Chlorine in PDB 2qee: Crystal Structure of Putative Amidohydrolase BH0493 From Bacillus Halodurans C-125

The structure of Crystal Structure of Putative Amidohydrolase BH0493 From Bacillus Halodurans C-125, PDB code: 2qee was solved by V.N.Malashkevich, R.Toro, S.Wasserman, J.M.Sauder, S.K.Burley, S.C.Almo, New York Sgx Research Center For Structural Genomics (Nysgxrc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.99 / 1.65
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	121.995, 122.208, 127.582, 78.85, 78.95, 80.92
R / Rfree (%)	18.7 / 22.4

The structure of Crystal Structure of Putative Amidohydrolase BH0493 From Bacillus Halodurans C-125 also contains other interesting chemical elements:

Magnesium	(Mg)	4 atoms
Zinc	(Zn)	12 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Putative Amidohydrolase BH0493 From Bacillus Halodurans C-125 (pdb code 2qee). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 16 binding sites of Chlorine where determined in the Crystal Structure of Putative Amidohydrolase BH0493 From Bacillus Halodurans C-125, PDB code: 2qee:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 16 in the Crystal Structure of Putative Amidohydrolase BH0493 From Bacillus Halodurans C-125


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 Putative Amidohydrolase BH0493 From Bacillus Halodurans C-125 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl5001 b:13.4 occ:1.00 NZ C:LYS278 3.1 13.8 1.0 NZ A:LYS278 3.2 12.9 1.0 NZ B:LYS278 3.2 16.0 1.0 CG C:GLU304 3.6 13.4 1.0 CG A:GLU304 3.6 14.2 1.0 CG B:GLU304 3.6 13.2 1.0 CB A:GLU304 3.7 15.7 1.0 CB C:GLU304 3.7 12.8 1.0 CB B:GLU304 3.7 12.4 1.0 CD A:LYS278 3.7 12.3 1.0 CD B:LYS278 3.7 13.5 1.0 CD C:LYS278 3.7 15.7 1.0 CE B:LYS278 3.8 14.4 1.0 CE C:LYS278 3.8 14.8 1.0 CE A:LYS278 3.9 13.0 1.0 O A:HOH5025 4.8 14.5 1.0 O C:HOH5036 4.8 14.7 1.0 O B:HOH5052 4.9 15.0 1.0 O C:HOH5146 4.9 25.9 1.0 O A:HOH5095 4.9 25.4 1.0 CA C:GLU304 5.0 11.7 1.0 CA A:GLU304 5.0 14.4 1.0 CD C:GLU304 5.0 16.3 1.0 CD A:GLU304 5.0 14.5 1.0 O C:GLU304 5.0 14.4 1.0

Chlorine binding site 2 out of 16 in the Crystal Structure of Putative Amidohydrolase BH0493 From Bacillus Halodurans C-125


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 Putative Amidohydrolase BH0493 From Bacillus Halodurans C-125 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl5006 b:27.5 occ:1.00 NZ A:LYS315 3.1 20.4 1.0 NH2 A:ARG314 3.1 20.5 1.0 NE A:ARG314 3.4 18.6 1.0 O B:HOH5226 3.7 35.1 1.0 CE1 B:PHE327 3.7 20.9 1.0 CZ A:ARG314 3.7 21.7 1.0 NE1 B:TRP326 4.0 25.8 1.0 CZ B:PHE327 4.1 17.1 1.0 CE A:LYS315 4.1 19.7 1.0 CB B:ALA53 4.1 19.1 1.0 ND1 B:HIS49 4.1 27.1 1.0 O B:ALA272 4.3 25.2 1.0 CE1 B:HIS49 4.4 24.4 1.0 CA B:TYR50 4.5 22.7 1.0 CA B:ALA272 4.5 27.0 1.0 CD A:ARG314 4.6 17.7 1.0 O B:HIS49 4.6 22.2 1.0 CB B:ALA272 4.7 27.8 1.0 C B:ALA272 4.7 25.1 1.0 CD1 B:TYR50 4.7 28.2 1.0 CB A:ARG314 4.9 16.2 1.0 CE2 B:TRP326 4.9 17.9 1.0 CD1 B:PHE327 4.9 18.7 1.0 CD1 B:TRP326 4.9 24.5 1.0 N B:TYR50 5.0 22.4 1.0 C B:HIS49 5.0 21.9 1.0

Chlorine binding site 3 out of 16 in the Crystal Structure of Putative Amidohydrolase BH0493 From Bacillus Halodurans C-125


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 Putative Amidohydrolase BH0493 From Bacillus Halodurans C-125 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl5010 b:24.5 occ:1.00 NZ B:LYS315 3.1 20.0 1.0 NH2 B:ARG314 3.3 19.4 1.0 NE B:ARG314 3.4 16.2 1.0 CE1 C:PHE327 3.6 18.6 1.0 O C:HOH5128 3.6 26.7 1.0 CZ B:ARG314 3.8 17.4 1.0 NE1 C:TRP326 3.9 23.9 1.0 CZ C:PHE327 4.0 19.0 1.0 CB C:ALA53 4.1 16.4 1.0 ND1 C:HIS49 4.2 27.9 1.0 CE B:LYS315 4.2 17.7 1.0 O C:ALA272 4.4 21.9 1.0 CA C:TYR50 4.5 20.0 1.0 CA C:ALA272 4.5 22.3 1.0 CE1 C:HIS49 4.5 20.6 1.0 CD B:ARG314 4.6 15.3 1.0 O C:HIS49 4.7 20.4 1.0 C C:ALA272 4.7 21.9 1.0 CD1 C:PHE327 4.8 18.5 1.0 CE2 C:TRP326 4.8 22.4 1.0 CD1 C:TYR50 4.8 25.3 1.0 CD1 C:TRP326 4.8 22.2 1.0 CB B:ARG314 4.9 13.1 1.0 CB C:ALA272 4.9 22.5 1.0 CZ2 C:TRP326 5.0 22.3 1.0

Chlorine binding site 4 out of 16 in the Crystal Structure of Putative Amidohydrolase BH0493 From Bacillus Halodurans C-125


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 Putative Amidohydrolase BH0493 From Bacillus Halodurans C-125 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl5011 b:25.9 occ:1.00 NZ C:LYS315 3.0 19.6 1.0 NH2 C:ARG314 3.2 17.1 1.0 NE C:ARG314 3.3 13.0 1.0 O A:HOH5100 3.5 26.6 1.0 CE1 A:PHE327 3.7 16.7 1.0 CZ C:ARG314 3.7 17.2 1.0 NE1 A:TRP326 3.9 30.4 1.0 CB A:ALA53 4.0 15.6 1.0 CE C:LYS315 4.0 21.6 1.0 CZ A:PHE327 4.1 16.0 1.0 ND1 A:HIS49 4.2 25.1 1.0 O A:ALA272 4.3 24.1 1.0 CA A:ALA272 4.5 23.1 1.0 CA A:TYR50 4.5 21.6 1.0 CD C:ARG314 4.5 14.2 1.0 CE1 A:HIS49 4.5 24.7 1.0 C A:ALA272 4.7 22.8 1.0 O A:HIS49 4.8 19.1 1.0 CE2 A:TRP326 4.8 26.7 1.0 CB C:ARG314 4.9 15.3 1.0 CB A:ALA272 4.9 24.1 1.0 CD1 A:PHE327 4.9 16.6 1.0 CD1 A:TYR50 4.9 30.0 1.0 CD1 A:TRP326 4.9 26.1 1.0 CZ2 A:TRP326 4.9 27.8 1.0

Chlorine binding site 5 out of 16 in the Crystal Structure of Putative Amidohydrolase BH0493 From Bacillus Halodurans C-125


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Putative Amidohydrolase BH0493 From Bacillus Halodurans C-125 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl5002 b:14.8 occ:1.00 NZ D:LYS278 3.1 13.0 1.0 NZ F:LYS278 3.2 13.6 1.0 NZ E:LYS278 3.2 12.7 1.0 CG E:GLU304 3.6 13.3 1.0 CG D:GLU304 3.6 15.3 1.0 CG F:GLU304 3.6 14.4 1.0 CB E:GLU304 3.6 10.9 1.0 CB F:GLU304 3.7 14.8 1.0 CB D:GLU304 3.7 14.3 1.0 CD E:LYS278 3.7 13.4 1.0 CD F:LYS278 3.7 13.7 1.0 CD D:LYS278 3.8 13.9 1.0 CE E:LYS278 3.8 16.4 1.0 CE D:LYS278 3.8 15.3 1.0 CE F:LYS278 3.9 16.2 1.0 O D:HOH5055 4.8 14.4 1.0 O F:HOH5049 4.8 16.2 1.0 O E:HOH5033 4.8 14.2 1.0 O E:HOH5169 4.9 26.5 1.0 CA E:GLU304 4.9 12.6 1.0 O F:HOH5169 4.9 27.3 1.0 CD E:GLU304 5.0 14.5 1.0 CA D:GLU304 5.0 14.4 1.0 CA F:GLU304 5.0 15.0 1.0 CD F:GLU304 5.0 16.8 1.0 O F:GLU304 5.0 13.8 1.0 CD D:GLU304 5.0 14.3 1.0

Chlorine binding site 6 out of 16 in the Crystal Structure of Putative Amidohydrolase BH0493 From Bacillus Halodurans C-125


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Putative Amidohydrolase BH0493 From Bacillus Halodurans C-125 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl5005 b:27.1 occ:1.00 NZ D:LYS315 3.0 18.6 1.0 NH2 D:ARG314 3.3 19.5 1.0 NE D:ARG314 3.5 18.3 1.0 O E:HOH5120 3.5 30.8 1.0 CE1 E:PHE327 3.6 16.9 1.0 CZ D:ARG314 3.8 18.2 1.0 NE1 E:TRP326 4.0 29.7 1.0 ND1 E:HIS49 4.0 26.3 1.0 CB E:ALA53 4.1 18.7 1.0 CZ E:PHE327 4.1 14.4 1.0 CE D:LYS315 4.1 19.6 1.0 O E:ALA272 4.2 25.0 1.0 CE1 E:HIS49 4.3 25.8 1.0 CA E:ALA272 4.5 24.9 1.0 CA E:TYR50 4.6 22.2 1.0 C E:ALA272 4.6 24.5 1.0 O E:HIS49 4.6 22.2 1.0 CD D:ARG314 4.7 17.7 1.0 CB E:ALA272 4.8 24.7 1.0 CD1 E:PHE327 4.8 17.0 1.0 CD1 E:TYR50 4.8 23.4 1.0 CE2 E:TRP326 4.9 25.1 1.0 CB D:ARG314 4.9 16.6 1.0 CD1 E:TRP326 4.9 27.8 1.0 CZ2 E:TRP326 5.0 25.5 1.0

Chlorine binding site 7 out of 16 in the Crystal Structure of Putative Amidohydrolase BH0493 From Bacillus Halodurans C-125


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Putative Amidohydrolase BH0493 From Bacillus Halodurans C-125 within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl5008 b:24.9 occ:1.00 NZ E:LYS315 3.2 17.4 1.0 NH2 E:ARG314 3.2 20.6 1.0 NE E:ARG314 3.4 15.2 1.0 O F:HOH5093 3.5 28.4 1.0 CE1 F:PHE327 3.7 18.2 1.0 CZ E:ARG314 3.8 16.9 1.0 NE1 F:TRP326 3.9 24.0 1.0 ND1 F:HIS49 4.1 26.4 1.0 CZ F:PHE327 4.1 15.6 1.0 CB F:ALA53 4.1 15.6 1.0 CE E:LYS315 4.1 15.8 1.0 O F:ALA272 4.3 20.5 1.0 CE1 F:HIS49 4.3 23.7 1.0 CA F:TYR50 4.5 19.6 1.0 CA F:ALA272 4.5 23.9 1.0 CD E:ARG314 4.6 14.9 1.0 O F:HIS49 4.6 20.1 1.0 C F:ALA272 4.7 21.7 1.0 CD1 F:TYR50 4.7 27.7 1.0 CD1 F:PHE327 4.8 17.4 1.0 CE2 F:TRP326 4.9 21.9 1.0 CB E:ARG314 4.9 15.1 1.0 CD1 F:TRP326 4.9 24.6 1.0 CB F:ALA272 4.9 23.5 1.0 CG F:TYR50 5.0 19.4 1.0

Chlorine binding site 8 out of 16 in the Crystal Structure of Putative Amidohydrolase BH0493 From Bacillus Halodurans C-125


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Putative Amidohydrolase BH0493 From Bacillus Halodurans C-125 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl5016 b:27.9 occ:1.00 NZ F:LYS315 3.1 20.9 1.0 NH2 F:ARG314 3.2 20.8 1.0 NE F:ARG314 3.4 16.8 1.0 O D:HOH5225 3.5 38.1 1.0 CE1 D:PHE327 3.7 20.9 1.0 CZ F:ARG314 3.8 19.6 1.0 NE1 D:TRP326 3.9 31.8 1.0 CB D:ALA53 4.1 19.7 1.0 CE F:LYS315 4.1 28.1 1.0 ND1 D:HIS49 4.2 30.9 1.0 CZ D:PHE327 4.2 17.7 1.0 O D:ALA272 4.2 28.2 1.0 CA D:ALA272 4.5 26.9 1.0 CE1 D:HIS49 4.5 30.6 1.0 CA D:TYR50 4.6 23.9 1.0 CD F:ARG314 4.6 17.3 1.0 C D:ALA272 4.7 27.2 1.0 O D:HIS49 4.7 23.4 1.0 CE2 D:TRP326 4.8 28.7 1.0 CB D:ALA272 4.8 25.4 1.0 CD1 D:PHE327 4.8 18.0 1.0 CD1 D:TRP326 4.9 29.4 1.0 CD1 D:TYR50 4.9 29.7 1.0 CB F:ARG314 4.9 17.2 1.0 CZ2 D:TRP326 4.9 29.7 1.0

Chlorine binding site 9 out of 16 in the Crystal Structure of Putative Amidohydrolase BH0493 From Bacillus Halodurans C-125


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Putative Amidohydrolase BH0493 From Bacillus Halodurans C-125 within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl5003 b:14.5 occ:1.00 NZ G:LYS278 3.1 13.7 1.0 NZ H:LYS278 3.2 15.1 1.0 NZ I:LYS278 3.2 16.1 1.0 CG G:GLU304 3.6 15.1 1.0 CG I:GLU304 3.6 14.5 1.0 CG H:GLU304 3.6 15.4 1.0 CB H:GLU304 3.6 14.7 1.0 CB I:GLU304 3.7 14.6 1.0 CB G:GLU304 3.7 13.2 1.0 CD I:LYS278 3.8 17.3 1.0 CD H:LYS278 3.8 13.8 1.0 CD G:LYS278 3.8 16.9 1.0 CE H:LYS278 3.9 16.9 1.0 CE G:LYS278 3.9 18.4 1.0 CE I:LYS278 3.9 18.3 1.0 O G:HOH5042 4.8 17.7 1.0 O I:HOH5046 4.8 15.9 1.0 O H:HOH5074 4.8 16.0 1.0 O G:HOH5097 4.9 24.7 1.0 O I:HOH5099 4.9 31.2 1.0 O H:HOH5163 4.9 24.6 1.0 CA G:GLU304 4.9 15.0 1.0 CD I:GLU304 5.0 20.3 1.0 CD G:GLU304 5.0 18.4 1.0 CA H:GLU304 5.0 15.0 1.0 CD H:GLU304 5.0 18.0 1.0 CA I:GLU304 5.0 13.0 1.0

Chlorine binding site 10 out of 16 in the Crystal Structure of Putative Amidohydrolase BH0493 From Bacillus Halodurans C-125


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of Putative Amidohydrolase BH0493 From Bacillus Halodurans C-125 within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl5007 b:28.6 occ:1.00 NZ G:LYS315 3.0 22.7 1.0 NH2 G:ARG314 3.2 22.5 1.0 NE G:ARG314 3.4 20.4 1.0 O H:HOH5104 3.6 31.8 1.0 CE1 H:PHE327 3.7 20.3 1.0 CZ G:ARG314 3.8 23.0 1.0 NE1 H:TRP326 3.9 26.7 1.0 CE G:LYS315 4.1 24.0 1.0 CB H:ALA53 4.1 18.7 1.0 ND1 H:HIS49 4.1 25.9 1.0 CZ H:PHE327 4.2 17.7 1.0 O H:ALA272 4.3 24.5 1.0 CE1 H:HIS49 4.4 24.9 1.0 CA H:ALA272 4.5 28.4 1.0 CA H:TYR50 4.5 24.4 1.0 CD G:ARG314 4.6 17.1 1.0 O H:HIS49 4.6 22.9 1.0 C H:ALA272 4.7 26.6 1.0 CD1 H:TYR50 4.7 26.1 1.0 CE2 H:TRP326 4.8 26.6 1.0 CD1 H:TRP326 4.8 26.5 1.0 CD1 H:PHE327 4.8 18.4 1.0 CB H:ALA272 4.9 28.0 1.0 CB G:ARG314 4.9 21.2 1.0 CZ2 H:TRP326 5.0 24.2 1.0

V.N.Malashkevich, R.Toro, S.Wasserman, J.M.Sauder, S.K.Burley, S.C.Almo. Crystal Structure of Putative Amidohydrolase BH0493 From Bacillus Halodurans C-125. To Be Published.