Chlorine in PDB 7mlt: Crystal Structure of Ricin A Chain in Complex with 5-(2-Ethylphenyl) Thiophene-2-Carboxylic Acid

All present enzymatic activity of Crystal Structure of Ricin A Chain in Complex with 5-(2-Ethylphenyl) Thiophene-2-Carboxylic Acid:
3.2.2.22;

The structure of Crystal Structure of Ricin A Chain in Complex with 5-(2-Ethylphenyl) Thiophene-2-Carboxylic Acid, PDB code: 7mlt was solved by R.K.Harijan, X.P.Li, B.Cao, D.Augeri, J.B.Bonanno, S.C.Almo, N.E.Tumer, V.L.Schramm, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	84.45 / 1.80
Space group	P 63 2 2
Cell size a, b, c (Å), α, β, γ (°)	168.618, 168.618, 54.949, 90, 90, 120
R / Rfree (%)	17.7 / 20.3

The binding sites of Chlorine atom in the Crystal Structure of Ricin A Chain in Complex with 5-(2-Ethylphenyl) Thiophene-2-Carboxylic Acid (pdb code 7mlt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Ricin A Chain in Complex with 5-(2-Ethylphenyl) Thiophene-2-Carboxylic Acid, PDB code: 7mlt:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Ricin A Chain in Complex with 5-(2-Ethylphenyl) Thiophene-2-Carboxylic Acid


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 Ricin A Chain in Complex with 5-(2-Ethylphenyl) Thiophene-2-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:37.5 occ:1.00 O A:HOH646 2.9 47.8 1.0 OD1 A:ASN136 2.9 34.3 1.0 N A:LEU133 3.1 24.9 1.0 OD1 A:ASN132 3.6 41.5 1.0 CA A:ASN132 3.6 25.5 1.0 CG A:ASN136 3.7 30.4 1.0 CB A:ASN136 3.8 29.2 1.0 C A:ASN132 3.9 24.5 1.0 CB A:LEU133 3.9 26.6 1.0 CG A:LEU133 4.0 28.0 1.0 CA A:LEU133 4.1 25.0 1.0 CB A:ASN132 4.2 28.5 1.0 CG A:ASN132 4.3 33.3 1.0 CD1 A:LEU133 4.4 30.0 1.0 O A:LEU133 4.5 21.7 1.0 O A:GLY131 4.6 24.4 1.0 N A:ASN132 4.7 24.1 1.0 C A:LEU133 4.9 23.2 1.0 ND2 A:ASN136 5.0 28.4 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Ricin A Chain in Complex with 5-(2-Ethylphenyl) Thiophene-2-Carboxylic Acid


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 Ricin A Chain in Complex with 5-(2-Ethylphenyl) Thiophene-2-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:88.5 occ:1.00 NE A:ARG234 4.0 43.5 1.0 NH2 A:ARG234 4.3 43.5 1.0 S03 A:ZJD322 4.3 46.3 1.0 O16 A:ZJD322 4.5 44.2 1.0 CZ A:ARG234 4.6 44.5 1.0 CD A:ARG234 5.0 42.3 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Ricin A Chain in Complex with 5-(2-Ethylphenyl) Thiophene-2-Carboxylic Acid


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 Ricin A Chain in Complex with 5-(2-Ethylphenyl) Thiophene-2-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:40.0 occ:1.00 O A:HOH455 3.1 30.0 1.0 O A:HOH474 3.1 38.6 1.0 O A:HOH625 3.1 40.7 1.0 NH2 A:ARG114 3.2 28.6 1.0 NE A:ARG114 3.3 28.0 1.0 CZ A:ARG114 3.7 27.5 1.0 CG2 A:THR105 4.1 30.0 1.0 CA A:THR105 4.1 27.7 1.0 CG1 A:ILE104 4.2 29.6 1.0 CE2 A:PHE92 4.2 23.4 1.0 N A:THR105 4.3 26.6 1.0 O A:ILE104 4.3 23.6 1.0 CD2 A:PHE92 4.3 22.0 1.0 C A:ILE104 4.4 26.9 1.0 CD1 A:ILE104 4.4 32.6 1.0 CD A:ARG114 4.5 27.5 1.0 O A:HOH522 4.6 31.6 1.0 O A:HOH639 4.6 45.4 1.0 CB A:THR105 4.6 30.0 1.0 OG1 A:THR116 4.7 26.6 1.0 O A:HOH616 4.7 49.6 1.0 O A:HOH634 4.8 41.0 1.0 CZ A:PHE92 4.8 23.5 1.0 CB A:ARG114 4.9 27.5 1.0 CB A:ILE104 5.0 30.7 1.0

X.P.Li, R.K.Harijan, B.Cao, J.N.Kahn, M.Pierce, A.M.Tsymbal, J.Y.Roberge, D.Augeri, N.E.Tumer. Synthesis and Structural Characterization of Ricin Inhibitors Targeting Ribosome Binding Using Fragment-Based Methods and Structure-Based Design. J.Med.Chem. V. 64 15334 2021.
ISSN: ISSN 0022-2623
PubMed: 34648707
DOI: 10.1021/ACS.JMEDCHEM.1C01370