Chlorine in PDB 2nui: X-Ray Structure of Synthetic [D83A]Rnase A

All present enzymatic activity of X-Ray Structure of Synthetic [D83A]Rnase A:
3.1.27.5;

The structure of X-Ray Structure of Synthetic [D83A]Rnase A, PDB code: 2nui was solved by D.J.Boerema, V.A.Tereshko, S.B.H.Kent, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.10
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	63.590, 63.590, 63.365, 90.00, 90.00, 120.00
R / Rfree (%)	17.7 / 19.3

The binding sites of Chlorine atom in the X-Ray Structure of Synthetic [D83A]Rnase A (pdb code 2nui). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the X-Ray Structure of Synthetic [D83A]Rnase A, PDB code: 2nui:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the X-Ray Structure of Synthetic [D83A]Rnase A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of Synthetic [D83A]Rnase A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:13.3 occ:1.00 O A:HOH287 2.9 23.0 1.0 O A:HOH294 3.2 24.7 1.0 N A:THR45 3.3 7.9 1.0 CE1 A:HIS12 3.5 9.1 1.0 CA A:ASN44 3.6 8.5 1.0 CD1 A:PHE120 3.8 12.9 1.0 C A:ASN44 3.9 8.3 1.0 O A:HOH301 4.0 26.9 1.0 O A:HOH346 4.0 41.0 1.0 CB A:THR45 4.1 8.5 1.0 ND1 A:HIS12 4.1 9.1 1.0 OG1 A:THR45 4.1 12.3 1.0 O A:VAL43 4.2 11.1 1.0 CA A:THR45 4.2 7.8 1.0 N A:ASN44 4.2 9.0 1.0 OD1 A:ASN44 4.3 11.1 1.0 CB A:PHE120 4.3 11.7 1.0 CG A:PHE120 4.3 11.3 1.0 NE2 A:HIS12 4.4 9.5 1.0 C A:VAL43 4.5 9.6 1.0 NZ A:LYS41 4.5 18.7 1.0 CE1 A:PHE120 4.6 13.9 1.0 O A:PHE120 4.6 12.4 1.0 CG1 A:VAL43 4.7 13.9 1.0 CG A:ASN44 4.7 8.9 1.0 CB A:ASN44 4.7 9.1 1.0 O A:THR45 4.8 8.1 1.0

Chlorine binding site 2 out of 3 in the X-Ray Structure of Synthetic [D83A]Rnase A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Structure of Synthetic [D83A]Rnase A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:11.7 occ:1.00 O A:HOH333 3.0 36.0 1.0 ND2 A:ASN34 3.2 15.3 1.0 CD A:ARG10 3.4 9.9 1.0 NE A:ARG10 3.8 9.9 1.0 CB A:ASN34 3.9 12.5 1.0 CG A:ASN34 4.0 13.7 1.0 CZ A:ARG10 4.3 11.2 1.0 NH1 A:ARG10 4.4 13.8 1.0 O A:ARG33 4.6 11.1 1.0 CG A:ARG10 4.8 8.8 1.0 O A:HOH323 4.9 31.5 1.0

Chlorine binding site 3 out of 3 in the X-Ray Structure of Synthetic [D83A]Rnase A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Structure of Synthetic [D83A]Rnase A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:27.1 occ:1.00 N A:ALA4 3.2 10.4 1.0 O A:HOH227 3.3 13.1 1.0 CA A:THR3 3.7 9.8 1.0 CB A:THR3 3.8 11.2 1.0 CB A:ALA4 3.9 11.9 1.0 C A:THR3 3.9 9.6 1.0 O A:HOH354 4.1 45.9 1.0 CA A:ALA4 4.1 10.2 1.0 CG2 A:THR3 4.5 12.3 1.0 OG1 A:THR3 4.9 10.6 1.0 N A:ALA5 5.0 8.8 1.0

D.J.Boerema, V.A.Tereshko, S.B.Kent. Total Synthesis By Modern Chemical Ligation Methods and High Resolution (1.1 A) X-Ray Structure of Ribonuclease A Biopolymers V. 90 278 2008.
ISSN: ISSN 0006-3525
PubMed: 17610259
DOI: 10.1002/BIP.20800