Chlorine in PDB 1mx5: Crystal Structure of Human Liver Carboxylesterase in Complexed with Homatropine, A Cocaine Analogue

All present enzymatic activity of Crystal Structure of Human Liver Carboxylesterase in Complexed with Homatropine, A Cocaine Analogue:
3.1.1.1;

The structure of Crystal Structure of Human Liver Carboxylesterase in Complexed with Homatropine, A Cocaine Analogue, PDB code: 1mx5 was solved by S.Bencharit, C.L.Morton, Y.Xue, P.M.Potter, M.R.Redinbo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.96 / 2.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.400, 178.800, 199.600, 90.00, 90.20, 90.00
R / Rfree (%)	15.8 / 22.1

The binding sites of Chlorine atom in the Crystal Structure of Human Liver Carboxylesterase in Complexed with Homatropine, A Cocaine Analogue (pdb code 1mx5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Liver Carboxylesterase in Complexed with Homatropine, A Cocaine Analogue, PDB code: 1mx5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Liver Carboxylesterase in Complexed with Homatropine, A Cocaine Analogue


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 Human Liver Carboxylesterase in Complexed with Homatropine, A Cocaine Analogue within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl11 b:41.9 occ:1.00 OG A:SER1221 2.7 16.9 1.0 N A:GLY1143 2.7 16.5 1.0 N A:ALA1222 2.8 19.7 1.0 CB A:SER1221 2.9 18.1 1.0 N A:GLY1142 3.1 14.8 1.0 CB A:ALA1222 3.3 17.7 1.0 CA A:GLY1143 3.4 17.6 1.0 N8 A:HTQ111 3.5 98.6 1.0 O10 A:HTQ111 3.5 98.2 1.0 CA A:ALA1222 3.6 18.7 1.0 C A:GLY1142 3.7 16.8 1.0 C A:SER1221 3.7 19.4 1.0 C11 A:HTQ111 3.8 99.8 1.0 CA A:GLY1142 3.8 14.4 1.0 CA A:SER1221 3.9 19.2 1.0 C9 A:HTQ111 4.0 98.7 1.0 C4 A:HTQ111 4.0 98.5 1.0 C13 A:HTQ111 4.0 0.9 0.5 C3 A:HTQ111 4.0 98.1 1.0 C5 A:HTQ111 4.1 98.8 1.0 C A:GLY1141 4.1 15.3 1.0 C2 A:HTQ111 4.1 98.9 1.0 CA A:GLY1141 4.1 15.7 1.0 O12 A:HTQ111 4.4 1.0 1.0 C1 A:HTQ111 4.4 99.1 1.0 C A:GLY1143 4.6 19.2 1.0 O20 A:HTQ111 4.7 0.9 0.5 O A:GLU1220 4.8 19.6 1.0 O A:GLY1142 4.8 17.6 1.0 O A:SER1221 4.8 19.1 1.0 C A:ALA1222 4.9 17.8 1.0 N A:LEU1144 4.9 19.7 1.0 NE2 A:HIS1468 4.9 28.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Liver Carboxylesterase in Complexed with Homatropine, A Cocaine Analogue


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 Human Liver Carboxylesterase in Complexed with Homatropine, A Cocaine Analogue within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl15 b:49.9 occ:1.00 CB E:SER5221 2.5 17.0 1.0 N E:ALA5222 2.8 13.7 1.0 OG E:SER5221 3.0 23.4 1.0 O12 E:HTQ515 3.1 98.8 1.0 N E:GLY5143 3.2 19.7 1.0 N E:GLY5142 3.2 17.6 1.0 CB E:ALA5222 3.5 10.6 1.0 N8 E:HTQ515 3.5 0.9 1.0 CA E:SER5221 3.6 16.2 1.0 C E:SER5221 3.7 15.7 1.0 CA E:ALA5222 3.7 11.2 1.0 C11 E:HTQ515 3.8 99.9 1.0 C4 E:HTQ515 3.8 0.8 1.0 CA E:GLY5143 3.9 18.6 1.0 C9 E:HTQ515 3.9 0.8 1.0 C5 E:HTQ515 3.9 0.4 1.0 CA E:GLY5142 4.0 18.0 1.0 C E:GLY5142 4.1 19.3 1.0 CA E:GLY5141 4.1 16.9 1.0 C E:GLY5141 4.1 17.3 1.0 O10 E:HTQ515 4.4 0.4 1.0 C3 E:HTQ515 4.5 0.3 1.0 O E:GLU5220 4.6 17.6 1.0 C2 E:HTQ515 4.6 0.8 1.0 C1 E:HTQ515 4.7 0.1 1.0 C13 E:HTQ515 4.8 0.9 0.5 N E:SER5221 4.8 16.7 1.0 O E:SER5221 4.9 16.9 1.0 NE2 E:HIS5468 4.9 17.9 1.0 OE2 E:GLU5220 4.9 24.7 1.0 C E:ALA5222 4.9 12.1 1.0 N E:GLY5223 4.9 11.3 1.0

S.Bencharit, C.L.Morton, Y.Xue, P.M.Potter, M.R.Redinbo. Structural Basis of Heroin and Cocaine Metabolism By A Promiscuous Human Drug-Processing Enzyme Nat.Struct.Biol. V. 10 349 2003.
ISSN: ISSN 1072-8368
PubMed: 12679808
DOI: 10.1038/NSB919