Chlorine in PDB 7g68: Crystal Structure of Rat Autotaxin in Complex with 2-[6-Chloro-3-[4- (2-Methoxyphenyl)Piperidine-1-Carbonyl]-5-Methylindol-1-Yl]-N,N- Dimethylacetamide, I.E. Smiles C1(=Cn(C2C1CC(C(C2)Cl)C)Cc(=O)N(C)C) C(=O)N1CC[C@@H](C2C(Oc)CCCC2)CC1 with IC50=1.09041 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-[6-Chloro-3-[4- (2-Methoxyphenyl)Piperidine-1-Carbonyl]-5-Methylindol-1-Yl]-N,N- Dimethylacetamide, I.E. Smiles C1(=Cn(C2C1CC(C(C2)Cl)C)Cc(=O)N(C)C) C(=O)N1CC[C@@H](C2C(Oc)CCCC2)CC1 with IC50=1.09041 Microm

Protein crystallography data

Other elements in 7g68:

Chlorine Binding Sites:

Chlorine binding site 1 out of 2 in 7g68

Chlorine Binding Sites List in 7g68

Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 2-[6-Chloro-3-[4- (2-Methoxyphenyl)Piperidine-1-Carbonyl]-5-Methylindol-1-Yl]-N,N- Dimethylacetamide, I.E. Smiles C1(=Cn(C2C1CC(C(C2)Cl)C)Cc(=O)N(C)C) C(=O)N1CC[C@@H](C2C(Oc)CCCC2)CC1 with IC50=1.09041 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 2-[6-Chloro-3-[4- (2-Methoxyphenyl)Piperidine-1-Carbonyl]-5-Methylindol-1-Yl]-N,N- Dimethylacetamide, I.E. Smiles C1(=Cn(C2C1CC(C(C2)Cl)C)Cc(=O)N(C)C) C(=O)N1CC[C@@H](C2C(Oc)CCCC2)CC1 with IC50=1.09041 Microm within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl901 b:37.1 occ:1.00 CL24 A:XKX901 0.0 37.1 1.0 C12 A:XKX901 1.8 32.3 1.0 C8 A:XKX901 2.6 34.9 1.0 C13 A:XKX901 2.8 31.2 1.0 C27 A:XKX901 3.0 29.2 1.0 CD2 A:PHE210 3.5 45.4 1.0 O A:PHE210 3.6 27.7 1.0 CH2 A:TRP254 3.6 36.3 1.0 CG A:PHE210 3.6 38.8 1.0 CZ3 A:TRP254 3.7 35.0 1.0 CA A:PHE210 3.7 29.4 1.0 CB A:PHE210 3.8 34.3 1.0 C6 A:XKX901 3.9 34.2 1.0 CE2 A:PHE210 4.1 43.4 1.0 C10 A:XKX901 4.1 29.7 1.0 C A:PHE210 4.1 27.4 1.0 CD1 A:PHE210 4.3 39.0 1.0 N A:TYR214 4.3 21.4 1.0 CB A:LEU213 4.3 22.0 1.0 CB A:TYR214 4.4 24.7 1.0 C3 A:XKX901 4.5 31.7 1.0 CZ A:PHE210 4.7 41.7 1.0 CE1 A:PHE210 4.8 40.4 1.0 CA A:TYR214 4.9 23.6 1.0 CZ2 A:TRP254 4.9 38.0 1.0 N A:PHE210 4.9 30.0 1.0 CD1 A:LEU213 4.9 24.9 1.0 C A:LEU213 4.9 23.0 1.0

Chlorine binding site 2 out of 2 in 7g68

Chlorine Binding Sites List in 7g68

Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 2-[6-Chloro-3-[4- (2-Methoxyphenyl)Piperidine-1-Carbonyl]-5-Methylindol-1-Yl]-N,N- Dimethylacetamide, I.E. Smiles C1(=Cn(C2C1CC(C(C2)Cl)C)Cc(=O)N(C)C) C(=O)N1CC[C@@H](C2C(Oc)CCCC2)CC1 with IC50=1.09041 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 2-[6-Chloro-3-[4- (2-Methoxyphenyl)Piperidine-1-Carbonyl]-5-Methylindol-1-Yl]-N,N- Dimethylacetamide, I.E. Smiles C1(=Cn(C2C1CC(C(C2)Cl)C)Cc(=O)N(C)C) C(=O)N1CC[C@@H](C2C(Oc)CCCC2)CC1 with IC50=1.09041 Microm within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl902 b:49.4 occ:1.00 N A:ASN230 3.2 38.7 1.0 NH1 A:ARG391 3.5 41.3 1.0 CA A:GLY229 3.7 32.0 1.0 O A:HOH1090 3.7 51.9 1.0 N A:SER231 3.8 42.0 1.0 C A:GLY229 3.9 36.6 1.0 CE A:LYS208 4.0 36.8 1.0 CA A:ASN230 4.1 43.3 1.0 OG A:SER231 4.2 37.9 0.5 CG A:LYS208 4.2 27.9 1.0 CG1 A:VAL385 4.3 39.1 1.0 CB A:ASN230 4.3 41.1 1.0 O A:SER231 4.4 43.7 1.0 CD1 A:LEU389 4.4 37.4 1.0 C A:ASN230 4.5 45.9 1.0 CZ A:ARG391 4.6 41.2 1.0 CD A:LYS208 4.7 30.7 1.0 CG A:LEU389 4.8 38.1 1.0 CD2 A:LEU389 4.8 37.7 1.0 CA A:SER231 4.8 42.6 0.5 CA A:SER231 4.8 41.9 0.5 NH2 A:ARG391 4.9 42.0 1.0 CB A:SER231 5.0 41.9 0.5

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