Chlorine in PDB 1jv0: The Crystal Structure of the Zinc(II) Adduct of the Cai Michigan 1 Variant

All present enzymatic activity of The Crystal Structure of the Zinc(II) Adduct of the Cai Michigan 1 Variant:
4.2.1.1;

The structure of The Crystal Structure of the Zinc(II) Adduct of the Cai Michigan 1 Variant, PDB code: 1jv0 was solved by F.Briganti, M.Ferraroni, W.R.Chegwidden, A.Scozzafava, C.T.Supuran, S.Tilli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.681, 71.356, 120.909, 90.00, 90.00, 90.00
R / Rfree (%)	19.7 / 27.7

The structure of The Crystal Structure of the Zinc(II) Adduct of the Cai Michigan 1 Variant also contains other interesting chemical elements:

Zinc

(Zn)

6 atoms

The binding sites of Chlorine atom in the The Crystal Structure of the Zinc(II) Adduct of the Cai Michigan 1 Variant (pdb code 1jv0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the The Crystal Structure of the Zinc(II) Adduct of the Cai Michigan 1 Variant, PDB code: 1jv0:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the The Crystal Structure of the Zinc(II) Adduct of the Cai Michigan 1 Variant


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure of the Zinc(II) Adduct of the Cai Michigan 1 Variant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl263 b:27.4 occ:1.00 ZN A:ZN262 2.3 22.1 1.0 O A:HOH290 2.7 30.4 1.0 NE A:ARG67 3.3 19.5 1.0 NE2 A:HIS200 3.4 18.8 1.0 O A:HOH282 3.5 13.2 1.0 CE1 A:HIS64 3.7 13.3 1.0 NH2 A:ARG67 3.7 19.3 1.0 O A:HOH296 3.8 22.1 1.0 NE2 A:HIS94 3.8 4.3 1.0 CD2 A:HIS94 3.8 6.5 1.0 CE1 A:HIS94 3.9 7.7 1.0 CG A:HIS94 3.9 9.6 1.0 ND1 A:HIS94 3.9 8.9 1.0 CD2 A:HIS200 3.9 20.1 1.0 CZ A:ARG67 3.9 20.6 1.0 ND1 A:HIS64 4.1 15.0 1.0 CB A:SER65 4.1 10.7 1.0 OG A:SER65 4.4 12.7 1.0 CD A:ARG67 4.4 17.3 1.0 CG A:ARG67 4.4 14.9 1.0 CE1 A:HIS200 4.5 18.8 1.0 CB A:HIS94 4.6 9.5 1.0 O A:HOH411 4.8 46.5 1.0 NE2 A:HIS64 4.8 14.9 1.0 O2 A:EDO265 4.9 40.2 1.0 ZN A:ZN261 4.9 14.1 1.0

Chlorine binding site 2 out of 3 in the The Crystal Structure of the Zinc(II) Adduct of the Cai Michigan 1 Variant


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structure of the Zinc(II) Adduct of the Cai Michigan 1 Variant within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl263 b:19.1 occ:1.00 ZN B:ZN262 2.2 20.7 1.0 O B:HOH1384 3.1 27.5 1.0 NE B:ARG67 3.3 21.2 1.0 O B:HOH1275 3.4 5.2 1.0 NE2 B:HIS200 3.5 16.4 1.0 NE2 B:HIS64 3.6 10.2 1.0 O B:HOH1465 3.7 43.9 1.0 NE2 B:HIS94 3.7 8.7 1.0 CD2 B:HIS94 3.7 7.9 1.0 NH2 B:ARG67 3.7 20.5 1.0 CE1 B:HIS94 3.9 8.9 1.0 CZ B:ARG67 3.9 22.4 1.0 O B:HOH1379 3.9 21.4 1.0 CG B:HIS94 3.9 9.0 1.0 ND1 B:HIS94 3.9 9.2 1.0 CD2 B:HIS64 4.0 7.7 1.0 CD2 B:HIS200 4.1 15.0 1.0 CB B:SER65 4.1 10.9 1.0 CD B:ARG67 4.5 17.0 1.0 OG B:SER65 4.5 13.0 1.0 CG B:ARG67 4.6 16.4 1.0 CB B:HIS94 4.6 8.3 1.0 CE1 B:HIS200 4.7 15.1 1.0 CE1 B:HIS64 4.8 7.5 1.0 ZN B:ZN261 4.8 12.4 1.0 CE1 B:HIS96 4.9 7.9 1.0 NE2 B:HIS96 4.9 9.1 1.0

Chlorine binding site 3 out of 3 in the The Crystal Structure of the Zinc(II) Adduct of the Cai Michigan 1 Variant


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Crystal Structure of the Zinc(II) Adduct of the Cai Michigan 1 Variant within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1266 b:43.7 occ:0.50 O B:HOH1470 1.8 32.0 1.0 OE1 B:GLN242 2.8 33.0 1.0 ZN B:ZN264 2.9 29.3 0.5 O B:HOH1467 3.2 52.1 1.0 NE2 B:HIS243 3.3 24.9 1.0 O B:HOH1402 3.5 39.2 1.0 O B:HOH1292 3.5 20.4 1.0 CD2 B:HIS243 3.7 23.7 1.0 O B:HOH1426 3.7 40.4 1.0 CD B:GLN242 3.7 28.5 1.0 CB B:GLN242 3.8 20.5 1.0 CG B:GLN242 4.2 26.9 1.0 O B:HOH1340 4.3 21.4 1.0 CE1 B:HIS243 4.5 24.4 1.0 NE2 B:GLN242 4.8 30.6 1.0 CG B:HIS243 4.9 22.7 1.0 CA B:GLN242 5.0 19.2 1.0

M.Ferraroni, S.Tilli, F.Briganti, W.R.Chegwidden, C.T.Supuran, K.E.Wiebauer, R.E.Tashian, A.Scozzafava. Crystal Structure of A Zinc-Activated Variant of Human Carbonic Anhydrase I, Ca I Michigan 1: Evidence For A Second Zinc Binding Site Involving Arginine Coordination Biochemistry V. 41 6237 2002.
ISSN: ISSN 0006-2960
PubMed: 12009884
DOI: 10.1021/BI0120446