Chlorine in PDB 3rc7: Crystal Structure of the Y186F Mutant of KIJD10, A 3-Ketoreductase From Actinomadura Kijaniata in Complex with Tdp-Benzene and Nadp

The structure of Crystal Structure of the Y186F Mutant of KIJD10, A 3-Ketoreductase From Actinomadura Kijaniata in Complex with Tdp-Benzene and Nadp, PDB code: 3rc7 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)	65.00 / 2.00
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	72.816, 104.225, 145.524, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 23.2

The structure of Crystal Structure of the Y186F Mutant of KIJD10, A 3-Ketoreductase From Actinomadura Kijaniata in Complex with Tdp-Benzene and Nadp also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of the Y186F Mutant of KIJD10, A 3-Ketoreductase From Actinomadura Kijaniata in Complex with Tdp-Benzene and Nadp (pdb code 3rc7). 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 the Y186F Mutant of KIJD10, A 3-Ketoreductase From Actinomadura Kijaniata in Complex with Tdp-Benzene and Nadp, PDB code: 3rc7:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Y186F Mutant of KIJD10, A 3-Ketoreductase From Actinomadura Kijaniata in Complex with Tdp-Benzene and Nadp


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 the Y186F Mutant of KIJD10, A 3-Ketoreductase From Actinomadura Kijaniata in Complex with Tdp-Benzene and Nadp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl334 b:42.1 occ:1.00 O A:HOH390 3.4 4.3 1.0 NE2 A:HIS270 3.5 15.1 1.0 ND2 A:ASN256 3.6 9.9 1.0 O A:HOH569 3.8 31.8 1.0 O A:HOH495 3.8 25.0 1.0 CE1 A:HIS270 4.4 16.6 1.0 CD2 A:HIS270 4.4 13.0 1.0 CB A:ASN256 4.5 2.4 1.0 CG A:ASN256 4.5 12.8 1.0 CB A:VAL268 4.7 10.1 1.0 OH A:TYR265 4.9 9.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Y186F Mutant of KIJD10, A 3-Ketoreductase From Actinomadura Kijaniata in Complex with Tdp-Benzene and Nadp


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 the Y186F Mutant of KIJD10, A 3-Ketoreductase From Actinomadura Kijaniata in Complex with Tdp-Benzene and Nadp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl338 b:15.3 occ:1.00 N A:MET130 2.9 8.2 1.0 N A:PHE131 3.3 9.3 1.0 NZ A:LYS102 3.3 12.0 1.0 CB A:MET130 3.5 11.1 1.0 CA A:MET130 3.6 10.3 1.0 CE1 A:PHE186 3.6 14.1 1.0 CE A:LYS102 3.7 17.6 1.0 C A:PHE129 3.7 7.5 1.0 C A:MET130 3.9 10.1 1.0 CA A:PHE129 3.9 7.5 1.0 O A:ASN128 4.0 10.3 1.0 CG A:MET130 4.2 22.6 1.0 CD2 A:PHE131 4.2 6.4 1.0 CZ A:PHE186 4.2 12.1 1.0 CA A:PHE131 4.4 8.4 1.0 CB A:PHE131 4.4 6.7 1.0 CD2 A:PHE129 4.5 7.0 1.0 NE2 A:GLN287 4.6 3.1 1.0 CE A:MET130 4.6 20.5 1.0 O A:PHE129 4.7 7.8 1.0 CD1 A:PHE186 4.7 12.4 1.0 O A:PHE259 4.7 4.6 1.0 CG A:PHE131 4.8 5.9 1.0 C A:ASN128 4.8 8.8 1.0 N A:PHE129 4.9 8.1 1.0 CB A:PHE129 4.9 5.1 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