Chlorine in PDB 3f03: Crystal Structure of Pentaerythritol Tetranitrate Reductase Complex with 1-Nitrocyclohexene

The structure of Crystal Structure of Pentaerythritol Tetranitrate Reductase Complex with 1-Nitrocyclohexene, PDB code: 3f03 was solved by A.R.Roujeinikova, H.S.Toogood, D.Leys, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 1.34
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.338, 70.295, 89.016, 90.00, 90.00, 90.00
R / Rfree (%)	11.5 / 14.5

The binding sites of Chlorine atom in the Crystal Structure of Pentaerythritol Tetranitrate Reductase Complex with 1-Nitrocyclohexene (pdb code 3f03). 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 Pentaerythritol Tetranitrate Reductase Complex with 1-Nitrocyclohexene, PDB code: 3f03:

Chlorine binding site 1 out of 1 in the Crystal Structure of Pentaerythritol Tetranitrate Reductase Complex with 1-Nitrocyclohexene


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 Pentaerythritol Tetranitrate Reductase Complex with 1-Nitrocyclohexene within 5.0Å range: probe atom residue distance (Å) B Occ K:Cl602 b:6.7 occ:0.40 O2N K:NYH600 0.9 4.3 0.3 N1A K:NYH600 0.9 4.3 0.3 O1N K:NYH600 1.0 4.3 0.3 N1A K:NYH600 1.0 5.7 0.3 O2N K:NYH600 1.4 6.9 0.3 O1N K:NYH600 1.5 4.7 0.3 C1A K:NYH600 2.2 5.8 0.3 C1A K:NYH600 2.3 5.8 0.3 C6A K:NYH600 3.1 5.1 0.3 C2 K:FMN1401 3.1 4.9 1.0 C2A K:NYH600 3.2 4.3 0.3 N1 K:FMN1401 3.2 5.4 1.0 N3 K:FMN1401 3.2 4.9 1.0 C6A K:NYH600 3.2 5.5 0.3 NE2 K:HIS181 3.2 5.2 1.0 ND1 K:HIS184 3.3 6.4 1.0 C2A K:NYH600 3.3 6.7 0.3 C10 K:FMN1401 3.3 5.0 1.0 C4 K:FMN1401 3.3 4.4 1.0 C4A K:FMN1401 3.4 4.9 1.0 CE2 K:TYR186 3.4 6.2 1.0 O2 K:FMN1401 3.7 5.2 1.0 OH K:TYR186 3.8 7.9 1.0 C1 K:IPA1502 3.8 11.7 0.3 CB K:HIS184 4.0 6.2 1.0 CE1 K:HIS181 4.0 5.4 1.0 CG K:HIS184 4.0 5.6 1.0 CZ K:TYR186 4.1 6.1 1.0 O4 K:FMN1401 4.2 5.0 1.0 N10 K:FMN1401 4.2 5.2 1.0 N5 K:FMN1401 4.2 5.5 1.0 CE1 K:HIS184 4.3 6.8 1.0 CD2 K:HIS181 4.3 5.9 1.0 CD2 K:TYR186 4.4 6.1 1.0 C5A K:NYH600 4.4 5.6 0.3 CZ3 K:TRP102 4.6 5.6 1.0 C5A K:NYH600 4.6 7.2 0.3 C3A K:NYH600 4.6 6.3 0.3 O2 K:IPA1502 4.7 15.6 0.3 C3A K:NYH600 4.7 6.9 0.3 C2 K:IPA1502 4.8 13.9 0.3 NE2 K:GLN241 4.9 10.7 1.0 C5A K:FMN1401 4.9 5.2 1.0 C9A K:FMN1401 4.9 5.3 1.0

H.S.Toogood, A.Fryszkowska, V.Hare, K.Fisher, A.Roujeinikova, D.Leys, J.M.Gardiner, G.M.Stephens, N.S.Scrutton. Structure-Based Insight Into the Asymmetric Bioreduction of the C=C Double Bond of Alpha,Beta-Unsaturated Nitroalkenes By Pentaerythritol Tetranitrate Reductase. To Be Published.