Zinc in PDB 7bww: Structure of the Engineered Metallo-Diels-Alderase DA7 W16S

The structure of Structure of the Engineered Metallo-Diels-Alderase DA7 W16S, PDB code: 7bww was solved by S.Basler, T.Mori, D.Hilvert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.91 / 1.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	28.156, 79.823, 89.202, 90, 95.57, 90
R / Rfree (%)	18.8 / 20.5

The binding sites of Zinc atom in the Structure of the Engineered Metallo-Diels-Alderase DA7 W16S (pdb code 7bww). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Structure of the Engineered Metallo-Diels-Alderase DA7 W16S, PDB code: 7bww:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Structure of the Engineered Metallo-Diels-Alderase DA7 W16S


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure of the Engineered Metallo-Diels-Alderase DA7 W16S within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn103 b:10.6 occ:1.00 O2 A:BEZ101 2.0 11.6 1.0 NE2 A:HIS65 2.1 10.2 1.0 NE2 A:HIS61 2.1 7.9 1.0 SG A:CYS35 2.2 11.0 1.0 C A:BEZ101 2.8 11.3 1.0 CD2 A:HIS65 2.9 10.2 1.0 CD2 A:HIS61 3.0 10.3 1.0 O1 A:BEZ101 3.0 12.7 1.0 CE1 A:HIS61 3.1 9.9 1.0 CE1 A:HIS65 3.1 9.9 1.0 CB A:CYS35 3.2 11.6 1.0 CA A:CYS35 3.8 8.5 1.0 CG A:HIS65 4.1 8.8 1.0 CG A:HIS61 4.1 10.4 1.0 ND1 A:HIS61 4.2 9.9 1.0 ND1 A:HIS65 4.2 10.5 1.0 C1 A:BEZ101 4.2 14.1 1.0 C A:CYS35 4.4 10.8 1.0 O A:CYS35 4.4 10.7 1.0 O A:HOH288 4.5 30.8 1.0 CZ2 D:TRP68 4.7 16.0 1.0 CH2 D:TRP68 4.7 19.3 1.0 C6 A:BEZ101 4.7 11.5 1.0 C23 A:1PE102 4.9 35.2 1.0 C13 A:1PE102 4.9 32.4 1.0 CE A:MET38 4.9 12.3 1.0 CG2 A:VAL39 4.9 13.3 1.0

Zinc binding site 2 out of 4 in the Structure of the Engineered Metallo-Diels-Alderase DA7 W16S


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Structure of the Engineered Metallo-Diels-Alderase DA7 W16S within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn303 b:13.6 occ:1.00 O B:HOH448 1.9 21.6 1.0 NE2 B:HIS61 2.0 10.7 1.0 NE2 B:HIS65 2.1 13.0 1.0 SG B:CYS35 2.3 15.3 1.0 CE1 B:HIS61 2.9 12.1 1.0 CD2 B:HIS61 3.0 12.0 1.0 CE1 B:HIS65 3.0 22.9 1.0 CD2 B:HIS65 3.0 13.2 1.0 CB B:CYS35 3.2 14.7 1.0 O B:HOH462 3.8 36.1 1.0 CA B:CYS35 4.0 14.3 1.0 ND1 B:HIS61 4.0 13.8 1.0 CG B:HIS61 4.1 11.2 1.0 ND1 B:HIS65 4.1 21.2 1.0 CG B:HIS65 4.2 11.5 1.0 CD2 A:LEU73 4.6 15.7 1.0 C B:CYS35 4.7 15.0 1.0 O B:CYS35 4.8 15.4 1.0

Zinc binding site 3 out of 4 in the Structure of the Engineered Metallo-Diels-Alderase DA7 W16S


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Structure of the Engineered Metallo-Diels-Alderase DA7 W16S within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn103 b:12.9 occ:1.00 O1 C:BEZ102 1.9 17.1 1.0 NE2 C:HIS61 2.0 11.2 1.0 NE2 C:HIS65 2.0 12.8 1.0 SG C:CYS35 2.2 14.0 1.0 C C:BEZ102 2.9 22.4 1.0 CD2 C:HIS61 3.0 9.7 1.0 CD2 C:HIS65 3.0 12.0 1.0 CE1 C:HIS65 3.0 20.1 1.0 CE1 C:HIS61 3.0 13.5 1.0 O2 C:BEZ102 3.1 26.9 1.0 CB C:CYS35 3.2 13.2 1.0 O C:HOH201 3.2 27.6 1.0 O C:HOH271 3.7 44.7 1.0 CA C:CYS35 3.9 12.8 1.0 ND1 C:HIS61 4.1 12.1 1.0 CG C:HIS61 4.1 12.8 1.0 ND1 C:HIS65 4.1 16.6 1.0 CG C:HIS65 4.2 11.3 1.0 C1 C:BEZ102 4.2 21.7 1.0 C C:CYS35 4.5 13.7 1.0 O C:CYS35 4.5 13.6 1.0 CZ3 B:TRP68 4.6 29.8 0.4 C6 C:BEZ102 4.7 18.7 1.0 CD2 B:LEU73 4.8 14.9 0.1 CZ2 B:TRP68 4.8 28.8 0.6 CD1 B:LEU73 4.9 12.3 0.9 CE C:MET38 4.9 24.3 1.0

Zinc binding site 4 out of 4 in the Structure of the Engineered Metallo-Diels-Alderase DA7 W16S


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Structure of the Engineered Metallo-Diels-Alderase DA7 W16S within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn203 b:15.5 occ:1.00 O D:HOH324 1.6 18.8 1.0 NE2 D:HIS61 2.0 12.2 1.0 NE2 D:HIS65 2.0 13.2 1.0 SG D:CYS35 2.3 16.7 1.0 CE1 D:HIS61 2.9 14.6 1.0 CE1 D:HIS65 2.9 22.7 1.0 CD2 D:HIS61 3.0 13.1 1.0 CD2 D:HIS65 3.1 15.8 1.0 CB D:CYS35 3.2 16.5 1.0 O D:HOH354 3.8 32.8 1.0 O D:HOH343 3.9 33.2 1.0 ND1 D:HIS61 4.0 14.1 1.0 CA D:CYS35 4.0 15.1 1.0 ND1 D:HIS65 4.1 23.9 1.0 CG D:HIS61 4.1 14.5 1.0 CG D:HIS65 4.2 12.7 1.0 O D:HOH307 4.4 33.2 1.0 CD2 C:LEU73 4.5 20.3 1.0 C D:CYS35 4.9 16.1 1.0 O D:CYS35 5.0 15.7 1.0

S.Basler, S.Studer, Y.Zou, T.Mori, Y.Ota, A.Camus, H.A.Bunzel, R.C.Helgeson, K.N.Houk, G.Jimenez-Oses, D.Hilvert. Catalysis of A Hetero-Diels-Alder Reaction By A De Novo Metalloenzyme To Be Published.