Chlorine in PDB 3mmz: Crystal Structure of Putative Had Family Hydrolase From Streptomyces Avermitilis Ma-4680

The structure of Crystal Structure of Putative Had Family Hydrolase From Streptomyces Avermitilis Ma-4680, PDB code: 3mmz was solved by V.N.Malashkevich, U.A.Ramagopal, R.Toro, 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)	19.75 / 1.84
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	100.387, 115.723, 115.192, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 20.9

The structure of Crystal Structure of Putative Had Family Hydrolase From Streptomyces Avermitilis Ma-4680 also contains other interesting chemical elements:

Calcium

(Ca)

6 atoms

The binding sites of Chlorine atom in the Crystal Structure of Putative Had Family Hydrolase From Streptomyces Avermitilis Ma-4680 (pdb code 3mmz). 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 Putative Had Family Hydrolase From Streptomyces Avermitilis Ma-4680, PDB code: 3mmz:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Putative Had Family Hydrolase From Streptomyces Avermitilis Ma-4680


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 Had Family Hydrolase From Streptomyces Avermitilis Ma-4680 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:22.0 occ:1.00 NH1 A:ARG72 3.1 11.8 1.0 NH2 A:ARG72 3.3 12.3 1.0 O A:HOH354 3.7 21.4 1.0 NH1 A:ARG42 3.7 23.1 1.0 CZ A:ARG72 3.7 11.1 1.0 CA A:ARG42 3.8 12.3 1.0 CA A:GLY45 3.9 12.3 1.0 NZ A:LYS75 4.0 22.5 1.0 CD A:ARG42 4.1 19.1 1.0 O A:ARG42 4.2 12.4 1.0 O A:HIS41 4.3 10.6 1.0 CG A:ARG42 4.3 22.0 1.0 N A:GLY45 4.4 12.0 1.0 CB A:ARG42 4.5 14.8 1.0 C A:ARG42 4.5 11.9 1.0 N A:ARG42 4.5 10.9 1.0 CZ A:ARG42 4.7 21.6 1.0 C A:HIS41 4.7 10.7 1.0 NE A:ARG42 4.9 22.8 1.0 C A:GLY45 4.9 13.0 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Putative Had Family Hydrolase From Streptomyces Avermitilis Ma-4680


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 Had Family Hydrolase From Streptomyces Avermitilis Ma-4680 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl503 b:23.6 occ:1.00 NH1 B:ARG72 3.2 12.5 1.0 NH2 B:ARG72 3.3 12.7 1.0 O B:HOH322 3.4 27.6 1.0 CZ B:ARG72 3.7 13.2 1.0 CA B:GLY45 3.8 15.3 1.0 CA B:ARG42 3.8 15.4 1.0 O B:ARG42 4.2 14.1 1.0 N B:GLY45 4.4 15.2 1.0 O B:HIS41 4.4 13.9 1.0 CB B:ARG42 4.4 17.4 1.0 C B:ARG42 4.5 14.8 1.0 CG B:ARG42 4.6 33.6 1.0 N B:ARG42 4.6 14.1 1.0 CD B:ARG42 4.7 21.3 1.0 C B:HIS41 4.8 13.9 1.0 C B:GLY45 4.8 15.0 1.0 NE B:ARG72 5.0 12.7 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Putative Had Family Hydrolase From Streptomyces Avermitilis Ma-4680


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 Had Family Hydrolase From Streptomyces Avermitilis Ma-4680 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl503 b:16.2 occ:1.00 NH1 C:ARG72 3.2 12.9 1.0 NH1 C:ARG42 3.3 15.8 1.0 NH2 C:ARG72 3.4 13.3 1.0 O C:HOH370 3.4 22.6 1.0 CA C:GLY45 3.7 10.9 1.0 CD C:ARG42 3.7 14.1 1.0 CZ C:ARG72 3.8 12.8 1.0 CA C:ARG42 3.8 10.6 1.0 NZ C:LYS75 4.0 24.8 1.0 O C:ARG42 4.2 10.7 1.0 CG C:ARG42 4.3 16.3 1.0 N C:GLY45 4.3 10.2 1.0 CZ C:ARG42 4.4 15.7 1.0 O C:HIS41 4.4 9.0 1.0 CB C:ARG42 4.4 11.6 1.0 C C:ARG42 4.5 11.1 1.0 NE C:ARG42 4.5 16.7 1.0 C C:GLY45 4.6 11.2 1.0 N C:ARG42 4.7 9.6 1.0 C C:HIS41 4.8 9.5 1.0 CD2 C:LEU76 4.9 12.2 1.0 CE C:LYS75 4.9 29.6 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Putative Had Family Hydrolase From Streptomyces Avermitilis Ma-4680


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 Had Family Hydrolase From Streptomyces Avermitilis Ma-4680 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl503 b:22.1 occ:1.00 NH1 D:ARG72 3.2 13.2 1.0 NH1 D:ARG42 3.3 18.2 1.0 NH2 D:ARG72 3.4 13.6 1.0 CD D:ARG42 3.6 16.2 1.0 CA D:GLY45 3.7 12.8 1.0 CZ D:ARG72 3.7 14.6 1.0 CA D:ARG42 3.8 13.8 1.0 NZ D:LYS75 4.1 26.1 1.0 O D:ARG42 4.2 14.3 1.0 O D:HIS41 4.3 11.1 1.0 CZ D:ARG42 4.3 17.0 1.0 CG D:ARG42 4.3 17.3 1.0 N D:GLY45 4.3 12.9 1.0 CE D:LYS75 4.4 45.0 1.0 CD D:LYS75 4.4 25.2 1.0 NE D:ARG42 4.4 17.9 1.0 CB D:ARG42 4.4 14.4 1.0 C D:ARG42 4.5 14.1 1.0 C D:GLY45 4.6 12.6 1.0 N D:ARG42 4.6 12.3 1.0 CD2 D:LEU76 4.7 19.9 1.0 C D:HIS41 4.8 11.9 1.0

K.D.Daughtry, H.Huang, V.Malashkevich, Y.Patskovsky, W.Liu, U.Ramagopal, J.M.Sauder, S.K.Burley, S.C.Almo, D.Dunaway-Mariano, K.N.Allen. Structural Basis For the Divergence of Substrate Specificity and Biological Function Within Had Phosphatases in Lipopolysaccharide and Sialic Acid Biosynthesis. Biochemistry V. 52 5372 2013.
ISSN: ISSN 0006-2960
PubMed: 23848398
DOI: 10.1021/BI400659K