Zinc in PDB 3e28: H. Influenzae Beta-Carbonic Anhydrase, Variant Y181F

All present enzymatic activity of H. Influenzae Beta-Carbonic Anhydrase, Variant Y181F:
4.2.1.1;

The structure of H. Influenzae Beta-Carbonic Anhydrase, Variant Y181F, PDB code: 3e28 was solved by R.S.Rowlett, J.Lee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.84 / 2.50
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	230.193, 144.943, 52.714, 90.00, 93.78, 90.00
R / Rfree (%)	20.6 / 25.6

The binding sites of Zinc atom in the H. Influenzae Beta-Carbonic Anhydrase, Variant Y181F (pdb code 3e28). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 6 binding sites of Zinc where determined in the H. Influenzae Beta-Carbonic Anhydrase, Variant Y181F, PDB code: 3e28:
Jump to Zinc binding site number: 1; 2; 3; 4; 5; 6;

Zinc binding site 1 out of 6 in the H. Influenzae Beta-Carbonic Anhydrase, Variant Y181F


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of H. Influenzae Beta-Carbonic Anhydrase, Variant Y181F within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn230 b:46.2 occ:1.00 OD1 A:ASP44 2.0 46.8 1.0 NE2 A:HIS98 2.1 45.0 1.0 SG A:CYS101 2.3 43.1 1.0 SG A:CYS42 2.3 42.9 1.0 CE1 A:HIS98 2.9 44.6 1.0 CG A:ASP44 2.9 46.8 1.0 CD2 A:HIS98 3.1 43.4 1.0 OD2 A:ASP44 3.3 46.9 1.0 CB A:CYS101 3.3 43.2 1.0 CB A:CYS42 3.3 42.2 1.0 CA A:CYS101 3.6 43.2 1.0 N A:GLY102 3.9 43.0 1.0 O A:HOH247 4.0 35.2 1.0 ND1 A:HIS98 4.0 43.2 1.0 C A:CYS101 4.1 43.0 1.0 CG A:HIS98 4.1 43.5 1.0 N A:SER45 4.2 47.4 1.0 CB A:ASP44 4.2 46.0 1.0 C A:ASP44 4.3 46.9 1.0 N A:GLY103 4.4 43.9 1.0 N A:ASP44 4.4 45.6 1.0 CA A:ASP44 4.5 46.2 1.0 CA A:CYS42 4.7 42.4 1.0 N A:ALA67 4.8 38.6 1.0 CA A:SER45 4.9 47.5 1.0 N A:CYS101 4.9 43.5 1.0 O A:ASP44 4.9 47.6 1.0 CA A:GLY102 4.9 43.4 1.0 C A:CYS42 4.9 42.9 1.0 CA A:ALA67 5.0 38.4 1.0 OD1 A:ASN68 5.0 37.4 1.0 O A:CYS101 5.0 42.5 1.0

Zinc binding site 2 out of 6 in the H. Influenzae Beta-Carbonic Anhydrase, Variant Y181F


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of H. Influenzae Beta-Carbonic Anhydrase, Variant Y181F within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn230 b:40.2 occ:1.00 OD2 B:ASP44 2.0 45.5 1.0 NE2 B:HIS98 2.1 38.5 1.0 SG B:CYS42 2.3 44.1 1.0 SG B:CYS101 2.3 38.1 1.0 CG B:ASP44 2.7 43.3 1.0 CB B:ASP44 2.9 44.0 1.0 CE1 B:HIS98 3.0 37.0 1.0 CD2 B:HIS98 3.1 38.5 1.0 CB B:CYS101 3.4 39.4 1.0 CB B:CYS42 3.4 42.7 1.0 CA B:CYS101 3.5 39.7 1.0 OD1 B:ASP44 3.9 44.3 1.0 CA B:ASP44 3.9 43.8 1.0 N B:ASP44 3.9 43.8 1.0 N B:GLY102 4.1 39.8 1.0 ND1 B:HIS98 4.1 37.9 1.0 C B:CYS101 4.1 39.5 1.0 CG B:HIS98 4.2 38.7 1.0 N B:SER45 4.2 43.9 1.0 C B:ASP44 4.4 44.0 1.0 N B:GLY103 4.5 40.5 1.0 O B:HOH236 4.5 31.3 1.0 CA B:CYS42 4.7 42.4 1.0 N B:CYS101 4.8 39.9 1.0 C B:CYS42 4.9 42.4 1.0 N B:ALA67 4.9 38.5 1.0 OD1 B:ASN68 5.0 37.0 1.0

Zinc binding site 3 out of 6 in the H. Influenzae Beta-Carbonic Anhydrase, Variant Y181F


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of H. Influenzae Beta-Carbonic Anhydrase, Variant Y181F within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn230 b:43.9 occ:1.00 OD2 C:ASP44 2.0 47.2 1.0 NE2 C:HIS98 2.1 41.6 1.0 SG C:CYS101 2.3 39.1 1.0 SG C:CYS42 2.3 40.7 1.0 CE1 C:HIS98 2.7 38.9 1.0 CG C:ASP44 2.8 44.8 1.0 CB C:ASP44 2.8 43.9 1.0 CD2 C:HIS98 3.2 39.8 1.0 CB C:CYS101 3.3 40.0 1.0 CB C:CYS42 3.3 40.7 1.0 CA C:CYS101 3.5 40.1 1.0 ND1 C:HIS98 3.9 39.3 1.0 N C:GLY102 3.9 40.5 1.0 CA C:ASP44 4.0 43.7 1.0 OD1 C:ASP44 4.0 47.5 1.0 C C:CYS101 4.1 40.2 1.0 N C:ASP44 4.1 43.3 1.0 CG C:HIS98 4.1 39.9 1.0 O C:HOH234 4.4 28.0 1.0 C C:ASP44 4.4 44.1 1.0 N C:SER45 4.4 44.5 1.0 N C:GLY103 4.4 40.5 1.0 CA C:CYS42 4.7 40.9 1.0 N C:CYS101 4.8 39.9 1.0 N C:ALA67 5.0 38.7 1.0

Zinc binding site 4 out of 6 in the H. Influenzae Beta-Carbonic Anhydrase, Variant Y181F


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of H. Influenzae Beta-Carbonic Anhydrase, Variant Y181F within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn230 b:42.4 occ:1.00 OD2 D:ASP44 2.0 40.8 1.0 NE2 D:HIS98 2.1 41.9 1.0 SG D:CYS42 2.3 40.2 1.0 SG D:CYS101 2.3 39.6 1.0 CG D:ASP44 2.8 39.4 1.0 CE1 D:HIS98 2.9 40.9 1.0 OD1 D:ASP44 3.1 38.9 1.0 CD2 D:HIS98 3.2 41.3 1.0 CB D:CYS42 3.3 38.6 1.0 CB D:CYS101 3.4 41.0 1.0 CA D:CYS101 3.7 41.3 1.0 N D:GLY102 3.8 41.9 1.0 N D:SER45 3.9 41.0 1.0 C D:ASP44 4.0 40.7 1.0 CB D:ASP44 4.0 39.4 1.0 C D:CYS101 4.1 41.6 1.0 ND1 D:HIS98 4.1 41.1 1.0 N D:ASP44 4.2 39.5 1.0 CA D:ASP44 4.2 40.0 1.0 CG D:HIS98 4.2 40.0 1.0 O D:ASP44 4.5 41.2 1.0 N D:GLY103 4.5 42.0 1.0 O D:HOH250 4.5 25.7 1.0 CA D:CYS42 4.6 38.2 1.0 CA D:SER45 4.7 41.7 1.0 C D:CYS42 4.8 38.1 1.0 CA D:GLY102 4.8 42.1 1.0 N D:ALA67 4.9 39.6 1.0

Zinc binding site 5 out of 6 in the H. Influenzae Beta-Carbonic Anhydrase, Variant Y181F


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 5 of H. Influenzae Beta-Carbonic Anhydrase, Variant Y181F within 5.0Å range: probe atom residue distance (Å) B Occ E:Zn230 b:42.4 occ:1.00 OD2 E:ASP44 2.0 40.8 1.0 NE2 E:HIS98 2.1 42.2 1.0 SG E:CYS42 2.3 39.9 1.0 SG E:CYS101 2.3 41.7 1.0 CE1 E:HIS98 2.7 40.8 1.0 CG E:ASP44 2.8 41.8 1.0 OD1 E:ASP44 3.0 42.6 1.0 CD2 E:HIS98 3.2 43.1 1.0 CB E:CYS101 3.3 41.9 1.0 CB E:CYS42 3.3 39.2 1.0 CA E:CYS101 3.6 42.1 1.0 ND1 E:HIS98 3.8 41.8 1.0 N E:GLY102 3.9 42.1 1.0 C E:CYS101 4.0 41.9 1.0 CG E:HIS98 4.1 42.4 1.0 CB E:ASP44 4.1 42.2 1.0 N E:GLY103 4.3 42.5 1.0 C E:ASP44 4.3 43.5 1.0 N E:ASP44 4.4 41.4 1.0 CA E:ASP44 4.4 42.7 1.0 O E:HOH242 4.4 48.3 1.0 N E:SER45 4.5 44.8 1.0 O E:ASP44 4.7 44.5 1.0 CA E:CYS42 4.7 39.1 1.0 OG E:SER45 4.8 48.7 1.0 N E:ALA67 4.9 37.5 1.0 CA E:GLY102 4.9 42.2 1.0 O E:CYS101 4.9 41.7 1.0 C E:CYS42 5.0 39.2 1.0 N E:CYS101 5.0 42.4 1.0 CA E:ALA67 5.0 37.7 1.0

Zinc binding site 6 out of 6 in the H. Influenzae Beta-Carbonic Anhydrase, Variant Y181F


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 6 of H. Influenzae Beta-Carbonic Anhydrase, Variant Y181F within 5.0Å range: probe atom residue distance (Å) B Occ F:Zn230 b:43.9 occ:1.00 OD2 F:ASP44 2.0 44.3 1.0 NE2 F:HIS98 2.1 41.7 1.0 SG F:CYS101 2.3 42.4 1.0 SG F:CYS42 2.3 38.2 1.0 CG F:ASP44 2.8 42.7 1.0 CE1 F:HIS98 2.9 40.3 1.0 OD1 F:ASP44 3.0 42.7 1.0 CD2 F:HIS98 3.0 41.3 1.0 CB F:CYS101 3.3 42.4 1.0 CB F:CYS42 3.3 39.5 1.0 CA F:CYS101 3.5 42.1 1.0 N F:GLY102 4.0 41.9 1.0 ND1 F:HIS98 4.0 40.9 1.0 C F:CYS101 4.1 42.1 1.0 CG F:HIS98 4.1 41.0 1.0 CB F:ASP44 4.1 43.0 1.0 N F:SER45 4.2 44.2 1.0 C F:ASP44 4.3 44.0 1.0 O F:HOH272 4.4 33.0 1.0 N F:GLY103 4.4 41.9 1.0 N F:ASP44 4.4 43.3 1.0 CA F:ASP44 4.5 43.5 1.0 CA F:CYS42 4.7 39.5 1.0 O F:ASP44 4.8 44.3 1.0 N F:CYS101 4.9 42.0 1.0 CA F:SER45 4.9 45.1 1.0 N F:ALA67 4.9 36.2 1.0 C F:CYS42 4.9 40.5 1.0 O F:CYS101 5.0 42.4 1.0 CA F:ALA67 5.0 36.5 1.0

R.S.Rowlett, C.Tu, J.Lee, A.G.Herman, D.A.Chapnick, S.H.Shah, P.C.Gareiss. Allosteric Site Variants of Haemophilus Influenzae Beta-Carbonic Anhydrase. Biochemistry V. 48 6146 2009.
ISSN: ISSN 0006-2960
PubMed: 19459702
DOI: 10.1021/BI900663H