Chlorine in PDB 3rbv: Crystal Structure of KIJD10, A 3-Ketoreductase From Actinomadura Kijaniata Incomplex with Nadp

The structure of Crystal Structure of KIJD10, A 3-Ketoreductase From Actinomadura Kijaniata Incomplex with Nadp, PDB code: 3rbv 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 / 1.90
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	73.253, 104.032, 144.596, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 22.8

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl335 b:16.5 occ:1.00 N A:MET130 2.9 6.0 1.0 O A:HOH460 3.1 24.1 1.0 NZ A:LYS102 3.1 8.8 1.0 N A:PHE131 3.3 9.4 1.0 CE A:LYS102 3.5 14.8 1.0 C A:PHE129 3.5 7.2 1.0 CE1 A:TYR186 3.6 15.1 1.0 CA A:PHE129 3.7 7.0 1.0 CA A:MET130 3.7 9.3 1.0 CB A:MET130 3.8 10.9 1.0 C A:MET130 4.0 10.9 1.0 O A:ASN128 4.0 11.7 1.0 CD2 A:PHE131 4.0 9.4 1.0 OH A:TYR186 4.1 13.7 1.0 CD2 A:PHE129 4.2 7.2 1.0 CZ A:TYR186 4.2 20.0 1.0 CB A:PHE131 4.2 6.3 1.0 CA A:PHE131 4.3 10.2 1.0 CE A:MET130 4.4 13.7 1.0 CG A:MET130 4.4 13.9 1.0 CD1 A:TYR186 4.5 11.2 1.0 O A:PHE129 4.5 9.8 1.0 CG A:PHE131 4.6 9.5 1.0 CB A:PHE129 4.7 6.8 1.0 N A:PHE129 4.8 7.7 1.0 C A:ASN128 4.8 7.1 1.0 NE2 A:GLN287 4.8 7.5 1.0 O A:PHE259 4.8 9.1 1.0 CD A:LYS102 4.9 14.0 1.0 CG A:PHE129 4.9 7.3 1.0

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


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl338 b:38.4 occ:1.00 NE2 A:HIS270 3.3 17.6 1.0 O A:HOH431 3.3 8.7 1.0 ND2 A:ASN256 3.5 14.9 1.0 O A:HOH532 3.7 24.3 1.0 CE1 A:HIS270 4.1 19.4 1.0 CD2 A:HIS270 4.2 14.8 1.0 O A:HOH519 4.3 31.2 1.0 CG A:ASN256 4.5 20.2 1.0 CB A:VAL268 4.6 13.5 1.0 CB A:ASN256 4.7 9.6 1.0 OH A:TYR265 4.7 9.0 1.0 CG1 A:VAL268 4.9 13.3 1.0 O A:VAL268 4.9 9.9 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