Zinc in PDB 3fgd: Drugscore Fp: Thermoylsin in Complex with Fragment.

All present enzymatic activity of Drugscore Fp: Thermoylsin in Complex with Fragment.:
3.4.24.27;

The structure of Drugscore Fp: Thermoylsin in Complex with Fragment., PDB code: 3fgd was solved by L.Englert, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.33
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	92.600, 92.600, 128.673, 90.00, 90.00, 120.00
R / Rfree (%)	14.8 / 21.7

The structure of Drugscore Fp: Thermoylsin in Complex with Fragment. also contains other interesting chemical elements:

Calcium

(Ca)

4 atoms

The binding sites of Zinc atom in the Drugscore Fp: Thermoylsin in Complex with Fragment. (pdb code 3fgd). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Drugscore Fp: Thermoylsin in Complex with Fragment., PDB code: 3fgd:

Zinc binding site 1 out of 1 in the Drugscore Fp: Thermoylsin in Complex with Fragment.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Drugscore Fp: Thermoylsin in Complex with Fragment. within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn321 b:8.5 occ:1.00 O3 A:BYA322 2.0 10.4 1.0 OE2 A:GLU166 2.0 8.5 1.0 NE2 A:HIS142 2.0 6.8 1.0 NE2 A:HIS146 2.0 8.2 1.0 O1 A:BYA322 2.6 12.3 1.0 C2 A:BYA322 2.7 10.5 1.0 CD A:GLU166 2.9 7.9 1.0 CE1 A:HIS146 2.9 8.6 1.0 CD2 A:HIS142 3.0 7.7 1.0 CE1 A:HIS142 3.0 7.5 1.0 OE1 A:GLU166 3.0 8.2 1.0 CD2 A:HIS146 3.1 7.9 1.0 OH A:TYR157 3.8 10.7 1.0 CE1 A:HIS231 4.1 7.5 1.0 ND1 A:HIS146 4.1 8.2 1.0 ND1 A:HIS142 4.1 7.3 1.0 C4 A:BYA322 4.1 13.3 1.0 CG A:HIS142 4.1 6.9 1.0 CG A:HIS146 4.2 8.4 1.0 O8 A:BYA322 4.3 16.8 1.0 CG A:GLU166 4.3 7.9 1.0 O A:HOH1526 4.4 23.5 1.0 O A:HOH1676 4.4 11.3 1.0 CB A:SER169 4.5 8.0 1.0 ND1 A:HIS231 4.7 10.7 1.0 OE1 A:GLU143 4.7 10.1 1.0 OG A:SER169 4.7 8.3 1.0 C5 A:BYA322 4.8 13.0 1.0 CZ A:TYR157 4.8 10.0 1.0 OE2 A:GLU143 4.9 10.4 1.0 CA A:GLU166 4.9 7.4 1.0 C7 A:BYA322 4.9 16.6 1.0 CE1 A:TYR157 5.0 10.2 1.0

P.Pfeffer, G.Neudert, L.Englert, T.Ritschel, B.Baum, G.Klebe. Drugscore Fp: Profiling Protein-Ligand Interactions Using Fingerprint Simplicity Paired with Knowledge-Based Potential Fields To Be Published.