Chlorine in PDB 7g7c: Crystal Structure of Rat Autotaxin in Complex with 4-[3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- Fluorobenzoyl]-1-Methylpiperazin-2-One, I.E. Smiles C1(Cc(C2CC(Cl) C(C)CC2OCC2=Nnc(=O)N2C)C(F)CC1)C(=O)N1CCN(C(=O)C1)C with IC50=0.0470407 Microm

Enzymatic activity of Crystal Structure of Rat Autotaxin in Complex with 4-[3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- Fluorobenzoyl]-1-Methylpiperazin-2-One, I.E. Smiles C1(Cc(C2CC(Cl) C(C)CC2OCC2=Nnc(=O)N2C)C(F)CC1)C(=O)N1CCN(C(=O)C1)C with IC50=0.0470407 Microm

Protein crystallography data

Other elements in 7g7c:

Chlorine Binding Sites:

Chlorine binding site 1 out of 2 in 7g7c

Chlorine Binding Sites List in 7g7c

Chlorine binding site 1 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 4-[3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- Fluorobenzoyl]-1-Methylpiperazin-2-One, I.E. Smiles C1(Cc(C2CC(Cl) C(C)CC2OCC2=Nnc(=O)N2C)C(F)CC1)C(=O)N1CCN(C(=O)C1)C with IC50=0.0470407 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-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- Fluorobenzoyl]-1-Methylpiperazin-2-One, I.E. Smiles C1(Cc(C2CC(Cl) C(C)CC2OCC2=Nnc(=O)N2C)C(F)CC1)C(=O)N1CCN(C(=O)C1)C with IC50=0.0470407 Microm within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl901 b:24.8 occ:1.00 CL7 A:Y1K901 0.0 24.8 1.0 C6 A:Y1K901 1.7 21.9 1.0 C5 A:Y1K901 2.7 21.6 1.0 C8 A:Y1K901 2.7 21.4 1.0 C9 A:Y1K901 3.1 22.0 1.0 O A:LEU213 3.5 18.6 1.0 CB A:ALA217 3.7 18.2 1.0 N A:ALA217 3.8 18.2 1.0 CD2 A:PHE273 3.8 24.7 1.0 CA A:ALA217 3.8 18.8 1.0 C4 A:Y1K901 4.0 21.7 1.0 C10 A:Y1K901 4.0 22.2 1.0 CG A:LEU216 4.0 19.9 0.5 CE2 A:PHE273 4.1 25.7 1.0 CB A:LEU216 4.2 18.6 0.5 CB A:LEU216 4.2 18.1 0.5 CD2 A:LEU216 4.2 20.4 0.5 C A:LEU216 4.3 19.7 1.0 C11 A:Y1K901 4.5 21.5 1.0 CZ3 A:TRP260 4.5 23.8 1.0 C A:LEU213 4.5 19.2 1.0 CA A:LEU216 4.9 17.7 0.5 CA A:LEU216 4.9 17.6 0.5 O A:LEU216 4.9 19.5 1.0 CA A:LEU213 5.0 18.6 1.0

Chlorine binding site 2 out of 2 in 7g7c

Chlorine Binding Sites List in 7g7c

Chlorine binding site 2 out of 2 in the Crystal Structure of Rat Autotaxin in Complex with 4-[3-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- Fluorobenzoyl]-1-Methylpiperazin-2-One, I.E. Smiles C1(Cc(C2CC(Cl) C(C)CC2OCC2=Nnc(=O)N2C)C(F)CC1)C(=O)N1CCN(C(=O)C1)C with IC50=0.0470407 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-[5-Chloro-4- Methyl-2-[(4-Methyl-5-Oxo-1H-1,2,4-Triazol-3-Yl)Methoxy]Phenyl]-4- Fluorobenzoyl]-1-Methylpiperazin-2-One, I.E. Smiles C1(Cc(C2CC(Cl) C(C)CC2OCC2=Nnc(=O)N2C)C(F)CC1)C(=O)N1CCN(C(=O)C1)C with IC50=0.0470407 Microm within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl902 b:46.2 occ:1.00 N A:ASN230 3.3 33.2 1.0 OD1 A:ASN230 3.4 33.1 0.3 NH1 A:ARG391 3.5 29.7 1.0 CA A:GLY229 3.6 26.8 1.0 N A:SER231 3.8 33.3 1.0 C A:GLY229 3.9 32.7 1.0 CG A:ASN230 4.1 33.8 0.3 O A:SER231 4.1 33.2 1.0 CG1 A:VAL385 4.2 29.8 1.0 CA A:ASN230 4.2 36.6 0.7 CA A:ASN230 4.3 35.2 0.3 CD2 A:LEU389 4.4 35.0 1.0 CB A:ASN230 4.4 34.6 0.7 CE A:LYS208 4.4 34.7 1.0 CB A:SER231 4.5 38.5 1.0 CD1 A:LEU389 4.5 30.9 1.0 C A:ASN230 4.5 36.6 1.0 CZ A:ARG391 4.6 29.6 1.0 CA A:SER231 4.7 34.0 1.0 CG A:LEU389 4.7 28.9 1.0 CG A:LYS208 4.7 27.2 1.0 CB A:ASN230 4.7 33.9 0.3 ND2 A:ASN230 4.8 33.0 0.3 NH2 A:ARG391 4.8 28.5 1.0 O A:HOH1258 4.8 48.9 1.0 C A:SER231 4.9 32.2 1.0 N A:GLY229 4.9 23.4 1.0

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