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Chlorine in PDB 7g5o: Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2,3,3A,4,6,6A-Hexahydro-1H- Pyrrolo[3,4-C]Pyrrole-5-Carboxylate

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2,3,3A,4,6,6A-Hexahydro-1H- Pyrrolo[3,4-C]Pyrrole-5-Carboxylate

All present enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2,3,3A,4,6,6A-Hexahydro-1H- Pyrrolo[3,4-C]Pyrrole-5-Carboxylate:
3.1.4.39;

Protein crystallography data

The structure of Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2,3,3A,4,6,6A-Hexahydro-1H- Pyrrolo[3,4-C]Pyrrole-5-Carboxylate, PDB code: 7g5o 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) 41.96 / 1.74
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.921, 92.091, 120.701, 90, 90, 90
R / Rfree (%) 17.5 / 21.3

Other elements in 7g5o:

The structure of Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2,3,3A,4,6,6A-Hexahydro-1H- Pyrrolo[3,4-C]Pyrrole-5-Carboxylate also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Calcium (Ca) 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 Rac-(3AR,6AS)-2,3,3A,4,6,6A-Hexahydro-1H- Pyrrolo[3,4-C]Pyrrole-5-Carboxylate (pdb code 7g5o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2,3,3A,4,6,6A-Hexahydro-1H- Pyrrolo[3,4-C]Pyrrole-5-Carboxylate, PDB code: 7g5o:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 7g5o

Go back to Chlorine Binding Sites List in 7g5o
Chlorine binding site 1 out of 6 in the Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2,3,3A,4,6,6A-Hexahydro-1H- Pyrrolo[3,4-C]Pyrrole-5-Carboxylate


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 Rac-(3AR,6AS)-2,3,3A,4,6,6A-Hexahydro-1H- Pyrrolo[3,4-C]Pyrrole-5-Carboxylate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:54.5
occ:1.00
 CL21 A:XWR901 0.0 54.5 1.0
C19 A:XWR901 1.7 37.6 1.0
C18 A:XWR901 2.5 28.8 1.0
C20 A:XWR901 2.7 30.3 1.0
C17 A:XWR901 3.8 29.6 1.0
CG2 A:ILE167 3.8 22.2 1.0
C15 A:XWR901 3.9 37.7 1.0
CD1 A:LEU216 4.2 29.4 1.0
CB A:LEU216 4.2 19.7 1.0
CB A:SER169 4.3 26.7 1.0
C16 A:XWR901 4.3 28.8 1.0
OG A:SER169 4.5 32.8 1.0
O A:LEU213 4.7 18.5 1.0
CD2 A:LEU213 4.7 19.4 1.0
CD2 A:PHE273 4.7 24.3 1.0
CE2 A:PHE273 4.8 25.0 1.0
CB A:ILE167 4.8 20.5 1.0
CG A:LEU216 4.8 22.8 1.0
CD1 A:ILE167 4.8 26.9 1.0

Chlorine binding site 2 out of 6 in 7g5o

Go back to Chlorine Binding Sites List in 7g5o
Chlorine binding site 2 out of 6 in the Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2,3,3A,4,6,6A-Hexahydro-1H- Pyrrolo[3,4-C]Pyrrole-5-Carboxylate


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 Rac-(3AR,6AS)-2,3,3A,4,6,6A-Hexahydro-1H- Pyrrolo[3,4-C]Pyrrole-5-Carboxylate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:36.0
occ:1.00
 CL22 A:XWR901 0.0 36.0 1.0
C17 A:XWR901 1.8 29.6 1.0
C18 A:XWR901 2.7 28.8 1.0
C16 A:XWR901 2.7 28.8 1.0
O A:LEU213 3.6 18.5 1.0
CH2 A:TRP260 3.8 21.5 1.0
CZ A:PHE274 3.8 55.2 1.0
C A:LEU213 3.9 16.0 1.0
CB A:ALA217 3.9 20.7 1.0
CZ3 A:TRP260 3.9 23.6 1.0
C19 A:XWR901 4.0 37.6 1.0
CE1 A:PHE274 4.0 53.7 1.0
C15 A:XWR901 4.0 37.7 1.0
CB A:LEU213 4.1 16.8 1.0
N A:TYR214 4.1 15.3 1.0
CA A:TYR214 4.2 16.3 1.0
CD1 A:TYR214 4.2 18.5 1.0
CA A:LEU213 4.6 14.7 1.0
C20 A:XWR901 4.6 30.3 1.0
CE2 A:PHE274 4.7 57.5 1.0
CB A:TYR214 4.8 17.7 1.0
CG A:TYR214 5.0 17.0 1.0

Chlorine binding site 3 out of 6 in 7g5o

Go back to Chlorine Binding Sites List in 7g5o
Chlorine binding site 3 out of 6 in the Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2,3,3A,4,6,6A-Hexahydro-1H- Pyrrolo[3,4-C]Pyrrole-5-Carboxylate


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 Rac-(3AR,6AS)-2,3,3A,4,6,6A-Hexahydro-1H- Pyrrolo[3,4-C]Pyrrole-5-Carboxylate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl904

b:30.2
occ:1.00
 O A:HOH1198 3.1 32.9 1.0
NH1 A:ARG746 3.1 24.2 1.0
NH2 A:ARG746 3.4 25.0 1.0
N A:GLU749 3.7 24.2 1.0
CZ A:ARG746 3.7 26.4 1.0
CA A:THR748 3.9 19.7 1.0
CE1 A:PHE625 3.9 26.1 1.0
CZ A:PHE625 4.2 25.0 1.0
C A:THR748 4.2 22.8 1.0
CB A:THR748 4.2 25.2 1.0
CB A:GLU749 4.4 39.3 1.0
CE2 A:TYR605 4.4 19.7 1.0
CG2 A:THR748 4.4 26.0 1.0
CA A:GLU749 4.7 31.3 1.0
CD2 A:TYR605 4.7 19.4 1.0
O A:ASP747 4.7 18.7 1.0
O A:HOH1503 4.8 42.9 1.0
O A:HOH1535 4.9 36.1 1.0

Chlorine binding site 4 out of 6 in 7g5o

Go back to Chlorine Binding Sites List in 7g5o
Chlorine binding site 4 out of 6 in the Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2,3,3A,4,6,6A-Hexahydro-1H- Pyrrolo[3,4-C]Pyrrole-5-Carboxylate


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 Rac-(3AR,6AS)-2,3,3A,4,6,6A-Hexahydro-1H- Pyrrolo[3,4-C]Pyrrole-5-Carboxylate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl905

b:44.8
occ:1.00
 N A:ASN230 3.3 41.1 1.0
ND2 A:ASN230 3.3 47.0 0.5
NH1 A:ARG391 3.3 35.1 1.0
NZ A:LYS208 3.4 50.6 1.0
CA A:GLY229 3.6 30.7 1.0
C A:GLY229 3.9 35.4 1.0
CD1 A:LEU389 4.1 35.0 1.0
N A:SER231 4.1 44.5 1.0
CG1 A:VAL385 4.2 31.2 1.0
CG A:ASN230 4.3 41.6 0.5
CA A:ASN230 4.3 49.6 0.5
CG A:LYS208 4.4 22.6 1.0
CA A:ASN230 4.4 48.2 0.5
CE A:LYS208 4.5 37.4 1.0
CG A:LEU389 4.5 27.9 1.0
CD2 A:LEU389 4.5 36.5 1.0
CZ A:ARG391 4.5 34.0 1.0
CB A:ASN230 4.6 43.9 0.5
O A:SER231 4.6 38.5 1.0
CD A:LYS208 4.7 26.2 1.0
C A:ASN230 4.8 50.1 1.0
CB A:ASN230 4.9 40.4 0.5
NH2 A:ARG391 4.9 35.8 1.0
N A:GLY229 5.0 20.1 1.0
O A:HOH1219 5.0 42.1 1.0

Chlorine binding site 5 out of 6 in 7g5o

Go back to Chlorine Binding Sites List in 7g5o
Chlorine binding site 5 out of 6 in the Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2,3,3A,4,6,6A-Hexahydro-1H- Pyrrolo[3,4-C]Pyrrole-5-Carboxylate


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 Rac-(3AR,6AS)-2,3,3A,4,6,6A-Hexahydro-1H- Pyrrolo[3,4-C]Pyrrole-5-Carboxylate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl906

b:47.9
occ:1.00
 O A:HOH1080 3.0 35.6 1.0
O A:HOH1425 3.0 25.2 1.0
NH2 A:ARG174 3.1 23.6 1.0
OG A:SER176 3.9 20.9 1.0
CG2 A:ILE862 4.0 87.4 1.0
CZ A:ARG174 4.1 22.3 1.0
CB A:ASN481 4.1 25.6 1.0
NE A:ARG174 4.1 18.9 1.0
CB A:SER176 4.1 22.0 1.0
CA A:ILE862 4.3 87.4 1.0
O A:ASN481 4.4 17.1 1.0
CD1 A:ILE862 4.4 64.5 1.0
C A:ILE862 4.5 87.0 1.0
C A:ASN481 4.5 18.3 1.0
CB A:ILE862 4.6 88.2 1.0
ND2 A:ASN481 4.8 38.0 1.0
CG A:ASN481 4.8 33.5 1.0
N A:SER482 4.8 18.0 1.0
O A:HOH1347 4.9 49.0 1.0
CA A:ASN481 5.0 20.2 1.0
CG1 A:ILE862 5.0 80.1 1.0

Chlorine binding site 6 out of 6 in 7g5o

Go back to Chlorine Binding Sites List in 7g5o
Chlorine binding site 6 out of 6 in the Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2,3,3A,4,6,6A-Hexahydro-1H- Pyrrolo[3,4-C]Pyrrole-5-Carboxylate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Rat Autotaxin in Complex with (3,5- Dichlorophenyl)Methyl Rac-(3AR,6AS)-2,3,3A,4,6,6A-Hexahydro-1H- Pyrrolo[3,4-C]Pyrrole-5-Carboxylate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl907

b:42.6
occ:1.00
 O A:HOH1305 3.0 32.5 1.0
ND2 A:ASN801 3.0 21.8 1.0
NH2 A:ARG710 3.1 27.9 1.0
O A:HOH1490 3.3 39.8 1.0
CD A:ARG710 3.6 26.3 1.0
CB A:ALA707 4.0 21.6 1.0
CG A:ASN801 4.0 24.3 1.0
CB A:ASN801 4.0 20.9 1.0
CA A:ALA707 4.1 20.8 1.0
CZ A:ARG710 4.1 28.3 1.0
N A:ASN801 4.3 20.8 1.0
NE A:ARG710 4.3 32.0 1.0
O A:ALA707 4.6 19.4 1.0
CG A:ARG710 4.8 26.3 1.0
CA A:ASN801 4.8 22.0 1.0
C A:ALA707 4.9 19.2 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 17:01:13 2025

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