Chlorine in PDB 3rc9: Crystal Structure of the K102A Mutant of KIJD10, A 3-Ketoreductase From Actinomadura Kijaniata in Complex with Tdp-Benzene and Nadp

The structure of Crystal Structure of the K102A Mutant of KIJD10, A 3-Ketoreductase From Actinomadura Kijaniata in Complex with Tdp-Benzene and Nadp, PDB code: 3rc9 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)	72.00 / 1.91
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	72.975, 104.464, 145.021, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 24.5

The structure of Crystal Structure of the K102A 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 K102A Mutant of KIJD10, A 3-Ketoreductase From Actinomadura Kijaniata in Complex with Tdp-Benzene and Nadp (pdb code 3rc9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of the K102A Mutant of KIJD10, A 3-Ketoreductase From Actinomadura Kijaniata in Complex with Tdp-Benzene and Nadp, PDB code: 3rc9:

Chlorine binding site 1 out of 1 in the Crystal Structure of the K102A 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 K102A 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:47.4 occ:1.00 O A:HOH397 3.4 10.1 1.0 NE2 A:HIS270 3.4 16.6 1.0 ND2 A:ASN256 3.7 18.0 1.0 CE1 A:HIS270 4.2 14.4 1.0 CD2 A:HIS270 4.4 14.2 1.0 CB A:ASN256 4.5 11.4 1.0 CG A:ASN256 4.6 21.4 1.0 OH A:TYR265 4.7 11.4 1.0 CB A:VAL268 4.8 14.8 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