Zinc in PDB 4tnu: Human Brain Aspartoacylase Mutant Y231C Complex with Intermediate Analog (N-Phosphonomethyl-L-Aspartate)

All present enzymatic activity of Human Brain Aspartoacylase Mutant Y231C Complex with Intermediate Analog (N-Phosphonomethyl-L-Aspartate):
3.5.1.15;

The structure of Human Brain Aspartoacylase Mutant Y231C Complex with Intermediate Analog (N-Phosphonomethyl-L-Aspartate), PDB code: 4tnu was solved by Y.S.Wijayasinghe, A.G.Pavlovsky, R.E.Viola, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.88 / 2.90
Space group	P 42 21 2
Cell size a, b, c (Å), α, β, γ (°)	147.959, 147.959, 103.456, 90.00, 90.00, 90.00
R / Rfree (%)	19.7 / 23.5

The binding sites of Zinc atom in the Human Brain Aspartoacylase Mutant Y231C Complex with Intermediate Analog (N-Phosphonomethyl-L-Aspartate) (pdb code 4tnu). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Human Brain Aspartoacylase Mutant Y231C Complex with Intermediate Analog (N-Phosphonomethyl-L-Aspartate), PDB code: 4tnu:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Human Brain Aspartoacylase Mutant Y231C Complex with Intermediate Analog (N-Phosphonomethyl-L-Aspartate)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human Brain Aspartoacylase Mutant Y231C Complex with Intermediate Analog (N-Phosphonomethyl-L-Aspartate) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:65.1 occ:1.00 OAD A:AS9402 2.2 64.9 1.0 ND1 A:HIS21 2.2 50.3 1.0 OE1 A:GLU24 2.3 57.1 1.0 OE2 A:GLU24 2.5 65.4 1.0 OAG A:AS9402 2.6 60.6 1.0 ND1 A:HIS116 2.6 62.3 1.0 CD A:GLU24 2.7 58.9 1.0 PAM A:AS9402 2.8 70.2 1.0 CE1 A:HIS21 2.9 51.6 1.0 CE1 A:HIS116 3.2 61.0 1.0 CG A:HIS21 3.4 48.5 1.0 CG A:HIS116 3.5 60.5 1.0 NH1 A:ARG63 3.9 65.4 1.0 CB A:HIS21 3.9 52.1 1.0 N A:AS9402 3.9 73.8 1.0 CB A:HIS116 3.9 60.2 1.0 CA A:AS9402 4.1 73.6 1.0 NE2 A:HIS21 4.1 49.8 1.0 O A:ASN117 4.1 53.2 1.0 CG A:GLU24 4.2 56.5 1.0 O A:HOH507 4.2 57.2 1.0 NE2 A:HIS116 4.2 58.8 1.0 CAA A:AS9402 4.3 70.4 1.0 CD2 A:HIS21 4.3 48.4 1.0 CD2 A:HIS116 4.4 59.8 1.0 CA A:HIS116 4.5 61.4 1.0 N A:ASN117 4.5 64.5 1.0 C A:AS9402 4.6 75.8 1.0 CB A:GLU24 4.9 55.3 1.0 CZ A:ARG63 4.9 62.5 1.0 O A:AS9402 5.0 75.1 1.0

Zinc binding site 2 out of 2 in the Human Brain Aspartoacylase Mutant Y231C Complex with Intermediate Analog (N-Phosphonomethyl-L-Aspartate)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Human Brain Aspartoacylase Mutant Y231C Complex with Intermediate Analog (N-Phosphonomethyl-L-Aspartate) within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn401 b:78.1 occ:1.00 OAG B:AS9402 2.2 84.4 1.0 OE1 B:GLU24 2.4 64.2 1.0 ND1 B:HIS21 2.4 52.2 1.0 OAD B:AS9402 2.4 76.1 1.0 ND1 B:HIS116 2.5 65.1 1.0 OE2 B:GLU24 2.6 60.4 1.0 PAM B:AS9402 2.7 88.2 1.0 CD B:GLU24 2.8 58.3 1.0 CE1 B:HIS21 3.0 52.8 1.0 CE1 B:HIS116 3.2 67.0 1.0 CG B:HIS116 3.3 58.0 1.0 CG B:HIS21 3.6 50.4 1.0 N B:AS9402 3.7 94.0 1.0 CB B:HIS116 3.8 57.2 1.0 CA B:AS9402 3.9 86.0 1.0 NH1 B:ARG63 4.0 55.5 1.0 O B:ASN117 4.1 60.6 1.0 CB B:HIS21 4.1 49.1 1.0 NE2 B:HIS116 4.1 63.1 1.0 CAA B:AS9402 4.2 81.5 1.0 NE2 B:HIS21 4.2 51.5 1.0 CD2 B:HIS116 4.2 62.1 1.0 CG B:GLU24 4.3 57.7 1.0 CA B:HIS116 4.4 57.9 1.0 N B:ASN117 4.5 62.8 1.0 CD2 B:HIS21 4.5 52.7 1.0 OD2 B:AS9402 4.6 82.7 1.0 C B:AS9402 4.8 82.3 1.0 OE1 B:GLU178 4.8 60.4 1.0 C B:HIS116 5.0 57.3 1.0

Y.S.Wijayasinghe, A.G.Pavlovsky, R.E.Viola. Aspartoacylase Catalytic Deficiency As the Cause of Canavan Disease: A Structural Perspective. Biochemistry V. 53 4970 2014.
ISSN: ISSN 0006-2960
PubMed: 25003821
DOI: 10.1021/BI500719K