Chlorine in PDB 3qnm: Haloalkane Dehalogenase Family Member From Bacteroides Thetaiotaomicron of Unknown Function

The structure of Haloalkane Dehalogenase Family Member From Bacteroides Thetaiotaomicron of Unknown Function, PDB code: 3qnm was solved by M.W.Matthew, U.A.Ramagopal, R.Toro, M.Dickey, J.M.Sauder, C.D.Poulter, S.K.Burley, J.A.Gerlt, S.C.Almo, New York Sgx Research Center Forstructural Genomics (Nysgxrc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.16 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.850, 51.190, 123.010, 90.00, 90.00, 90.00
R / Rfree (%)	16.6 / 20.1

The structure of Haloalkane Dehalogenase Family Member From Bacteroides Thetaiotaomicron of Unknown Function also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Haloalkane Dehalogenase Family Member From Bacteroides Thetaiotaomicron of Unknown Function (pdb code 3qnm). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Haloalkane Dehalogenase Family Member From Bacteroides Thetaiotaomicron of Unknown Function, PDB code: 3qnm:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Haloalkane Dehalogenase Family Member From Bacteroides Thetaiotaomicron of Unknown Function


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Haloalkane Dehalogenase Family Member From Bacteroides Thetaiotaomicron of Unknown Function within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:19.2 occ:1.00 O A:HOH278 3.0 20.7 1.0 O A:HOH243 3.1 14.6 1.0 O A:HOH239 3.1 13.5 1.0 N A:ASN128 3.1 12.5 1.0 OD1 A:ASP9 3.2 16.1 1.0 NZ A:LYS160 3.4 14.7 1.0 CE A:LYS160 3.6 16.2 1.0 O A:HOH358 3.6 30.6 1.0 CB A:ASN128 3.7 11.5 1.0 O A:HOH320 3.8 26.7 1.0 OG A:SER127 3.9 14.0 1.0 CA A:ASN128 3.9 11.0 1.0 CA A:SER127 4.0 14.1 1.0 C A:SER127 4.1 15.0 1.0 CG A:ASN128 4.1 13.7 1.0 ND2 A:ASN128 4.3 11.3 1.0 N A:GLY129 4.3 18.3 1.0 O A:HOH245 4.4 16.0 1.0 CG A:ASP9 4.4 15.7 1.0 CB A:SER127 4.5 12.6 1.0 O A:HOH293 4.5 22.1 1.0 C A:ASN128 4.5 15.3 1.0 OD1 A:ASN128 4.8 15.1 1.0 O A:HOH333 4.8 27.9 1.0 MG A:MG400 4.9 14.5 1.0 OD2 A:ASP9 4.9 14.3 1.0

Chlorine binding site 2 out of 2 in the Haloalkane Dehalogenase Family Member From Bacteroides Thetaiotaomicron of Unknown Function


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Haloalkane Dehalogenase Family Member From Bacteroides Thetaiotaomicron of Unknown Function within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:18.8 occ:1.00 NE A:ARG145 3.3 16.7 1.0 N A:ASP144 3.3 13.7 1.0 C A:GLY142 3.4 17.2 1.0 N A:ARG145 3.4 16.3 1.0 NH2 A:ARG145 3.5 22.5 1.0 NH1 A:ARG139 3.5 14.0 0.6 CA A:GLY142 3.6 16.1 1.0 N A:VAL143 3.6 14.8 1.0 CB A:ASP144 3.6 19.1 1.0 O A:HOH467 3.6 38.5 1.0 O A:GLY142 3.7 18.4 1.0 CZ A:ARG145 3.8 20.1 1.0 CA A:ASP144 3.9 16.6 1.0 CB A:ARG145 4.0 17.6 1.0 C A:VAL143 4.1 14.9 1.0 CA A:ARG139 4.1 17.0 0.6 CA A:ARG139 4.1 17.1 0.4 C A:ASP144 4.1 14.5 1.0 O A:ARG139 4.2 15.5 0.6 O A:MSE138 4.2 19.5 1.0 CD A:ARG139 4.2 23.7 0.6 CG A:ARG145 4.2 15.4 1.0 CA A:VAL143 4.3 14.1 1.0 CA A:ARG145 4.3 16.3 1.0 CD A:ARG145 4.3 19.6 1.0 N A:GLY142 4.4 19.3 1.0 O A:ARG139 4.4 17.8 0.4 C A:ARG139 4.6 18.5 0.6 CZ A:ARG139 4.6 18.1 0.6 C A:ARG139 4.7 18.6 0.4 C A:MSE138 4.8 16.5 1.0 N A:ARG139 4.8 14.5 0.6 CB A:ARG139 4.8 18.9 0.4 CG A:ARG139 4.8 20.0 0.4 N A:ARG139 4.8 14.8 0.4 O A:HOH314 4.9 24.8 1.0 CB A:ARG139 4.9 17.7 0.6 NE A:ARG139 4.9 23.6 0.6 CG A:ARG139 4.9 20.1 0.6 CG A:ASP144 4.9 21.6 1.0

M.W.Matthew, U.A.Ramagopal, R.Toro, M.Dickey, J.M.Sauder, C.D.Poulter, S.K.Burley, J.A.Gerlt, S.C.Almo. Haloalkane Dehalogenase Family Member From Bacteroides Thetaiotaomicron of Unknown Function To Be Published.