Chlorine in PDB 4hcd: Crystal Structure of D-Glucarate Dehydratase From Agrobacterium Tumefaciens Complexed with Magnesium

The structure of Crystal Structure of D-Glucarate Dehydratase From Agrobacterium Tumefaciens Complexed with Magnesium, PDB code: 4hcd was solved by A.A.Fedorov, E.V.Fedorov, A.Sakai, C.Millikin, J.A.Gerlt, S.C.Almo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.91 / 1.70
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	118.733, 118.733, 133.199, 90.00, 90.00, 90.00
R / Rfree (%)	15.3 / 18.5

The structure of Crystal Structure of D-Glucarate Dehydratase From Agrobacterium Tumefaciens Complexed with Magnesium also contains other interesting chemical elements:

Magnesium	(Mg)	3 atoms
Sodium	(Na)	2 atoms

The binding sites of Chlorine atom in the Crystal Structure of D-Glucarate Dehydratase From Agrobacterium Tumefaciens Complexed with Magnesium (pdb code 4hcd). 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 D-Glucarate Dehydratase From Agrobacterium Tumefaciens Complexed with Magnesium, PDB code: 4hcd:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of D-Glucarate Dehydratase From Agrobacterium Tumefaciens Complexed with Magnesium


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 D-Glucarate Dehydratase From Agrobacterium Tumefaciens Complexed with Magnesium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:12.4 occ:1.00 O A:HOH979 3.2 18.0 1.0 NH2 A:ARG163 3.3 9.8 1.0 N A:MSE353 3.3 8.7 1.0 NH2 A:ARG330 3.4 9.9 1.0 CD1 A:LEU349 3.5 15.0 1.0 CA A:PRO352 3.8 6.9 1.0 CG A:ASP340 3.8 20.5 1.0 O A:MSE353 3.8 9.4 1.0 OD2 A:ASP340 3.9 19.2 1.0 OD1 A:ASP340 4.0 17.4 1.0 C A:PRO352 4.0 9.4 1.0 CB A:ASP340 4.2 12.1 1.0 CB A:PRO352 4.3 8.8 1.0 CA A:MSE353 4.3 8.6 1.0 CZ A:ARG330 4.4 10.4 1.0 C A:MSE353 4.5 9.2 1.0 O A:HOH995 4.5 28.8 1.0 CZ A:ARG163 4.6 8.2 1.0 CB A:MSE353 4.7 5.9 1.0 NH1 A:ARG330 4.8 8.0 1.0 CA A:ASP340 4.9 12.5 1.0 O A:HOH617 4.9 17.5 1.0 CG A:LEU349 5.0 11.6 1.0 O A:ASP351 5.0 8.4 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of D-Glucarate Dehydratase From Agrobacterium Tumefaciens Complexed with Magnesium


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 D-Glucarate Dehydratase From Agrobacterium Tumefaciens Complexed with Magnesium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:21.4 occ:1.00 O A:HOH780 3.2 30.0 1.0 N A:PHE373 3.3 11.7 1.0 NZ A:LYS347 3.3 23.1 1.0 CE A:LYS347 3.6 24.8 1.0 N A:THR374 3.6 15.2 1.0 OG1 A:THR374 3.7 18.6 1.0 CB A:PHE373 3.9 10.4 1.0 CA A:PHE373 4.0 13.6 1.0 OD1 A:ASP372 4.0 12.8 1.0 C A:ASP372 4.1 12.4 1.0 O A:ILE371 4.1 10.9 1.0 CA A:ASP372 4.2 11.7 1.0 CD1 A:PHE373 4.2 12.0 1.0 C A:PHE373 4.3 12.3 1.0 CB A:THR374 4.3 16.3 1.0 O A:HOH880 4.5 23.6 1.0 CG A:PHE373 4.5 14.3 1.0 CA A:THR374 4.6 15.9 1.0 CG A:ASP372 4.9 19.8 1.0 C A:ILE371 5.0 10.5 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of D-Glucarate Dehydratase From Agrobacterium Tumefaciens Complexed with Magnesium


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 D-Glucarate Dehydratase From Agrobacterium Tumefaciens Complexed with Magnesium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:13.7 occ:1.00 O A:HOH882 2.9 27.1 1.0 O A:HOH976 3.2 17.4 1.0 N A:HIS60 3.3 7.9 1.0 CD A:PRO59 3.7 8.0 1.0 CG A:ARG58 3.7 7.9 1.0 CB A:HIS60 3.8 13.4 1.0 N A:PRO59 3.8 8.4 1.0 CB A:PRO59 3.9 8.8 1.0 CD A:ARG58 3.9 10.7 1.0 CB A:ARG58 4.0 8.7 1.0 CA A:HIS60 4.1 9.4 1.0 C A:PRO59 4.2 7.9 1.0 CA A:PRO59 4.2 7.4 1.0 CG A:PRO59 4.2 8.3 1.0 NE A:ARG58 4.2 7.2 1.0 C A:ARG58 4.4 8.1 1.0 CA A:ARG58 4.8 7.3 1.0 O A:HOH934 4.9 32.0 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of D-Glucarate Dehydratase From Agrobacterium Tumefaciens Complexed with Magnesium


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 D-Glucarate Dehydratase From Agrobacterium Tumefaciens Complexed with Magnesium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:24.7 occ:1.00 O A:HOH516 2.9 7.3 1.0 O A:HOH591 3.0 10.4 1.0 O A:HOH660 3.1 18.4 1.0 O A:HOH828 3.2 23.3 1.0 O A:HOH625 3.4 17.3 1.0 CB A:TYR339 3.8 10.1 1.0 N A:TYR339 3.9 9.9 1.0 CD2 A:LEU333 3.9 7.9 1.0 O A:LEU337 4.0 15.1 1.0 O A:HOH999 4.3 26.5 1.0 CB A:LEU333 4.4 5.6 1.0 CG A:LEU333 4.5 7.2 1.0 CA A:TYR339 4.5 10.2 1.0 CD1 A:LEU333 4.5 7.8 1.0 CD2 A:LEU160 4.7 8.1 1.0 CZ A:PHE156 4.7 7.7 1.0 O A:HIS334 4.8 7.0 1.0 C A:GLU338 4.9 10.2 1.0 CA A:GLU338 4.9 13.8 1.0

A.A.Fedorov, E.V.Fedorov, A.Sakai, C.Millikin, J.A.Gerlt, S.C.Almo. Crystal Structure of D-Glucarate Dehydratase From Agrobacterium Tumefaciens Complexed with Magnesium To Be Published.