Chlorine in PDB 3afi: Crystal Structure of Dbja (His-Dbja)

All present enzymatic activity of Crystal Structure of Dbja (His-Dbja):
3.8.1.5;

The structure of Crystal Structure of Dbja (His-Dbja), PDB code: 3afi was solved by Y.Sato, T.Senda, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.18 / 1.75
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	212.855, 117.843, 55.796, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 19.1

The binding sites of Chlorine atom in the Crystal Structure of Dbja (His-Dbja) (pdb code 3afi). 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 Dbja (His-Dbja), PDB code: 3afi:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Dbja (His-Dbja)


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 Dbja (His-Dbja) within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl401 b:16.9 occ:1.00 O E:HOH1162 3.0 24.1 1.0 NE1 E:TRP104 3.2 14.3 1.0 N E:PRO214 3.4 15.1 1.0 CA E:PRO214 3.5 15.1 1.0 ND2 E:ASN38 3.5 15.6 1.0 CD E:PRO214 3.6 15.0 1.0 C E:PHE213 3.7 14.9 1.0 CB E:PHE213 3.7 15.8 1.0 CD1 E:TRP104 3.8 15.6 1.0 CZ E:PHE176 3.8 18.7 1.0 CB E:PRO214 3.9 15.1 1.0 O E:PHE213 4.0 14.7 1.0 CB E:ASN38 4.1 15.7 1.0 CD1 E:LEU217 4.2 16.1 1.0 CE2 E:PHE157 4.2 15.8 1.0 CG E:PRO214 4.3 16.3 1.0 CE1 E:PHE176 4.3 19.1 1.0 CG E:ASN38 4.3 15.3 1.0 CG E:LEU217 4.3 15.8 1.0 CA E:PHE213 4.3 15.5 1.0 CD2 E:LEU217 4.4 16.9 1.0 CE2 E:TRP104 4.5 14.4 1.0 CG E:PHE213 4.7 16.1 1.0 CE2 E:PHE176 4.7 18.7 1.0 C E:PRO214 4.9 15.7 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Dbja (His-Dbja)


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 Dbja (His-Dbja) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:12.9 occ:1.00 O A:HOH772 3.0 19.3 1.0 NE1 A:TRP104 3.3 9.9 1.0 N A:PRO214 3.4 11.2 1.0 ND2 A:ASN38 3.5 9.7 1.0 CA A:PRO214 3.5 11.2 1.0 CD A:PRO214 3.6 11.4 1.0 C A:PHE213 3.6 10.2 1.0 CB A:PHE213 3.7 10.0 1.0 CZ A:PHE176 3.8 11.8 1.0 CD1 A:TRP104 3.9 10.1 1.0 CB A:PRO214 3.9 11.3 1.0 O A:PHE213 4.0 10.3 1.0 CE1 A:PHE176 4.1 14.1 1.0 CB A:ASN38 4.1 11.5 1.0 CE2 A:PHE157 4.1 9.8 1.0 CD1 A:LEU217 4.2 11.6 1.0 CG A:PRO214 4.3 12.3 1.0 CG A:LEU217 4.3 9.8 1.0 CG A:ASN38 4.3 11.8 1.0 CA A:PHE213 4.3 10.3 1.0 CD2 A:LEU217 4.5 9.9 1.0 CE2 A:TRP104 4.5 9.0 1.0 CG A:PHE213 4.7 10.7 1.0 CE2 A:PHE176 4.9 13.4 1.0 C A:PRO214 4.9 11.2 1.0 CD2 A:PHE157 5.0 11.2 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Dbja (His-Dbja)


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 Dbja (His-Dbja) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:14.9 occ:1.00 O B:HOH567 3.0 20.9 1.0 NE1 B:TRP104 3.3 12.4 1.0 N B:PRO214 3.4 13.3 1.0 CA B:PRO214 3.5 13.1 1.0 ND2 B:ASN38 3.6 10.7 1.0 C B:PHE213 3.7 12.7 1.0 CD B:PRO214 3.7 13.4 1.0 CB B:PHE213 3.8 12.0 1.0 CD1 B:TRP104 3.8 13.9 1.0 CZ B:PHE176 3.9 14.1 1.0 CB B:PRO214 3.9 14.2 1.0 O B:PHE213 4.0 13.4 1.0 CD1 B:LEU217 4.1 13.5 1.0 CB B:ASN38 4.2 12.2 1.0 CE2 B:PHE157 4.2 12.8 1.0 CG B:PRO214 4.2 13.9 1.0 CE1 B:PHE176 4.3 16.3 1.0 CG B:LEU217 4.3 12.2 1.0 CA B:PHE213 4.4 12.7 1.0 CG B:ASN38 4.4 13.4 1.0 CD2 B:LEU217 4.5 12.4 1.0 CE2 B:TRP104 4.5 13.0 1.0 CG B:PHE213 4.8 12.5 1.0 CE2 B:PHE176 4.8 16.1 1.0 C B:PRO214 4.9 13.2 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Dbja (His-Dbja)


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 Dbja (His-Dbja) within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl404 b:16.2 occ:1.00 O F:HOH974 3.0 20.3 1.0 NE1 F:TRP104 3.3 12.1 1.0 N F:PRO214 3.4 14.6 1.0 ND2 F:ASN38 3.5 11.7 1.0 CA F:PRO214 3.5 14.8 1.0 CD F:PRO214 3.6 14.1 1.0 C F:PHE213 3.6 13.9 1.0 CB F:PHE213 3.7 14.3 1.0 CZ F:PHE176 3.8 15.4 1.0 CD1 F:TRP104 3.8 12.0 1.0 CB F:PRO214 3.9 14.9 1.0 O F:PHE213 3.9 13.9 1.0 CE1 F:PHE176 4.1 17.4 1.0 CB F:ASN38 4.1 14.0 1.0 CD1 F:LEU217 4.2 14.9 1.0 CE2 F:PHE157 4.2 14.2 1.0 CG F:LEU217 4.3 13.6 1.0 CG F:PRO214 4.3 15.6 1.0 CA F:PHE213 4.3 14.1 1.0 CG F:ASN38 4.3 15.6 1.0 CD2 F:LEU217 4.5 14.1 1.0 CE2 F:TRP104 4.5 12.9 1.0 CG F:PHE213 4.7 13.8 1.0 CE2 F:PHE176 4.8 14.6 1.0 C F:PRO214 4.9 15.1 1.0

Z.Prokop, Y.Sato, J.Brezovsky, T.Mozga, R.Chaloupkova, T.Koudelakova, P.Jerabek, V.Stepankova, R.Natsume, J.G.Van Leeuwen, D.B.Janssen, J.Florian, Y.Nagata, T.Senda, J.Damborsky. Enantioselectivity of Haloalkane Dehalogenases and Its Modulation By Surface Loop Engineering Angew.Chem.Int.Ed.Engl. V. 49 6111 2010.
ISSN: ISSN 1433-7851
PubMed: 20645368
DOI: 10.1002/ANIE.201001753