Chlorine in PDB 3umb: Crystal Structure of the L-2-Haloacid Dehalogenase RSC1362

All present enzymatic activity of Crystal Structure of the L-2-Haloacid Dehalogenase RSC1362:
3.8.1.2;

The structure of Crystal Structure of the L-2-Haloacid Dehalogenase RSC1362, PDB code: 3umb was solved by P.Petit, P.W.Y.Chan, A.Savchenko, A.F.Yakunin, E.A.Edwards, E.F.Pai, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.67 / 2.20
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.380, 129.570, 54.300, 90.00, 90.00, 90.00
R / Rfree (%)	23 / 28.3

The structure of Crystal Structure of the L-2-Haloacid Dehalogenase RSC1362 also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Potassium	(K)	2 atoms
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of the L-2-Haloacid Dehalogenase RSC1362 (pdb code 3umb). 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 the L-2-Haloacid Dehalogenase RSC1362, PDB code: 3umb:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of the L-2-Haloacid Dehalogenase RSC1362


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 the L-2-Haloacid Dehalogenase RSC1362 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl236 b:23.4 occ:0.50 O A:HOH258 2.9 19.3 1.0 O A:PRO56 2.9 19.9 1.0 C A:PRO56 3.8 20.4 1.0 O A:HOH275 3.8 21.2 1.0 CA A:SER57 4.0 22.2 1.0 OG A:SER57 4.1 23.8 1.0 O A:HOH306 4.1 19.5 0.2 N A:SER57 4.2 21.5 1.0 CB A:SER57 4.3 22.4 1.0 K A:K235 4.5 35.5 1.0 CD1 A:LEU153 4.5 15.4 1.0 CB A:PRO56 4.9 19.4 1.0 CA A:PRO56 4.9 19.2 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of the L-2-Haloacid Dehalogenase RSC1362


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 the L-2-Haloacid Dehalogenase RSC1362 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl237 b:40.4 occ:1.00 CG1 A:VAL18 3.8 44.0 1.0 CB A:ARG41 4.0 26.1 1.0 CE1 A:TYR95 4.1 51.4 1.0 O A:SER37 4.2 29.9 1.0 CE3 A:TRP40 4.3 22.9 1.0 OH A:TYR95 4.3 55.6 1.0 CA A:ARG41 4.4 25.3 1.0 N A:ARG41 4.4 24.6 1.0 CD2 A:TRP40 4.5 22.8 1.0 O A:HOH304 4.5 39.0 1.0 CD A:ARG41 4.5 33.1 1.0 CZ A:TYR95 4.6 52.6 1.0 CZ3 A:TRP40 4.7 23.2 1.0 CG A:ARG41 4.7 30.5 1.0 CG A:TRP40 4.8 22.7 1.0 CB A:TRP40 5.0 24.1 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of the L-2-Haloacid Dehalogenase RSC1362


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 the L-2-Haloacid Dehalogenase RSC1362 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl238 b:27.9 occ:1.00 OD2 A:ASP46 3.1 21.3 1.0 CG A:ASP46 3.6 19.1 1.0 CB A:ASP46 3.9 16.5 1.0 CD1 A:ILE50 4.4 6.5 1.0 CZ A:ARG43 4.4 27.9 1.0 NE A:ARG43 4.4 19.8 1.0 NH2 A:ARG43 4.5 29.2 1.0 OD1 A:ASP46 4.5 18.1 1.0 CD A:ARG43 4.6 18.6 1.0 NH1 A:ARG43 4.8 29.9 1.0

P.W.Y.Chan, T.K.W.To, P.Petit, C.Tran, M.Waelti, A.Savchenko, A.F.Yakunin, E.A.Edwards, E.F.Pai. Structural Adaptations of L-2-Haloacid Dehalogenases That Enable Hydrolytic Defluorination To Be Published.