Chlorine in PDB 3i76: The Crystal Structure of the Orthorhombic Form of the Putative Had- Hydrolase Yfnb From Bacillus Subtilis Bound to Magnesium Reveals Interdomain Movement

The structure of The Crystal Structure of the Orthorhombic Form of the Putative Had- Hydrolase Yfnb From Bacillus Subtilis Bound to Magnesium Reveals Interdomain Movement, PDB code: 3i76 was solved by J.B.Bonanno, M.Dickey, K.T.Bain, B.K.Tang, R.Romero, J.M.Sauder, S.K.Burley, S.C.Almo, New York Sgx Research Center For Structuralgenomics (Nysgxrc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	43.685, 67.964, 271.404, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 21.9

The structure of The Crystal Structure of the Orthorhombic Form of the Putative Had- Hydrolase Yfnb From Bacillus Subtilis Bound to Magnesium Reveals Interdomain Movement also contains other interesting chemical elements:

Magnesium

(Mg)

4 atoms

The binding sites of Chlorine atom in the The Crystal Structure of the Orthorhombic Form of the Putative Had- Hydrolase Yfnb From Bacillus Subtilis Bound to Magnesium Reveals Interdomain Movement (pdb code 3i76). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the The Crystal Structure of the Orthorhombic Form of the Putative Had- Hydrolase Yfnb From Bacillus Subtilis Bound to Magnesium Reveals Interdomain Movement, PDB code: 3i76:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the The Crystal Structure of the Orthorhombic Form of the Putative Had- Hydrolase Yfnb From Bacillus Subtilis Bound to Magnesium Reveals Interdomain Movement


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 Orthorhombic Form of the Putative Had- Hydrolase Yfnb From Bacillus Subtilis Bound to Magnesium Reveals Interdomain Movement within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1002 b:23.0 occ:1.00 O A:HOH246 3.1 16.3 1.0 O A:HOH276 3.2 34.1 1.0 N A:ASN123 3.2 12.8 1.0 NZ A:LYS155 3.2 14.6 1.0 O A:HOH284 3.3 14.2 1.0 OD1 A:ASP10 3.4 18.2 1.0 CE A:LYS155 3.4 19.2 1.0 O3 A:GOL243 3.6 23.2 1.0 CB A:ASN123 3.8 13.9 1.0 C3 A:GOL243 3.9 28.6 1.0 CA A:ASN123 4.0 13.3 1.0 CA A:THR122 4.0 13.0 1.0 OG1 A:THR122 4.0 14.8 1.0 C A:THR122 4.1 12.6 1.0 O A:HOH250 4.1 13.7 1.0 CG A:ASN123 4.2 16.7 1.0 O A:HOH345 4.4 27.5 1.0 O2 A:GOL243 4.4 29.1 1.0 N A:GLY124 4.4 13.5 1.0 CG A:ASP10 4.5 16.3 1.0 ND2 A:ASN123 4.5 18.6 1.0 C A:ASN123 4.6 13.6 1.0 CB A:THR122 4.6 14.4 1.0 MG A:MG1001 4.7 16.4 1.0 OD1 A:ASN123 4.8 16.3 1.0 C2 A:GOL243 4.8 30.5 1.0 O A:HOH277 4.8 31.6 1.0 O A:VAL121 4.9 15.7 1.0 OD2 A:ASP10 4.9 16.3 1.0 CD A:LYS155 4.9 20.4 1.0

Chlorine binding site 2 out of 4 in the The Crystal Structure of the Orthorhombic Form of the Putative Had- Hydrolase Yfnb From Bacillus Subtilis Bound to Magnesium Reveals Interdomain Movement


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 Orthorhombic Form of the Putative Had- Hydrolase Yfnb From Bacillus Subtilis Bound to Magnesium Reveals Interdomain Movement within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl244 b:21.0 occ:1.00 O A:HOH282 3.1 12.1 1.0 NH2 A:ARG70 3.2 13.4 1.0 NH2 A:ARG92 3.2 15.0 1.0 O A:HOH270 3.2 20.0 1.0 NH1 A:ARG70 3.3 14.9 1.0 CZ A:ARG70 3.7 12.6 1.0 CZ2 A:TRP53 3.8 16.7 1.0 CZ A:ARG92 4.0 16.0 1.0 NH1 A:ARG92 4.0 16.2 1.0 CD2 A:LEU95 4.0 14.8 1.0 CZ A:PHE18 4.2 16.7 1.0 C1 A:GOL243 4.5 32.1 1.0 O A:HOH285 4.6 15.9 1.0 CE2 A:TRP53 4.6 14.3 1.0 CG1 A:VAL67 4.6 10.1 1.0 CH2 A:TRP53 4.6 21.3 1.0 O A:HOH302 4.7 14.1 1.0 NE1 A:TRP53 4.7 14.7 1.0 CE1 A:PHE18 4.7 17.8 1.0 O1 A:GOL243 4.8 32.8 1.0 CE2 A:TYR91 4.9 12.9 1.0

Chlorine binding site 3 out of 4 in the The Crystal Structure of the Orthorhombic Form of the Putative Had- Hydrolase Yfnb From Bacillus Subtilis Bound to Magnesium Reveals Interdomain Movement


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 Orthorhombic Form of the Putative Had- Hydrolase Yfnb From Bacillus Subtilis Bound to Magnesium Reveals Interdomain Movement within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1002 b:22.3 occ:1.00 O B:HOH246 3.2 12.9 1.0 NZ B:LYS155 3.2 14.9 1.0 CE B:LYS155 3.2 21.6 1.0 N B:ASN123 3.4 16.6 1.0 OD1 B:ASP10 3.4 15.6 1.0 O B:HOH313 3.5 20.9 1.0 CB B:ASN123 3.5 17.5 1.0 O B:HOH244 3.6 14.4 1.0 O B:HOH367 3.9 18.8 1.0 CG B:ASN123 3.9 17.9 1.0 CA B:ASN123 4.0 17.1 1.0 O B:ASN123 4.2 17.1 1.0 ND2 B:ASN123 4.2 17.8 1.0 C B:THR122 4.4 15.8 1.0 CG B:ASP10 4.4 12.9 1.0 OD1 B:ASN123 4.5 19.6 1.0 CA B:THR122 4.5 15.0 1.0 MG B:MG1001 4.5 15.1 1.0 CB B:ALA185 4.5 18.9 1.0 C B:ASN123 4.6 17.6 1.0 CD B:LYS155 4.7 20.7 1.0 OD1 B:ASP186 4.8 17.3 1.0 OG1 B:THR122 4.8 18.0 1.0 OD2 B:ASP10 4.9 14.2 1.0 O B:HOH292 5.0 33.0 1.0

Chlorine binding site 4 out of 4 in the The Crystal Structure of the Orthorhombic Form of the Putative Had- Hydrolase Yfnb From Bacillus Subtilis Bound to Magnesium Reveals Interdomain Movement


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Crystal Structure of the Orthorhombic Form of the Putative Had- Hydrolase Yfnb From Bacillus Subtilis Bound to Magnesium Reveals Interdomain Movement within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1002 b:27.4 occ:1.00 O C:HOH245 3.1 15.3 1.0 NZ C:LYS155 3.1 22.1 1.0 N C:ASN123 3.2 21.5 1.0 CE C:LYS155 3.2 27.6 1.0 OD1 C:ASP10 3.3 18.1 1.0 O C:HOH257 3.5 23.4 1.0 CB C:ASN123 3.5 20.7 1.0 O C:HOH290 3.7 23.1 1.0 O C:HOH243 3.7 17.9 1.0 CA C:ASN123 3.9 21.4 1.0 CG C:ASN123 3.9 22.6 1.0 O C:HOH644 4.1 43.0 1.0 ND2 C:ASN123 4.1 20.5 1.0 O C:ASN123 4.1 22.7 1.0 C C:THR122 4.2 20.8 1.0 CA C:THR122 4.3 20.0 1.0 CG C:ASP10 4.3 16.7 1.0 OD1 C:ASN123 4.5 21.0 1.0 C C:ASN123 4.5 22.3 1.0 MG C:MG1001 4.5 16.0 1.0 OG1 C:THR122 4.7 22.2 1.0 CD C:LYS155 4.7 27.0 1.0 OD2 C:ASP10 4.8 16.7 1.0 OD1 C:ASP186 4.8 21.6 1.0 CB C:ALA185 4.9 23.1 1.0

J.B.Bonanno, M.Dickey, K.T.Bain, B.K.Tang, R.Romero, J.M.Sauder, S.K.Burley, S.C.Almo. The Crystal Structure of the Orthorhombic Form of the Putative Had-Hydrolase Yfnb From Bacillus Subtilis Bound to Magnesium Reveals Interdomain Movement To Be Published.