Chlorine in PDB 7g78: Crystal Structure of Rat Autotaxin in Complex with 2-[6-(1- Acetylpiperidin-4-Yl)-4-Oxoquinazolin-3-Yl]-N-[[4-Chloro-3- (Trifluoromethoxy)Phenyl]Methyl]-N-Methylacetamide, I.E. Smiles C1(CCC2C(C1)C(=O)N(C=N2)Cc(=O)N(C)CC1CC(C(CC1)Cl)Oc(F)(F)F) C1CCN(CC1)C(=O)C with IC50=0.0156427 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 2-[6-(1- Acetylpiperidin-4-Yl)-4-Oxoquinazolin-3-Yl]-N-[[4-Chloro-3- (Trifluoromethoxy)Phenyl]Methyl]-N-Methylacetamide, I.E. Smiles C1(CCC2C(C1)C(=O)N(C=N2)Cc(=O)N(C)CC1CC(C(CC1)Cl)Oc(F)(F)F) C1CCN(CC1)C(=O)C with IC50=0.0156427 Microm

Protein crystallography data

Other elements in 7g78:

Chlorine Binding Sites:

Chlorine binding site 1 out of 2 in 7g78

Chlorine Binding Sites List in 7g78

Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 2-[6-(1- Acetylpiperidin-4-Yl)-4-Oxoquinazolin-3-Yl]-N-[[4-Chloro-3- (Trifluoromethoxy)Phenyl]Methyl]-N-Methylacetamide, I.E. Smiles C1(CCC2C(C1)C(=O)N(C=N2)Cc(=O)N(C)CC1CC(C(CC1)Cl)Oc(F)(F)F) C1CCN(CC1)C(=O)C with IC50=0.0156427 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-(1- Acetylpiperidin-4-Yl)-4-Oxoquinazolin-3-Yl]-N-[[4-Chloro-3- (Trifluoromethoxy)Phenyl]Methyl]-N-Methylacetamide, I.E. Smiles C1(CCC2C(C1)C(=O)N(C=N2)Cc(=O)N(C)CC1CC(C(CC1)Cl)Oc(F)(F)F) C1CCN(CC1)C(=O)C with IC50=0.0156427 Microm within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl901 b:46.1 occ:1.00 CL30 A:XSF901 0.0 46.1 1.0 C27 A:XSF901 1.7 38.6 1.0 C28 A:XSF901 2.7 39.7 1.0 C26 A:XSF901 2.7 41.5 1.0 O31 A:XSF901 3.0 47.6 1.0 F36 A:XSF901 3.3 52.0 1.0 O A:LEU213 3.4 23.6 1.0 C35 A:XSF901 3.7 53.2 1.0 C A:LEU213 3.8 21.4 1.0 C29 A:XSF901 4.0 38.6 1.0 C25 A:XSF901 4.0 37.1 1.0 CB A:ALA217 4.0 18.9 1.0 CH2 A:TRP260 4.0 26.9 1.0 CB A:LEU213 4.1 21.3 1.0 N A:TYR214 4.1 22.1 1.0 CD1 A:TYR214 4.1 22.1 1.0 CZ3 A:TRP260 4.1 24.7 1.0 CA A:TYR214 4.1 22.8 1.0 C24 A:XSF901 4.5 38.5 1.0 CA A:LEU213 4.6 21.7 1.0 CE1 A:PHE274 4.6 32.2 1.0 CB A:TYR214 4.6 23.4 1.0 F38 A:XSF901 4.7 53.0 1.0 F37 A:XSF901 4.7 52.9 1.0 CZ A:PHE274 4.8 33.2 1.0 CG A:TYR214 4.9 22.2 1.0

Chlorine binding site 2 out of 2 in 7g78

Chlorine Binding Sites List in 7g78

Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 2-[6-(1- Acetylpiperidin-4-Yl)-4-Oxoquinazolin-3-Yl]-N-[[4-Chloro-3- (Trifluoromethoxy)Phenyl]Methyl]-N-Methylacetamide, I.E. Smiles C1(CCC2C(C1)C(=O)N(C=N2)Cc(=O)N(C)CC1CC(C(CC1)Cl)Oc(F)(F)F) C1CCN(CC1)C(=O)C with IC50=0.0156427 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-(1- Acetylpiperidin-4-Yl)-4-Oxoquinazolin-3-Yl]-N-[[4-Chloro-3- (Trifluoromethoxy)Phenyl]Methyl]-N-Methylacetamide, I.E. Smiles C1(CCC2C(C1)C(=O)N(C=N2)Cc(=O)N(C)CC1CC(C(CC1)Cl)Oc(F)(F)F) C1CCN(CC1)C(=O)C with IC50=0.0156427 Microm within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl902 b:52.7 occ:1.00 N A:ASN230 3.4 36.5 1.0 NH1 A:ARG391 3.8 34.9 1.0 OG A:SER231 3.8 41.3 0.3 CA A:GLY229 3.8 29.1 1.0 N A:SER231 3.9 43.0 0.7 N A:SER231 3.9 42.0 0.3 CD1 A:LEU389 3.9 35.5 0.5 CE A:LYS208 4.0 35.6 1.0 OG A:SER231 4.0 45.6 0.7 C A:GLY229 4.1 31.5 1.0 O A:SER231 4.2 42.6 0.3 O A:SER231 4.2 45.3 0.7 CA A:ASN230 4.3 41.9 1.0 CG1 A:VAL385 4.3 32.6 1.0 CG A:LYS208 4.3 29.2 1.0 CB A:ASN230 4.4 42.1 1.0 CD1 A:LEU389 4.4 28.7 0.5 CD2 A:LEU389 4.6 33.5 0.5 C A:ASN230 4.6 43.1 1.0 CD2 A:LEU389 4.7 28.8 0.5 CG A:LEU389 4.7 33.7 0.5 CD A:LYS208 4.7 30.4 1.0 CZ A:ARG391 4.8 35.7 1.0 NH2 A:ARG391 4.8 33.6 1.0 CA A:SER231 4.8 41.2 0.3 CG A:LEU389 4.8 29.5 0.5 CA A:SER231 4.8 42.4 0.7 CB A:SER231 4.9 41.5 0.3 C A:SER231 5.0 40.3 0.3 C A:SER231 5.0 40.5 0.7

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