Chlorine in PDB 4een: Crystal Structure of Had Family Hydrolase DR_1622 From Deinococcus Radiodurans R1 (Target Efi-501256) with Bound Magnesium

The structure of Crystal Structure of Had Family Hydrolase DR_1622 From Deinococcus Radiodurans R1 (Target Efi-501256) with Bound Magnesium, PDB code: 4een 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.N.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)	48.03 / 1.65
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	55.456, 55.456, 274.172, 90.00, 90.00, 120.00
R / Rfree (%)	20.2 / 23.5

The structure of Crystal Structure of Had Family Hydrolase DR_1622 From Deinococcus Radiodurans R1 (Target Efi-501256) with Bound Magnesium also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Had Family Hydrolase DR_1622 From Deinococcus Radiodurans R1 (Target Efi-501256) with Bound Magnesium (pdb code 4een). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Had Family Hydrolase DR_1622 From Deinococcus Radiodurans R1 (Target Efi-501256) with Bound Magnesium, PDB code: 4een:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Had Family Hydrolase DR_1622 From Deinococcus Radiodurans R1 (Target Efi-501256) with Bound Magnesium


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 Hydrolase DR_1622 From Deinococcus Radiodurans R1 (Target Efi-501256) with Bound Magnesium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:24.9 occ:1.00 N A:ASN112 3.1 21.7 1.0 CL A:CL303 3.1 34.8 1.0 O A:HOH405 3.1 24.9 1.0 NZ A:LYS146 3.3 19.8 1.0 O A:HOH404 3.3 21.2 1.0 CD A:LYS146 3.6 19.7 1.0 OD1 A:ASP12 3.6 20.1 1.0 CE A:LYS146 3.7 19.2 1.0 CB A:ASN112 3.7 21.1 1.0 CA A:SER111 3.8 21.4 1.0 C A:SER111 3.9 19.9 1.0 CA A:ASN112 4.0 21.2 1.0 CG A:ASN112 4.1 21.4 1.0 O A:HOH551 4.2 38.3 1.0 OG A:SER111 4.2 23.1 1.0 OD1 A:ASN112 4.5 22.8 1.0 CB A:SER111 4.5 20.0 1.0 O A:HOH406 4.5 38.0 1.0 O A:HOH403 4.6 22.4 1.0 ND2 A:ASN112 4.6 22.4 1.0 O A:GLY110 4.7 23.9 1.0 CG A:ASP12 4.8 18.5 1.0 CG A:LYS146 4.9 18.5 1.0 N A:SER113 4.9 21.9 1.0 C A:ASN112 4.9 21.6 1.0 N A:SER111 5.0 20.9 1.0 O A:HOH519 5.0 39.1 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Had Family Hydrolase DR_1622 From Deinococcus Radiodurans R1 (Target Efi-501256) with Bound Magnesium


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 Hydrolase DR_1622 From Deinococcus Radiodurans R1 (Target Efi-501256) with Bound Magnesium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:34.8 occ:1.00 OG A:SER111 2.7 23.1 1.0 OD1 A:ASP14 3.0 38.0 1.0 CL A:CL302 3.1 24.9 1.0 O A:HOH404 3.1 21.2 1.0 N A:ASP14 3.2 19.4 1.0 CB A:SER111 3.4 20.0 1.0 CB A:LEU13 3.4 19.8 1.0 CG A:ASP14 3.5 28.4 1.0 OD1 A:ASP12 3.6 20.1 1.0 CB A:ASP14 3.7 19.7 1.0 CA A:SER111 3.8 21.4 1.0 N A:LEU13 3.9 19.6 1.0 CA A:LEU13 4.0 19.9 1.0 C A:LEU13 4.1 22.9 1.0 CA A:ASP14 4.1 19.7 1.0 CD2 A:LEU13 4.1 23.0 1.0 OG A:SER113 4.1 26.8 1.0 N A:ASN112 4.2 21.7 1.0 OD2 A:ASP14 4.2 32.1 1.0 CG A:LEU13 4.2 21.9 1.0 C A:SER111 4.5 19.9 1.0 CG A:ASP12 4.6 18.5 1.0 N A:SER113 4.7 21.9 1.0 O A:GLY110 4.8 23.9 1.0 NZ A:LYS146 4.9 19.8 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Had Family Hydrolase DR_1622 From Deinococcus Radiodurans R1 (Target Efi-501256) with Bound Magnesium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Had Family Hydrolase DR_1622 From Deinococcus Radiodurans R1 (Target Efi-501256) with Bound Magnesium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:44.5 occ:1.00 O A:HOH459 2.8 35.1 1.0 N A:ALA94 2.8 23.6 1.0 O A:ILE90 3.0 25.2 1.0 N A:ALA93 3.2 26.8 1.0 O A:HOH516 3.3 39.5 1.0 CB A:ALA94 3.4 22.9 1.0 CB A:ALA89 3.6 26.0 1.0 OE1 A:GLU95 3.6 33.0 1.0 N A:GLY92 3.6 25.8 1.0 CA A:ALA94 3.7 24.0 1.0 C A:ALA93 3.8 25.5 1.0 CA A:ALA93 3.8 24.7 1.0 CB A:ALA93 3.9 22.3 1.0 C A:GLY92 3.9 22.9 1.0 C A:ILE90 4.1 26.7 1.0 CA A:GLY92 4.2 28.5 1.0 C A:GLU91 4.3 27.0 1.0 CA A:GLU91 4.5 29.6 1.0 O A:HOH506 4.5 48.1 1.0 O A:HOH458 4.6 48.1 1.0 C A:ALA89 4.6 25.8 1.0 N A:GLU95 4.7 29.4 1.0 CA A:ALA89 4.7 29.1 1.0 N A:GLU91 4.7 27.5 1.0 CD A:GLU95 4.7 54.8 1.0 C A:ALA94 4.8 28.3 1.0 O A:GLY92 4.8 24.2 1.0 CD2 A:LEU127 4.8 27.9 1.0 N A:ILE90 4.9 25.1 1.0 O A:ALA89 4.9 29.9 1.0 O A:ALA93 4.9 23.1 1.0 O A:HOH460 5.0 44.5 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.N.Allen, D.Dunaway-Mariano, J.A.Gerlt, S.C.Almo. Crystal Structure of Had Hydrolase DR_1622 Deinococcus Radiodurans R1 (Target Efi-501256) To Be Published.