Zinc in PDB 2ak1: Crystal Structure of Cocaine Catalytic Antibody 7A1 Fab' in Complex with Benzoic Acid

The structure of Crystal Structure of Cocaine Catalytic Antibody 7A1 Fab' in Complex with Benzoic Acid, PDB code: 2ak1 was solved by X.Zhu, I.A.Wilson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.85
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.595, 89.106, 153.454, 90.00, 90.00, 90.00
R / Rfree (%)	21.7 / 23.8

The binding sites of Zinc atom in the Crystal Structure of Cocaine Catalytic Antibody 7A1 Fab' in Complex with Benzoic Acid (pdb code 2ak1). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Crystal Structure of Cocaine Catalytic Antibody 7A1 Fab' in Complex with Benzoic Acid, PDB code: 2ak1:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Crystal Structure of Cocaine Catalytic Antibody 7A1 Fab' in Complex with Benzoic Acid


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Cocaine Catalytic Antibody 7A1 Fab' in Complex with Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ L:Zn501 b:65.3 occ:0.60 NE2 H:HIS172 2.5 38.0 1.0 O L:HOH504 2.7 63.6 1.0 OD1 L:ASP167 2.9 46.9 1.0 O L:HOH637 2.9 66.2 1.0 CE1 H:HIS172 3.1 39.3 1.0 CG L:ASP167 3.2 43.5 1.0 OD1 L:ASN138 3.4 46.2 1.0 OD2 L:ASP167 3.5 44.9 1.0 CD2 H:HIS172 3.6 36.5 1.0 O L:HOH511 3.6 34.4 1.0 O H:HOH643 3.9 66.7 1.0 OD2 L:ASP170 3.9 45.0 1.0 CB L:ASP167 3.9 40.5 1.0 O L:HOH551 4.3 54.8 1.0 OD1 L:ASP170 4.3 41.5 1.0 ND1 H:HIS172 4.3 38.4 1.0 CG L:ASP170 4.4 43.9 1.0 CG H:HIS172 4.5 35.1 1.0 CG L:ASN138 4.6 39.9 1.0 OG1 L:THR172 4.6 31.5 1.0 O L:HOH558 4.9 46.3 1.0 O H:HOH604 4.9 59.3 1.0 O L:HOH552 5.0 55.4 1.0

Zinc binding site 2 out of 4 in the Crystal Structure of Cocaine Catalytic Antibody 7A1 Fab' in Complex with Benzoic Acid


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Cocaine Catalytic Antibody 7A1 Fab' in Complex with Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ L:Zn503 b:38.0 occ:1.00 NE2 L:HIS189 2.1 38.0 1.0 O L:HOH623 2.2 43.0 1.0 OE1 L:GLU185 2.3 33.8 1.0 OE2 L:GLU185 2.5 30.6 1.0 CD L:GLU185 2.7 34.6 1.0 CD2 L:HIS189 3.0 37.6 1.0 CE1 L:HIS189 3.1 38.8 1.0 O L:HOH517 3.9 43.3 1.0 NH2 L:ARG155 4.0 45.8 1.0 O L:HOH609 4.0 46.4 1.0 CB L:ARG188 4.1 40.8 1.0 CG L:HIS189 4.2 37.0 1.0 ND1 L:HIS189 4.2 37.6 1.0 CG L:GLU185 4.3 31.6 1.0 CG L:ARG188 4.6 43.4 1.0 O L:GLU185 4.6 27.9 1.0 NH1 L:ARG155 4.8 45.1 1.0 CZ L:ARG155 4.8 45.6 1.0 CB L:GLU185 5.0 31.9 1.0

Zinc binding site 3 out of 4 in the Crystal Structure of Cocaine Catalytic Antibody 7A1 Fab' in Complex with Benzoic Acid


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure of Cocaine Catalytic Antibody 7A1 Fab' in Complex with Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ H:Zn502 b:69.3 occ:0.30 O H:GLU1 2.8 65.8 1.0 N H:GLU1 3.1 67.1 1.0 C H:GLU1 3.7 65.7 1.0 CA H:GLU1 4.0 67.2 1.0 CA H:GLY26 4.0 48.7 1.0 N H:GLY26 4.4 47.6 1.0 C H:THR25 4.8 45.6 1.0 O H:THR25 4.9 45.4 1.0 N H:VAL2 4.9 63.7 1.0

Zinc binding site 4 out of 4 in the Crystal Structure of Cocaine Catalytic Antibody 7A1 Fab' in Complex with Benzoic Acid


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Crystal Structure of Cocaine Catalytic Antibody 7A1 Fab' in Complex with Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ H:Zn504 b:63.2 occ:0.30 OG H:SER74 2.3 45.9 1.0 OD1 H:ASP72 2.8 44.4 1.0 CB H:SER74 3.2 44.7 1.0 OD2 H:ASP72 3.2 44.7 1.0 CG H:ASP72 3.3 44.2 1.0 N H:SER74 4.1 44.4 1.0 CA H:SER74 4.2 45.0 1.0 CB H:ASP72 4.6 40.7 1.0 O H:HOH589 4.8 61.8 1.0 CA H:ASP72 4.8 39.5 1.0 C H:ASP72 4.9 39.8 1.0 C H:SER74 5.0 45.3 1.0 N H:THR73 5.0 41.1 1.0

X.Zhu, T.J.Dickerson, C.J.Rogers, G.F.Kaufmann, J.M.Mee, K.M.Mckenzie, K.D.Janda, I.A.Wilson. Complete Reaction Cycle of A Cocaine Catalytic Antibody at Atomic Resolution. Structure V. 14 205 2006.
ISSN: ISSN 0969-2126
PubMed: 16472740
DOI: 10.1016/J.STR.2005.10.014