Chlorine in PDB 3rc2: Crystal Structure of KIJD10, A 3-Ketoreductase From Actinomadura Kijaniata in Complex with Tdp-Benzene and Nadp; Open Conformation

The structure of Crystal Structure of KIJD10, A 3-Ketoreductase From Actinomadura Kijaniata in Complex with Tdp-Benzene and Nadp; Open Conformation, PDB code: 3rc2 was solved by H.M.Holden, R.L.Kubiak, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.00 / 1.80
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	73.087, 104.822, 144.469, 90.00, 90.00, 90.00
R / Rfree (%)	20.7 / 24.3

The structure of Crystal Structure of KIJD10, A 3-Ketoreductase From Actinomadura Kijaniata in Complex with Tdp-Benzene and Nadp; Open Conformation also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of KIJD10, A 3-Ketoreductase From Actinomadura Kijaniata in Complex with Tdp-Benzene and Nadp; Open Conformation (pdb code 3rc2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of KIJD10, A 3-Ketoreductase From Actinomadura Kijaniata in Complex with Tdp-Benzene and Nadp; Open Conformation, PDB code: 3rc2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of KIJD10, A 3-Ketoreductase From Actinomadura Kijaniata in Complex with Tdp-Benzene and Nadp; Open Conformation


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 KIJD10, A 3-Ketoreductase From Actinomadura Kijaniata in Complex with Tdp-Benzene and Nadp; Open Conformation within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl337 b:36.5 occ:1.00 NE2 A:HIS270 3.4 17.4 1.0 O A:HOH345 3.4 8.7 1.0 ND2 A:ASN256 3.7 16.7 1.0 O A:HOH446 3.7 32.7 1.0 O A:HOH589 3.9 30.6 1.0 CE1 A:HIS270 4.1 17.8 1.0 CD2 A:HIS270 4.4 14.6 1.0 O A:HOH458 4.4 33.9 1.0 CB A:VAL268 4.6 12.2 1.0 CB A:ASN256 4.6 7.6 1.0 CG A:ASN256 4.6 14.6 1.0 OH A:TYR265 4.7 13.3 1.0 CG1 A:VAL268 4.9 8.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of KIJD10, A 3-Ketoreductase From Actinomadura Kijaniata in Complex with Tdp-Benzene and Nadp; Open Conformation


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 KIJD10, A 3-Ketoreductase From Actinomadura Kijaniata in Complex with Tdp-Benzene and Nadp; Open Conformation within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl338 b:15.8 occ:1.00 N A:MET130 3.0 7.4 1.0 O A:HOH396 3.1 19.5 1.0 NZ A:LYS102 3.2 10.7 1.0 N A:PHE131 3.3 9.4 1.0 CE A:LYS102 3.5 12.6 1.0 CE1 A:TYR186 3.5 13.8 1.0 O A:HOH519 3.6 31.6 1.0 C A:PHE129 3.7 10.4 1.0 CA A:PHE129 3.8 7.1 1.0 CA A:MET130 3.8 10.4 1.0 CB A:MET130 3.8 11.5 1.0 O A:ASN128 4.0 11.0 1.0 OH A:TYR186 4.0 20.3 1.0 CD2 A:PHE131 4.0 14.8 1.0 C A:MET130 4.0 11.4 1.0 CD2 A:PHE129 4.1 11.9 1.0 CZ A:TYR186 4.2 19.2 1.0 CB A:PHE131 4.3 8.5 1.0 CA A:PHE131 4.3 8.1 1.0 CE A:MET130 4.4 12.2 1.0 CD1 A:TYR186 4.5 11.2 1.0 CG A:MET130 4.5 17.2 1.0 CG A:PHE131 4.6 9.5 1.0 O A:PHE129 4.7 8.5 1.0 CB A:PHE129 4.7 7.9 1.0 NE2 A:GLN287 4.7 8.3 1.0 C A:ASN128 4.8 10.4 1.0 N A:PHE129 4.8 9.0 1.0 O A:PHE259 4.8 7.5 1.0 CD A:LYS102 4.9 15.6 1.0 CG A:PHE129 4.9 11.8 1.0

R.L.Kubiak, H.M.Holden. Combined Structural and Functional Investigation of A C-3''-Ketoreductase Involved in the Biosynthesis of Dtdp-L-Digitoxose. Biochemistry V. 50 5905 2011.
ISSN: ISSN 0006-2960
PubMed: 21598943
DOI: 10.1021/BI200514B