Chlorine in PDB 6vua: X-Ray Structure of Human CD38 Catalytic Domain with 2'-Cl-Aranad+

All present enzymatic activity of X-Ray Structure of Human CD38 Catalytic Domain with 2'-Cl-Aranad+:
2.4.99.20; 3.2.2.6;

The structure of X-Ray Structure of Human CD38 Catalytic Domain with 2'-Cl-Aranad+, PDB code: 6vua was solved by Z.Dai, X.N.Zhang, F.Nasertorabi, G.W.Han, R.C.Stevens, Y.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.71 / 1.50
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	114.762, 114.762, 97.154, 90.00, 90.00, 90.00
R / Rfree (%)	16.6 / 19

The structure of X-Ray Structure of Human CD38 Catalytic Domain with 2'-Cl-Aranad+ also contains other interesting chemical elements:

Potassium

(K)

2 atoms

The binding sites of Chlorine atom in the X-Ray Structure of Human CD38 Catalytic Domain with 2'-Cl-Aranad+ (pdb code 6vua). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the X-Ray Structure of Human CD38 Catalytic Domain with 2'-Cl-Aranad+, PDB code: 6vua:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the X-Ray Structure of Human CD38 Catalytic Domain with 2'-Cl-Aranad+


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 Human CD38 Catalytic Domain with 2'-Cl-Aranad+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:22.5 occ:1.00 CL1 A:ROJ401 0.0 22.5 1.0 C2 A:ROJ401 1.8 19.1 1.0 C3 A:ROJ401 2.6 19.0 1.0 C1 A:ROJ401 2.7 18.9 1.0 O2 A:ROJ401 3.2 20.3 1.0 C4 A:ROJ401 3.4 18.6 1.0 OG A:SER193 3.5 20.5 1.0 C9 A:ROJ401 3.6 17.6 1.0 CB A:SER193 3.7 20.5 1.0 CG2 A:THR221 3.8 21.1 1.0 C5 A:ROJ401 3.8 18.6 1.0 CB A:TRP189 3.8 16.9 1.0 O A:TRP189 3.8 18.9 1.0 OE2 A:GLU226 3.9 18.6 1.0 O1 A:ROJ401 3.9 20.1 1.0 O A:HOH521 4.0 20.4 1.0 N2 A:ROJ401 4.2 17.4 1.0 C A:TRP189 4.3 18.3 1.0 C14 A:ROJ401 4.3 18.9 1.0 C15 A:ROJ401 4.4 18.2 1.0 CE3 A:TRP189 4.5 17.4 1.0 CA A:TRP189 4.5 17.8 1.0 CG A:TRP189 4.6 17.3 1.0 CB A:THR221 4.6 19.5 1.0 N1 A:ROJ401 4.7 16.4 1.0 CD2 A:TRP189 4.8 17.0 1.0 O3 A:ROJ401 4.8 18.8 1.0 CD2 A:LEU145 4.8 20.3 1.0 O12 A:ROJ401 4.9 20.3 1.0

Chlorine binding site 2 out of 2 in the X-Ray Structure of Human CD38 Catalytic Domain with 2'-Cl-Aranad+


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 Human CD38 Catalytic Domain with 2'-Cl-Aranad+ within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:27.6 occ:1.00 CL1 B:ROJ401 0.0 27.6 1.0 C2 B:ROJ401 1.8 26.2 1.0 C3 B:ROJ401 2.6 26.5 1.0 C1 B:ROJ401 2.7 24.4 1.0 O2 B:ROJ401 3.1 26.6 1.0 C4 B:ROJ401 3.4 25.1 1.0 OG B:SER193 3.6 26.1 1.0 C9 B:ROJ401 3.6 22.1 1.0 CB B:SER193 3.7 25.2 1.0 CB B:TRP189 3.8 20.3 1.0 CG2 B:THR221 3.8 24.6 1.0 C5 B:ROJ401 3.8 24.1 1.0 O B:TRP189 3.8 22.4 1.0 OE2 B:GLU226 3.9 25.2 1.0 O1 B:ROJ401 3.9 27.0 1.0 O B:HOH511 4.1 26.8 1.0 N2 B:ROJ401 4.2 21.6 1.0 C B:TRP189 4.2 22.5 1.0 C14 B:ROJ401 4.4 21.6 1.0 CE3 B:TRP189 4.4 20.7 1.0 C15 B:ROJ401 4.4 21.7 1.0 CA B:TRP189 4.5 21.6 1.0 CG B:TRP189 4.5 21.0 1.0 CB B:THR221 4.6 23.7 1.0 CD2 B:TRP189 4.7 20.3 1.0 N1 B:ROJ401 4.7 21.0 1.0 O3 B:ROJ401 4.7 24.9 1.0 CD2 B:LEU145 4.8 25.5 1.0 O12 B:ROJ401 4.9 24.1 1.0

Z.Dai, X.N.Zhang, F.Nasertorabi, Q.Cheng, J.Li, B.B.Katz, G.Smbatyan, H.Pei, S.G.Louie, H.-J.Lenz, R.C.Stevens, Y.Zhang. Synthesis of Site-Specific Antibody-Drug Conjugates By Adp-Ribosyl Cyclases To Be Published.