Chlorine in PDB 4o36: Semisynthetic Rnase S1-15-H7/11-Q10

All present enzymatic activity of Semisynthetic Rnase S1-15-H7/11-Q10:
3.1.27.5;

The structure of Semisynthetic Rnase S1-15-H7/11-Q10, PDB code: 4o36 was solved by M.Genz, N.Strater, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.87 / 1.22
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	43.910, 43.910, 96.400, 90.00, 90.00, 120.00
R / Rfree (%)	18.4 / 22.6

The binding sites of Chlorine atom in the Semisynthetic Rnase S1-15-H7/11-Q10 (pdb code 4o36). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Semisynthetic Rnase S1-15-H7/11-Q10, PDB code: 4o36:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Semisynthetic Rnase S1-15-H7/11-Q10


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Semisynthetic Rnase S1-15-H7/11-Q10 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:20.9 occ:1.00 OG1 B:THR45 3.3 21.5 1.0 O B:HOH349 3.3 37.5 1.0 N B:THR45 3.3 13.7 1.0 CE1 A:HIS12 3.5 16.2 1.0 CA B:ASN44 3.7 16.1 1.0 CD2 B:PHE120 3.8 19.3 1.0 CB B:THR45 3.8 17.0 1.0 C B:ASN44 3.9 16.1 1.0 OD1 B:ASN44 4.0 22.1 1.0 ND1 A:HIS12 4.1 15.6 1.0 CA B:THR45 4.1 14.2 1.0 CB B:PHE120 4.2 17.8 1.0 CG B:PHE120 4.3 18.6 1.0 O B:PHE120 4.5 20.6 1.0 CG B:ASN44 4.5 16.9 1.0 NE2 A:HIS12 4.5 18.5 1.0 O B:VAL43 4.5 19.4 1.0 N B:ASN44 4.5 16.4 1.0 CE2 B:PHE120 4.6 18.4 1.0 CB B:ASN44 4.7 17.8 1.0 C B:VAL43 4.8 17.1 1.0 O B:THR45 4.8 15.7 1.0 C B:PHE120 5.0 18.7 1.0 O B:ASN44 5.0 19.7 1.0

Chlorine binding site 2 out of 5 in the Semisynthetic Rnase S1-15-H7/11-Q10


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Semisynthetic Rnase S1-15-H7/11-Q10 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:22.5 occ:0.90 O B:HOH326 2.9 37.0 0.5 N B:THR70 3.2 20.7 1.0 CB B:GLN69 3.6 18.9 1.0 O B:HOH352 3.7 36.1 1.0 OG1 B:THR70 3.7 30.7 1.0 CA B:GLN69 3.8 21.6 1.0 C B:GLN69 4.0 19.6 1.0 N B:ASN71 4.0 20.3 1.0 CA B:THR70 4.0 21.8 1.0 CG B:GLN69 4.1 23.4 1.0 C B:THR70 4.2 21.6 1.0 OD1 B:ASN71 4.4 21.1 1.0 CB B:THR70 4.4 22.1 1.0 OE1 B:GLN69 4.6 27.5 1.0 CD B:GLN69 4.6 20.8 1.0 CB B:ASN71 4.6 19.4 1.0 CG B:ASN71 4.8 18.8 1.0 CA B:ASN71 4.9 19.5 1.0 O B:HOH383 4.9 31.8 0.5

Chlorine binding site 3 out of 5 in the Semisynthetic Rnase S1-15-H7/11-Q10


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Semisynthetic Rnase S1-15-H7/11-Q10 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl204 b:23.4 occ:1.00 O B:HOH375 3.1 33.5 1.0 O B:HOH340 3.1 46.2 1.0 O B:HOH342 3.2 21.3 1.0 O B:HOH321 3.2 38.0 1.0 ND2 B:ASN71 3.3 18.9 1.0 CD2 B:HIS119 3.6 23.3 1.0 OE1 B:GLN69 3.8 27.5 1.0 CB B:ALA109 3.9 17.4 1.0 OE1 B:GLU111 4.1 55.2 0.5 CG2 B:VAL118 4.1 16.9 1.0 NE2 B:HIS119 4.3 29.6 1.0 CG B:ASN71 4.3 18.8 1.0 OD1 B:ASN71 4.3 21.1 1.0 O B:HOH322 4.7 54.0 1.0 CG B:HIS119 4.8 19.6 1.0 CD B:GLN69 4.9 20.8 1.0 O B:HOH373 5.0 25.2 1.0

Chlorine binding site 4 out of 5 in the Semisynthetic Rnase S1-15-H7/11-Q10


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Semisynthetic Rnase S1-15-H7/11-Q10 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl205 b:41.4 occ:1.00 CG B:LEU51 3.1 18.0 0.4 N B:LEU51 3.2 19.6 1.0 O B:HOH369 3.3 25.6 1.0 OG A:SER15 3.4 27.4 1.0 CD1 B:LEU51 3.6 20.6 0.4 CB B:LEU51 3.6 16.9 0.4 CA B:SER50 4.0 18.4 1.0 CB B:LEU51 4.0 17.3 0.6 CB A:SER15 4.0 30.6 1.0 C B:SER50 4.1 17.0 1.0 CB B:SER50 4.1 20.4 1.0 CA B:LEU51 4.1 18.2 0.4 CA B:LEU51 4.2 17.8 0.6 CD2 B:LEU51 4.2 19.5 0.4 O A:HOH111 4.6 45.1 1.0 O B:HOH371 4.8 33.8 1.0

Chlorine binding site 5 out of 5 in the Semisynthetic Rnase S1-15-H7/11-Q10


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Semisynthetic Rnase S1-15-H7/11-Q10 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl206 b:22.2 occ:0.70 O B:HOH356 3.1 24.0 1.0 N B:CYS40 3.3 21.6 1.0 CA B:ARG39 3.7 19.5 0.5 CA B:ARG39 3.7 26.0 0.5 CB B:ARG39 3.8 15.2 0.5 CB B:ARG39 3.8 29.2 0.5 CB B:TYR92 3.9 18.9 1.0 C B:ARG39 4.0 24.7 1.0 O B:CYS40 4.2 31.6 1.0 CA B:CYS40 4.4 21.3 1.0 O B:HOH362 4.5 32.8 1.0 CG B:TYR92 4.6 20.2 1.0 CB B:CYS40 4.6 21.9 1.0 NE B:ARG39 4.6 43.5 0.5 C B:CYS40 4.7 26.4 1.0 CD1 B:TYR92 4.9 22.3 1.0 CG B:ARG39 4.9 18.1 0.5 NH1 B:ARG39 5.0 33.3 0.5

M.Genz, V.Koehler, M.Krauss, D.Singer, R.Hoffmann, T.R.Ward, N.Strater. An Artificial Imine Reductase Based on the Ribonuclease S Scaffold Chem.Cat.Chem 2014.
DOI: 10.1002/CCTC.201300995