Chlorine in PDB 3hk7: Crystal Structure of Uronate Isomerase From Bacillus Halodurans Complexed with Zinc and D-Arabinarate, Monoclinic Crystal Form

The structure of Crystal Structure of Uronate Isomerase From Bacillus Halodurans Complexed with Zinc and D-Arabinarate, Monoclinic Crystal Form, PDB code: 3hk7 was solved by A.A.Fedorov, E.V.Fedorov, T.T.Nguyen, F.M.Raushel, S.C.Almo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.99 / 2.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	274.823, 156.516, 185.959, 90.00, 116.20, 90.00
R / Rfree (%)	21.3 / 24.5

The structure of Crystal Structure of Uronate Isomerase From Bacillus Halodurans Complexed with Zinc and D-Arabinarate, Monoclinic Crystal Form also contains other interesting chemical elements:

Zinc	(Zn)	12 atoms
Sodium	(Na)	4 atoms

The binding sites of Chlorine atom in the Crystal Structure of Uronate Isomerase From Bacillus Halodurans Complexed with Zinc and D-Arabinarate, Monoclinic Crystal Form (pdb code 3hk7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Uronate Isomerase From Bacillus Halodurans Complexed with Zinc and D-Arabinarate, Monoclinic Crystal Form, PDB code: 3hk7:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Uronate Isomerase From Bacillus Halodurans Complexed with Zinc and D-Arabinarate, Monoclinic Crystal Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Uronate Isomerase From Bacillus Halodurans Complexed with Zinc and D-Arabinarate, Monoclinic Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl430 b:21.5 occ:1.00 NZ C:LYS278 3.0 18.9 1.0 NZ B:LYS278 3.2 18.7 1.0 NZ A:LYS278 3.3 19.7 1.0 CG B:GLU304 3.5 23.5 1.0 CG C:GLU304 3.5 17.8 1.0 CG A:GLU304 3.6 17.7 1.0 CD C:LYS278 3.6 20.1 1.0 CB C:GLU304 3.6 17.4 1.0 CD B:LYS278 3.7 21.7 1.0 CB B:GLU304 3.7 20.4 1.0 CB A:GLU304 3.7 19.1 1.0 CD A:LYS278 3.7 20.8 1.0 CE C:LYS278 3.8 21.4 1.0 CE B:LYS278 3.9 22.3 1.0 CE A:LYS278 3.9 19.2 1.0 O B:HOH1524 4.7 29.9 1.0 O B:HOH1461 4.8 32.7 1.0 CD B:GLU304 4.9 25.0 1.0 O A:HOH827 4.9 33.1 1.0 O C:HOH457 4.9 24.4 1.0 O C:HOH1582 4.9 28.0 1.0 CD C:GLU304 4.9 19.4 1.0 CA C:GLU304 4.9 18.0 1.0 O C:HOH521 5.0 20.7 1.0 CD A:GLU304 5.0 21.4 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Uronate Isomerase From Bacillus Halodurans Complexed with Zinc and D-Arabinarate, Monoclinic Crystal Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Uronate Isomerase From Bacillus Halodurans Complexed with Zinc and D-Arabinarate, Monoclinic Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl432 b:13.3 occ:1.00 NZ F:LYS278 3.0 17.0 1.0 NZ E:LYS278 3.1 15.2 1.0 NZ D:LYS278 3.1 14.7 1.0 CG F:GLU304 3.5 16.3 1.0 CG E:GLU304 3.5 18.6 1.0 CG D:GLU304 3.6 15.4 1.0 CB F:GLU304 3.6 16.7 1.0 CD E:LYS278 3.6 17.4 1.0 CB E:GLU304 3.6 14.8 1.0 CD F:LYS278 3.7 17.3 1.0 CD D:LYS278 3.7 17.0 1.0 CB D:GLU304 3.7 13.8 1.0 CE E:LYS278 3.8 16.2 1.0 CE F:LYS278 3.8 19.8 1.0 CE D:LYS278 3.9 16.4 1.0 O F:HOH440 4.8 18.3 1.0 O F:HOH1383 4.8 27.4 1.0 O F:HOH448 4.9 16.5 1.0 CD E:GLU304 4.9 20.7 1.0 CD F:GLU304 4.9 19.1 1.0 CA F:GLU304 4.9 17.4 1.0 O D:HOH994 4.9 31.5 1.0 CA E:GLU304 5.0 16.3 1.0 CA D:GLU304 5.0 14.3 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Uronate Isomerase From Bacillus Halodurans Complexed with Zinc and D-Arabinarate, Monoclinic Crystal Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Uronate Isomerase From Bacillus Halodurans Complexed with Zinc and D-Arabinarate, Monoclinic Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl431 b:21.7 occ:1.00 NZ I:LYS278 3.0 15.5 1.0 NZ H:LYS278 3.1 19.0 1.0 NZ G:LYS278 3.2 16.1 1.0 CG G:GLU304 3.6 20.4 1.0 CG H:GLU304 3.6 21.7 1.0 CD I:LYS278 3.6 18.7 1.0 CG I:GLU304 3.6 22.9 1.0 CD H:LYS278 3.7 19.2 1.0 CB G:GLU304 3.7 18.3 1.0 CB I:GLU304 3.7 22.9 1.0 CB H:GLU304 3.8 18.7 1.0 CD G:LYS278 3.8 19.0 1.0 CE I:LYS278 3.8 18.5 1.0 CE H:LYS278 3.8 18.0 1.0 CE G:LYS278 4.0 17.4 1.0 O H:HOH459 4.7 21.2 1.0 O I:HOH442 4.8 20.3 1.0 O G:HOH435 4.9 25.0 1.0 CD G:GLU304 5.0 22.2 1.0 O I:HOH1318 5.0 31.6 1.0 O I:GLU304 5.0 23.1 1.0 CD H:GLU304 5.0 22.3 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Uronate Isomerase From Bacillus Halodurans Complexed with Zinc and D-Arabinarate, Monoclinic Crystal Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Uronate Isomerase From Bacillus Halodurans Complexed with Zinc and D-Arabinarate, Monoclinic Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ J:Cl431 b:14.9 occ:1.00 NZ J:LYS278 3.0 19.1 1.0 NZ K:LYS278 3.0 16.3 1.0 NZ L:LYS278 3.3 14.5 1.0 CG J:GLU304 3.5 19.3 1.0 CG K:GLU304 3.6 15.6 1.0 CB J:GLU304 3.6 15.0 1.0 CG L:GLU304 3.6 18.4 1.0 CD J:LYS278 3.6 18.6 1.0 CD K:LYS278 3.7 17.0 1.0 CB K:GLU304 3.7 12.5 1.0 CB L:GLU304 3.7 18.9 1.0 CE J:LYS278 3.8 21.2 1.0 CE K:LYS278 3.8 16.2 1.0 CD L:LYS278 3.8 18.9 1.0 CE L:LYS278 4.0 16.4 1.0 O K:HOH1404 4.8 23.2 1.0 O J:HOH454 4.8 18.0 1.0 O L:HOH432 4.8 13.2 1.0 CD J:GLU304 4.9 20.9 1.0 CA J:GLU304 4.9 15.8 1.0 O L:HOH1180 5.0 33.4 1.0 O K:HOH452 5.0 20.0 1.0 CA K:GLU304 5.0 16.0 1.0

T.T.Nguyen, A.A.Fedorov, L.Williams, E.V.Fedorov, Y.Li, C.Xu, S.C.Almo, F.M.Raushel. The Mechanism of the Reaction Catalyzed By Uronate Isomerase Illustrates How An Isomerase May Have Evolved From A Hydrolase Within the Amidohydrolase Superfamily. Biochemistry V. 48 8879 2009.
ISSN: ISSN 0006-2960
PubMed: 19678710
DOI: 10.1021/BI901046X