 30.6 1.0
CB A:GLU749 4.4 59.9 1.0
CZ A:PHE625 4.5 30.8 1.0
CG2 A:THR748 4.5 31.2 1.0
CA A:GLU749 4.7 40.6 1.0
O A:ASP747 4.7 26.1 1.0
CE2 A:TYR605 4.7 26.1 1.0
CD2 A:TYR605 5.0 25.4 1.0

Chlorine binding site 4 out of 5 in 7g41

Go back to Chlorine Binding Sites List in 7g41
Chlorine binding site 4 out of 5 in the Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl 2-Acetyl-2,7-Diazaspiro[3.5]Nonane-7- Carboxylate, I.E. Smiles C1C(Cc(CC1CL)Coc(=O)N1CCC2(CC1)Cn(C2)C(=O) C)Cl with IC50=0.716927 Microm


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl 2-Acetyl-2,7-Diazaspiro[3.5]Nonane-7- Carboxylate, I.E. Smiles C1C(Cc(CC1CL)Coc(=O)N1CCC2(CC1)Cn(C2)C(=O) C)Cl with IC50=0.716927 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl906

b:57.5
occ:1.00
 N A:ASN230 3.3 67.7 1.0
NH1 A:ARG391 3.3 45.4 1.0
NZ A:LYS208 3.6 60.8 1.0
CB A:ASN230 3.8 78.2 1.0
O A:HOH1087 3.9 48.8 1.0
CA A:GLY229 4.0 45.2 1.0
N A:SER231 4.0 59.4 1.0
CA A:ASN230 4.0 77.9 1.0
CG1 A:VAL385 4.1 47.9 1.0
C A:GLY229 4.1 55.3 1.0
CD1 A:LEU389 4.1 45.7 1.0
O A:SER231 4.3 57.9 1.0
CD2 A:LEU389 4.3 47.8 1.0
CZ A:ARG391 4.5 44.7 1.0
CG A:LEU389 4.5 44.5 1.0
OG A:SER231 4.5 54.3 1.0
CG A:LYS208 4.6 32.1 1.0
C A:ASN230 4.6 70.7 1.0
NH2 A:ARG391 4.8 45.1 1.0
CE A:LYS208 5.0 44.6 1.0

Chlorine binding site 5 out of 5 in 7g41

Go back to Chlorine Binding Sites List in 7g41
Chlorine binding site 5 out of 5 in the Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl 2-Acetyl-2,7-Diazaspiro[3.5]Nonane-7- Carboxylate, I.E. Smiles C1C(Cc(CC1CL)Coc(=O)N1CCC2(CC1)Cn(C2)C(=O) C)Cl with IC50=0.716927 Microm


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl 2-Acetyl-2,7-Diazaspiro[3.5]Nonane-7- Carboxylate, I.E. Smiles C1C(Cc(CC1CL)Coc(=O)N1CCC2(CC1)Cn(C2)C(=O) C)Cl with IC50=0.716927 Microm within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl907

b:67.4
occ:1.00
 NH2 A:ARG710 2.9 37.8 1.0
O A:HOH1335 3.0 42.5 1.0
ND2 A:ASN801 3.0 34.7 1.0
O A:HOH1403 3.1 49.8 1.0
CD A:ARG710 3.6 37.9 1.0
CG A:ASN801 4.0 33.3 1.0
CZ A:ARG710 4.0 44.0 1.0
CB A:ASN801 4.1 26.4 1.0
CB A:ALA707 4.1 29.9 1.0
CA A:ALA707 4.2 28.8 1.0
NE A:ARG710 4.3 42.6 1.0
N A:ASN801 4.5 35.3 1.0
O A:ALA707 4.7 28.0 1.0
CG A:ARG710 4.9 34.5 1.0
O A:HOH1400 4.9 45.7 1.0
CA A:ASN801 4.9 31.2 1.0
C A:ALA707 5.0 28.5 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 16:54:58 2025

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