Chlorine in PDB 2gge: Crystal Structure of Mandelate Racemase/Muconate Lactonizing Enzyme From Bacillus Subtilis Complexed with Mg++ at 1.8 A

The structure of Crystal Structure of Mandelate Racemase/Muconate Lactonizing Enzyme From Bacillus Subtilis Complexed with Mg++ at 1.8 A, PDB code: 2gge was solved by V.N.Malashkevich, J.M.Sauder, K.D.Schwinn, S.Emtage, D.A.Thompson, M.E.Rutter, M.Dickey, C.Groshong, K.T.Bain, J.M.Adams, C.Reyes, I.Rooney, A.Powell, A.Boice, T.Gheyi, S.Ozyurt, S.Atwell, S.R.Wasserman, S.K.Burley, A.Sali, P.Babbitt, U.Pieper, J.A.Gerlt, S.C.Almo, New York Sgx Researchcenter For Structural Genomics (Nysgxrc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.95 / 1.89
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	112.417, 110.654, 129.308, 90.00, 105.77, 90.00
R / Rfree (%)	18.9 / 25.3

The structure of Crystal Structure of Mandelate Racemase/Muconate Lactonizing Enzyme From Bacillus Subtilis Complexed with Mg++ at 1.8 A also contains other interesting chemical elements:

Magnesium

(Mg)

8 atoms

The binding sites of Chlorine atom in the Crystal Structure of Mandelate Racemase/Muconate Lactonizing Enzyme From Bacillus Subtilis Complexed with Mg++ at 1.8 A (pdb code 2gge). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Mandelate Racemase/Muconate Lactonizing Enzyme From Bacillus Subtilis Complexed with Mg++ at 1.8 A, PDB code: 2gge:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Mandelate Racemase/Muconate Lactonizing Enzyme From Bacillus Subtilis Complexed with Mg++ at 1.8 A


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 Mandelate Racemase/Muconate Lactonizing Enzyme From Bacillus Subtilis Complexed with Mg++ at 1.8 A within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1801 b:23.8 occ:1.00 O B:HOH486 3.1 25.9 1.0 N D:ALA373 3.2 18.9 1.0 O D:HOH2027 3.4 17.6 1.0 N D:GLY376 3.6 23.4 1.0 CA D:SER372 3.9 19.0 1.0 CB D:GLU375 3.9 21.5 1.0 C D:ALA373 3.9 17.4 1.0 CA D:ALA373 4.0 16.4 1.0 N D:GLU375 4.0 18.9 1.0 O D:ALA373 4.0 17.3 1.0 C D:SER372 4.0 19.4 1.0 CB D:SER372 4.2 17.8 1.0 CA D:GLU375 4.3 20.5 1.0 C D:GLU375 4.3 21.9 1.0 CB D:ALA373 4.4 13.5 1.0 CA D:GLY376 4.4 26.0 1.0 OG D:SER372 4.5 21.2 1.0 N D:TYR374 4.5 17.6 1.0 CG D:GLU375 4.7 19.8 1.0 O D:GLY371 4.9 16.4 1.0 C D:TYR374 5.0 19.3 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Mandelate Racemase/Muconate Lactonizing Enzyme From Bacillus Subtilis Complexed with Mg++ at 1.8 A


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 Mandelate Racemase/Muconate Lactonizing Enzyme From Bacillus Subtilis Complexed with Mg++ at 1.8 A within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1802 b:28.4 occ:1.00 NE1 D:TRP54 2.9 14.1 1.0 N D:TYR374 3.4 17.6 1.0 CD B:ARG65 3.7 23.9 1.0 CB D:ALA373 3.8 13.5 1.0 CE2 D:TRP54 3.8 11.5 1.0 CD1 D:TRP54 3.8 14.8 1.0 CA D:TYR374 3.9 18.3 1.0 C D:ALA373 4.0 17.4 1.0 CA D:ALA373 4.0 16.4 1.0 O D:HOH1955 4.1 35.4 1.0 CB D:TYR374 4.1 16.5 1.0 CZ2 D:TRP54 4.1 11.0 1.0 NH1 B:ARG65 4.2 27.3 1.0 CB B:ARG65 4.4 15.6 1.0 O B:LYS64 4.4 15.5 1.0 NE B:ARG65 4.4 27.1 1.0 CG B:ARG65 4.4 20.9 1.0 OH D:TYR31 4.5 20.9 1.0 CZ B:ARG65 4.7 28.1 1.0 CD2 D:TYR374 4.8 24.8 1.0 ND1 D:HIS377 4.8 27.8 1.0 O D:ALA373 4.9 17.3 1.0 CG D:TYR374 5.0 22.7 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Mandelate Racemase/Muconate Lactonizing Enzyme From Bacillus Subtilis Complexed with Mg++ at 1.8 A


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 Mandelate Racemase/Muconate Lactonizing Enzyme From Bacillus Subtilis Complexed with Mg++ at 1.8 A within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl1803 b:29.9 occ:1.00 O G:HOH1833 2.9 19.5 1.0 NE2 G:GLN193 3.2 20.1 1.0 OD1 G:ASN244 3.7 27.5 1.0 CB G:ASN244 3.7 21.8 1.0 CD2 G:PHE222 4.0 27.6 1.0 CD G:GLN193 4.1 14.9 1.0 OE1 G:GLN193 4.1 16.8 1.0 CG G:ASN244 4.2 25.6 1.0 CB G:PHE222 4.6 23.6 1.0 CG G:PHE222 4.7 25.2 1.0 CE2 G:PHE222 4.8 28.0 1.0 CA G:ASN244 4.8 21.6 1.0 CE G:MET245 4.8 33.4 1.0 OE1 G:GLU218 5.0 21.7 1.0 N G:PHE222 5.0 20.8 1.0

V.N.Malashkevich, J.M.Sauder, K.D.Schwinn, S.Emtage, D.A.Thompson, M.E.Rutter, M.Dickey, C.Groshong, K.T.Bain, J.M.Adams, C.Reyes, I.Rooney, A.Powell, A.Boice, T.Gheyi, S.Ozyurt, S.Atwell, S.R.Wasserman, S.K.Burley, A.Sali, P.Babbitt, U.Pieper, J.A.Gerlt, S.C.Almo. Crystal Structure of Mandelate Racemase/Muconate Lactonizing Enzyme From Bacillus Subtilis Complexed with Mg++ at 1.8 A To Be Published.