Chlorine in PDB 8cqt: Flavin Mononucleotide-Dependent Nitroreductase B.Thetaiotaomicron (BT_1316)

The structure of Flavin Mononucleotide-Dependent Nitroreductase B.Thetaiotaomicron (BT_1316), PDB code: 8cqt was solved by J.Blaha, L.Adam, K.S.H.Beckham, G.Chojnowski, M.Wilmanns, M.Zimmermann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.98 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.626, 65.333, 90.543, 90, 90, 90
R / Rfree (%)	16.6 / 22.1

The binding sites of Chlorine atom in the Flavin Mononucleotide-Dependent Nitroreductase B.Thetaiotaomicron (BT_1316) (pdb code 8cqt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Flavin Mononucleotide-Dependent Nitroreductase B.Thetaiotaomicron (BT_1316), PDB code: 8cqt:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Flavin Mononucleotide-Dependent Nitroreductase B.Thetaiotaomicron (BT_1316)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Flavin Mononucleotide-Dependent Nitroreductase B.Thetaiotaomicron (BT_1316) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:35.6 occ:1.00 H A:CYS43 2.2 23.5 1.0 HZ3 B:TRP132 2.8 50.5 1.0 HA A:CYS43 3.0 28.4 1.0 N A:CYS43 3.0 23.3 1.0 O2' B:FMN201 3.2 18.1 1.0 C10 B:FMN201 3.4 18.7 1.0 CA A:CYS43 3.5 28.2 1.0 N10 B:FMN201 3.5 19.4 1.0 C4A B:FMN201 3.5 20.0 1.0 N1 B:FMN201 3.6 20.0 1.0 CZ3 B:TRP132 3.6 56.1 1.0 HA A:ALA42 3.6 19.2 1.0 H2' B:FMN201 3.7 19.3 1.0 C2' B:FMN201 3.8 20.5 1.0 HO2' B:FMN201 3.9 19.1 0.0 N5 B:FMN201 4.0 20.8 1.0 C9A B:FMN201 4.0 19.5 1.0 HH22 B:ARG16 4.1 21.1 1.0 C A:ALA42 4.1 20.3 1.0 C2 B:FMN201 4.1 22.3 1.0 C1' B:FMN201 4.2 17.4 1.0 C4 B:FMN201 4.2 24.6 1.0 C5A B:FMN201 4.2 18.7 1.0 HE3 B:TRP132 4.2 43.3 1.0 SG A:CYS43 4.3 49.8 1.0 CA A:ALA42 4.3 19.4 1.0 CE3 B:TRP132 4.4 39.8 1.0 H A:ASN44 4.4 23.1 1.0 HH2 B:TRP132 4.4 53.1 1.0 H1'1 B:FMN201 4.4 18.6 1.0 N3 B:FMN201 4.4 19.1 1.0 HE2 B:MET71 4.5 61.4 1.0 CH2 B:TRP132 4.5 56.4 1.0 CB A:CYS43 4.5 38.6 1.0 C A:CYS43 4.6 25.1 1.0 HE3 B:MET71 4.6 61.6 1.0 HB1 A:ALA42 4.6 20.0 1.0 N A:ASN44 4.9 23.1 1.0 NH2 B:ARG16 4.9 20.7 1.0 CB A:ALA42 4.9 19.8 1.0 O2 B:FMN201 4.9 19.9 1.0 CE B:MET71 4.9 57.6 1.0 C9 B:FMN201 5.0 19.5 1.0 HN3 B:FMN201 5.0 20.8 1.0 HB2 A:ALA42 5.0 19.8 1.0

Chlorine binding site 2 out of 2 in the Flavin Mononucleotide-Dependent Nitroreductase B.Thetaiotaomicron (BT_1316)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Flavin Mononucleotide-Dependent Nitroreductase B.Thetaiotaomicron (BT_1316) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:37.1 occ:1.00 H B:CYS43 2.1 25.2 1.0 N B:CYS43 2.9 24.6 1.0 HA B:CYS43 2.9 27.8 1.0 O2' A:FMN201 3.0 19.5 1.0 HZ3 A:TRP132 3.1 52.2 1.0 C10 A:FMN201 3.3 19.2 1.0 CA B:CYS43 3.4 28.3 1.0 N10 A:FMN201 3.4 16.8 1.0 HA B:ALA42 3.5 24.5 1.0 H2' A:FMN201 3.5 18.9 1.0 C4A A:FMN201 3.6 18.1 1.0 C2' A:FMN201 3.7 18.3 1.0 HO2' A:FMN201 3.7 20.2 0.0 N1 A:FMN201 3.7 22.2 1.0 C9A A:FMN201 3.8 17.4 1.0 N5 A:FMN201 3.9 18.8 1.0 CZ3 A:TRP132 3.9 54.1 1.0 HE3 A:MET71 4.0 69.0 1.0 C B:ALA42 4.0 25.0 1.0 C1' A:FMN201 4.1 17.6 1.0 C5A A:FMN201 4.1 17.9 1.0 HH22 A:ARG16 4.1 27.2 1.0 CA B:ALA42 4.2 26.0 1.0 HB1 B:ALA42 4.2 24.9 1.0 C4 A:FMN201 4.2 21.4 1.0 C2 A:FMN201 4.3 22.2 1.0 SG B:CYS43 4.3 46.8 1.0 H1'1 A:FMN201 4.3 17.6 1.0 H B:ASN44 4.3 25.1 1.0 HE3 A:TRP132 4.4 44.4 1.0 CB B:CYS43 4.5 30.9 1.0 N3 A:FMN201 4.5 22.1 1.0 C B:CYS43 4.5 26.8 1.0 CE3 A:TRP132 4.6 44.0 1.0 CE A:MET71 4.7 68.0 1.0 HE2 A:MET71 4.7 69.2 1.0 C9 A:FMN201 4.7 17.7 1.0 CB B:ALA42 4.8 24.3 1.0 HH2 A:TRP132 4.8 56.6 1.0 HE1 A:MET71 4.8 68.9 1.0 N B:ASN44 4.8 25.2 1.0 CH2 A:TRP132 4.8 63.1 1.0 NH2 A:ARG16 4.9 27.1 1.0 O B:SER41 4.9 23.6 1.0 H1'2 A:FMN201 4.9 17.6 1.0 H9 A:FMN201 5.0 18.2 1.0

J.Blaha, L.Adam, S.Gratzl, G.Chojnowski, C.Litz, S.A.Mortensen, M.Zimmermann, K.S.H.Beckham, M.Wilmanns. Structural Insights Into the Diversity of Nitroreductase Enzymes in Bacteroides Thetaiotaomicron To Be Published.