Chlorine in PDB 3rc1: Crystal Structure of KIJD10, A 3-Ketoreductase From Actinomadura Kijaniata Incomplex with Nadp and Tdp-Benzene

The structure of Crystal Structure of KIJD10, A 3-Ketoreductase From Actinomadura Kijaniata Incomplex with Nadp and Tdp-Benzene, PDB code: 3rc1 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 / 1.71
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	72.826, 104.154, 145.283, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 23.4

The structure of Crystal Structure of KIJD10, A 3-Ketoreductase From Actinomadura Kijaniata Incomplex with Nadp and Tdp-Benzene 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 Incomplex with Nadp and Tdp-Benzene (pdb code 3rc1). 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 Incomplex with Nadp and Tdp-Benzene, PDB code: 3rc1:
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 Incomplex with Nadp and Tdp-Benzene


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 Incomplex with Nadp and Tdp-Benzene within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl338 b:23.4 occ:1.00 O A:HOH450 2.6 26.9 1.0 N A:MET130 2.9 13.0 1.0 N A:PHE131 3.2 12.5 1.0 N7N A:NAP335 3.4 26.9 1.0 CB A:MET130 3.4 11.7 1.0 O7N A:NAP335 3.5 25.3 1.0 CA A:MET130 3.6 13.2 1.0 C A:PHE129 3.8 10.3 1.0 C A:MET130 3.8 12.8 1.0 C7N A:NAP335 3.9 28.6 1.0 CE1 A:TYR186 3.9 12.8 1.0 CG A:MET130 4.0 20.0 1.0 O A:ASN128 4.0 12.9 1.0 CA A:PHE129 4.0 10.1 1.0 CD2 A:PHE131 4.3 12.7 1.0 CB A:PHE131 4.3 10.4 1.0 CA A:PHE131 4.3 9.5 1.0 NE2 A:GLN287 4.4 14.2 1.0 CE A:MET130 4.5 18.7 1.0 OH A:TYR186 4.6 18.9 1.0 O A:PHE259 4.6 12.9 1.0 CD2 A:PHE129 4.7 14.0 1.0 CZ A:TYR186 4.7 16.3 1.0 O A:PHE129 4.7 13.5 1.0 CD1 A:TYR186 4.8 13.3 1.0 CG A:PHE131 4.8 12.2 1.0 O A:HOH620 4.8 22.9 1.0 C A:ASN128 4.9 10.6 1.0 CG A:LYS102 5.0 21.5 1.0 N A:PHE129 5.0 12.3 1.0

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


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 Incomplex with Nadp and Tdp-Benzene within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl339 b:41.1 occ:1.00 O A:HOH578 3.4 9.4 1.0 O A:HOH658 3.6 30.2 1.0 NE2 A:HIS270 3.6 16.2 1.0 ND2 A:ASN256 3.7 16.5 1.0 O A:HOH580 3.8 26.0 1.0 O A:HOH699 4.1 44.4 1.0 O A:HOH669 4.2 29.9 1.0 CE1 A:HIS270 4.4 16.9 1.0 CD2 A:HIS270 4.5 14.5 1.0 O A:HOH697 4.5 52.4 1.0 CB A:ASN256 4.6 10.3 1.0 CG A:ASN256 4.6 14.7 1.0 OH A:TYR265 4.7 13.5 1.0 CB A:VAL268 4.8 12.2 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