Chlorine in PDB 4dfd: Crystal Structure of Had Family Enzyme Bt-2542 (Target Efi-501088) From Bacteroides Thetaiotaomicron, Magnesium Complex

The structure of Crystal Structure of Had Family Enzyme Bt-2542 (Target Efi-501088) From Bacteroides Thetaiotaomicron, Magnesium Complex, PDB code: 4dfd was solved by Y.Patskovsky, R.Toro, R.Bhosle, B.Hillerich, R.D.Seidel, E.Washington, A.Scott Glenn, S.Chowdhury, B.Evans, J.Hammonds, W.D.Zencheck, H.J.Imker, J.A.Gerlt, K.Allen, D.Dunaway-Mariano, S.C.Almo, Enzyme Functioninitiative (Efi), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.731, 77.937, 116.166, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 22.8

The structure of Crystal Structure of Had Family Enzyme Bt-2542 (Target Efi-501088) From Bacteroides Thetaiotaomicron, Magnesium Complex also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Had Family Enzyme Bt-2542 (Target Efi-501088) From Bacteroides Thetaiotaomicron, Magnesium Complex (pdb code 4dfd). 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 Had Family Enzyme Bt-2542 (Target Efi-501088) From Bacteroides Thetaiotaomicron, Magnesium Complex, PDB code: 4dfd:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Had Family Enzyme Bt-2542 (Target Efi-501088) From Bacteroides Thetaiotaomicron, Magnesium Complex


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 Had Family Enzyme Bt-2542 (Target Efi-501088) From Bacteroides Thetaiotaomicron, Magnesium Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:54.7 occ:1.00 O A:HOH450 2.9 43.0 1.0 O A:HOH404 3.0 35.6 1.0 O A:HOH403 3.0 32.9 1.0 N A:ASN113 3.2 26.4 1.0 NZ A:LYS151 3.2 29.0 1.0 OD1 A:ASP12 3.3 38.1 1.0 O A:HOH456 3.3 48.3 1.0 CE A:LYS151 3.4 28.0 1.0 CB A:ASN113 3.4 29.6 1.0 CA A:ASN113 3.8 26.8 1.0 O A:ASN113 3.8 34.6 1.0 CG A:ASN113 3.9 42.0 1.0 C A:SER112 4.2 31.1 1.0 CG A:ASP12 4.2 36.6 1.0 C A:ASN113 4.3 34.4 1.0 O A:HOH402 4.3 37.5 1.0 CA A:SER112 4.3 36.2 1.0 ND2 A:ASN113 4.4 35.3 1.0 OD1 A:ASN113 4.5 31.3 1.0 OD2 A:ASP12 4.6 36.1 1.0 ND2 A:ASN180 4.6 27.9 1.0 MG A:MG301 4.7 35.6 1.0 OG A:SER112 4.8 33.0 1.0 CD A:LYS151 4.8 29.3 1.0 OD2 A:ASP175 5.0 34.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Had Family Enzyme Bt-2542 (Target Efi-501088) From Bacteroides Thetaiotaomicron, Magnesium Complex


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 Had Family Enzyme Bt-2542 (Target Efi-501088) From Bacteroides Thetaiotaomicron, Magnesium Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:61.4 occ:1.00 N A:THR93 2.8 32.4 1.0 O A:HOH465 2.9 49.1 1.0 CA A:PRO92 3.3 34.6 1.0 O A:HOH464 3.4 46.7 1.0 CG2 A:THR93 3.5 48.0 1.0 C A:PRO92 3.5 43.6 1.0 OG1 A:THR93 3.6 43.3 1.0 CA A:THR93 3.8 38.5 1.0 CB A:THR93 3.8 41.5 1.0 CB A:PRO92 4.0 32.3 1.0 O A:ILE91 4.5 33.1 1.0 N A:PRO92 4.6 35.4 1.0 O A:PRO92 4.8 36.5 1.0 N A:TYR94 4.8 32.8 1.0 C A:THR93 4.8 34.7 1.0 OD2 A:ASP90 4.8 49.6 1.0

Y.Patskovsky, R.Toro, R.Bhosle, B.Hillerich, R.D.Seidel, E.Washington, A.Scott Glenn, S.Chowdhury, B.Evans, J.Hammonds, W.D.Zencheck, H.J.Imker, K.Allen, D.Dunaway-Mariano, J.A.Gerlt, S.C.Almo. Crystal Structure of Protein Bt-2542 From Bacteroides Thetaiotaomicron (Target Efi-501088) To Be Published.