Chlorine in PDB 3nh8: Crystal Structure of Murine Aminoacylase 3 in Complex with N-Acetyl-S- 1,2-Dichlorovinyl-L-Cysteine

The structure of Crystal Structure of Murine Aminoacylase 3 in Complex with N-Acetyl-S- 1,2-Dichlorovinyl-L-Cysteine, PDB code: 3nh8 was solved by J.M.Hsieh, K.Tsirulnikov, M.R.Sawaya, N.Magilnick, N.Abuladze, I.Kurtz, J.Abramson, A.Pushkin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.13 / 2.80
Space group	P 62
Cell size a, b, c (Å), α, β, γ (°)	93.407, 93.407, 97.637, 90.00, 90.00, 120.00
R / Rfree (%)	17.5 / 22.4

The structure of Crystal Structure of Murine Aminoacylase 3 in Complex with N-Acetyl-S- 1,2-Dichlorovinyl-L-Cysteine also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Murine Aminoacylase 3 in Complex with N-Acetyl-S- 1,2-Dichlorovinyl-L-Cysteine (pdb code 3nh8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Murine Aminoacylase 3 in Complex with N-Acetyl-S- 1,2-Dichlorovinyl-L-Cysteine, PDB code: 3nh8:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Murine Aminoacylase 3 in Complex with N-Acetyl-S- 1,2-Dichlorovinyl-L-Cysteine


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 Murine Aminoacylase 3 in Complex with N-Acetyl-S- 1,2-Dichlorovinyl-L-Cysteine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl320 b:48.8 occ:1.00 ND1 A:HIS140 3.3 45.9 1.0 ND1 A:HIS137 3.6 36.7 1.0 O A:HIS137 3.8 29.6 1.0 CE1 A:HIS140 4.1 50.8 1.0 CG A:HIS140 4.4 43.8 1.0 CD2 A:LEU214 4.4 34.7 1.0 CG A:HIS137 4.5 34.7 1.0 CB A:HIS137 4.5 34.1 1.0 CA A:HIS137 4.5 36.6 1.0 CE1 A:HIS137 4.5 35.9 1.0 C A:HIS137 4.5 33.4 1.0 NH2 A:ARG144 4.5 66.9 1.0 CB A:HIS140 4.6 37.4 1.0 N A:TYR141 4.6 37.3 1.0 CB A:LEU214 4.8 38.6 1.0 CA A:TYR141 4.9 34.5 1.0 CB A:TYR141 4.9 35.2 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Murine Aminoacylase 3 in Complex with N-Acetyl-S- 1,2-Dichlorovinyl-L-Cysteine


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 Murine Aminoacylase 3 in Complex with N-Acetyl-S- 1,2-Dichlorovinyl-L-Cysteine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl321 b:55.7 occ:1.00 OD1 A:ASP250 2.8 39.9 1.0 O A:ILE282 2.8 37.6 1.0 N A:ASN121 3.1 36.2 1.0 CB A:ILE282 3.3 39.1 1.0 N A:ASP248 3.5 34.2 1.0 CA A:ALA120 3.5 31.7 1.0 OD2 A:ASP250 3.5 39.5 1.0 CG A:ASP250 3.5 41.5 1.0 CB A:ALA120 3.6 32.3 1.0 CA A:ASP248 3.6 33.0 1.0 C A:ILE282 3.6 41.6 1.0 C A:ALA120 3.7 34.5 1.0 CG2 A:ILE282 3.8 35.3 1.0 CA A:ILE282 3.9 39.9 1.0 CB A:ASN121 4.0 30.6 1.0 NE2 A:GLN247 4.1 36.2 1.0 N A:ILE282 4.1 35.8 1.0 CA A:ASN121 4.1 36.0 1.0 OD1 A:ASP248 4.2 36.1 1.0 C A:ASP248 4.3 34.0 1.0 CG1 A:ILE282 4.3 40.9 1.0 CD1 A:ILE282 4.5 37.6 1.0 N A:HIS249 4.5 34.3 1.0 O A:HOH335 4.6 34.2 1.0 C A:GLN247 4.7 35.9 1.0 N A:ALA120 4.8 31.7 1.0 N A:ASN283 4.8 37.7 1.0 CD A:GLN247 4.8 33.7 1.0 CB A:ASP248 4.9 27.5 1.0 C A:ASN121 4.9 36.5 1.0 N A:ASP250 4.9 40.8 1.0 O A:ALA120 5.0 35.2 1.0 CB A:ASP250 5.0 40.6 1.0 CG A:ASP248 5.0 35.0 1.0 O A:THR119 5.0 34.6 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Murine Aminoacylase 3 in Complex with N-Acetyl-S- 1,2-Dichlorovinyl-L-Cysteine


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 Murine Aminoacylase 3 in Complex with N-Acetyl-S- 1,2-Dichlorovinyl-L-Cysteine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl322 b:69.6 occ:1.00 CL1 A:DC2322 0.0 69.6 1.0 C11 A:DC2322 1.8 67.3 1.0 C12 A:DC2322 2.7 66.7 1.0 S10 A:DC2322 2.9 71.1 1.0 SG A:CYS175 3.6 49.9 1.0 CG2 A:ILE127 3.9 37.0 1.0 OE1 A:GLU129 4.0 51.0 1.0 ND2 A:ASN70 4.0 46.8 1.0 CB A:SER165 4.3 37.1 1.0 OE2 A:GLU167 4.4 52.9 1.0 CL2 A:DC2322 4.4 77.4 1.0 CD A:GLU129 4.5 50.4 1.0 C9 A:DC2322 4.6 54.8 1.0 OG A:SER165 4.7 37.7 1.0 CB A:ILE127 4.7 35.8 1.0 CG A:GLU129 4.9 46.9 1.0 CB A:CYS175 5.0 34.4 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Murine Aminoacylase 3 in Complex with N-Acetyl-S- 1,2-Dichlorovinyl-L-Cysteine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Murine Aminoacylase 3 in Complex with N-Acetyl-S- 1,2-Dichlorovinyl-L-Cysteine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl322 b:77.4 occ:1.00 CL2 A:DC2322 0.0 77.4 1.0 C12 A:DC2322 1.8 66.7 1.0 C11 A:DC2322 2.9 67.3 1.0 OH A:TYR287 3.4 44.6 1.0 S10 A:DC2322 3.9 71.1 1.0 C9 A:DC2322 3.9 54.8 1.0 NH2 A:ARG71 4.0 57.1 1.0 OXT A:DC2322 4.0 53.7 1.0 C2 A:DC2322 4.1 52.9 1.0 CE2 A:TYR156 4.2 55.5 1.0 CD2 A:TYR156 4.2 58.1 1.0 CL1 A:DC2322 4.4 69.6 1.0 O1 A:DC2322 4.4 52.4 1.0 CZ A:TYR287 4.6 42.5 1.0 C4 A:DC2322 4.6 45.4 1.0 CZ A:ARG71 4.7 65.2 1.0 NH1 A:ARG71 4.8 61.1 1.0 CZ A:TYR156 5.0 63.8 1.0

J.M.Hsieh, K.Tsirulnikov, M.R.Sawaya, N.Magilnick, N.Abuladze, I.Kurtz, J.Abramson, A.Pushkin. Structures of Aminoacylase 3 in Complex with Acetylated Substrates. Proc.Natl.Acad.Sci.Usa V. 107 17962 2010.
ISSN: ISSN 0027-8424
PubMed: 20921362
DOI: 10.1073/PNAS.1006687107