Chlorine in PDB 3pk0: Crystal Structure of Short-Chain Dehydrogenase/Reductase Sdr From Mycobacterium Smegmatis

The structure of Crystal Structure of Short-Chain Dehydrogenase/Reductase Sdr From Mycobacterium Smegmatis, PDB code: 3pk0 was solved by Seattle Structural Genomics Center For Infectious Disease (Ssgcid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.23 / 1.75
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	90.140, 78.010, 155.430, 90.00, 102.22, 90.00
R / Rfree (%)	15 / 18.3

The structure of Crystal Structure of Short-Chain Dehydrogenase/Reductase Sdr From Mycobacterium Smegmatis also contains other interesting chemical elements:

Calcium

(Ca)

8 atoms

The binding sites of Chlorine atom in the Crystal Structure of Short-Chain Dehydrogenase/Reductase Sdr From Mycobacterium Smegmatis (pdb code 3pk0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Short-Chain Dehydrogenase/Reductase Sdr From Mycobacterium Smegmatis, PDB code: 3pk0:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Short-Chain Dehydrogenase/Reductase Sdr From Mycobacterium Smegmatis


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 Short-Chain Dehydrogenase/Reductase Sdr From Mycobacterium Smegmatis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl275 b:31.9 occ:1.00 CL C:CL275 2.6 33.0 1.0 O A:HOH779 3.2 29.5 1.0 NH1 A:ARG169 3.2 13.7 1.0 CB A:LEU165 3.7 9.2 1.0 NH2 A:ARG169 3.7 20.1 1.0 CD1 A:LEU165 3.8 11.4 1.0 O C:HOH526 3.8 30.8 1.0 CZ A:ARG169 4.0 14.4 1.0 O A:ALA162 4.0 9.4 1.0 CG A:LEU165 4.2 10.1 1.0 CB A:ALA162 4.3 7.2 1.0 CA A:ALA162 4.3 7.7 1.0 CB C:ALA162 4.3 8.8 1.0 CB A:PRO147 4.3 9.0 1.0 CA A:PRO147 4.4 9.1 1.0 C A:ALA162 4.6 7.8 1.0 CG A:PRO147 4.8 10.7 1.0 CA C:PRO147 4.8 9.6 1.0 O C:PRO147 4.8 8.1 1.0 CA A:LEU165 4.9 9.6 1.0 N A:GLY166 4.9 9.0 1.0 NH1 C:ARG169 4.9 12.1 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Short-Chain Dehydrogenase/Reductase Sdr From Mycobacterium Smegmatis


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 Short-Chain Dehydrogenase/Reductase Sdr From Mycobacterium Smegmatis within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl275 b:31.4 occ:1.00 CL D:CL275 2.6 30.8 1.0 O B:HOH752 3.1 37.2 1.0 NH1 B:ARG169 3.3 12.8 1.0 O D:HOH666 3.6 28.2 1.0 CB B:LEU165 3.7 8.2 1.0 NH2 B:ARG169 3.7 18.8 1.0 CD1 B:LEU165 3.8 8.5 1.0 CZ B:ARG169 4.0 15.2 1.0 O B:ALA162 4.0 7.7 1.0 CG B:LEU165 4.2 8.8 1.0 CB B:ALA162 4.2 6.8 1.0 CA B:ALA162 4.3 7.2 1.0 CB D:ALA162 4.3 7.3 1.0 CB B:PRO147 4.4 9.0 1.0 CA B:PRO147 4.4 8.8 1.0 C B:ALA162 4.6 7.2 1.0 CG B:PRO147 4.8 10.8 1.0 CA B:LEU165 4.9 7.5 1.0 CA D:PRO147 4.9 9.5 1.0 NH1 D:ARG169 4.9 11.4 1.0 O D:PRO147 4.9 9.2 1.0 N B:GLY166 5.0 7.5 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Short-Chain Dehydrogenase/Reductase Sdr From Mycobacterium Smegmatis


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 Short-Chain Dehydrogenase/Reductase Sdr From Mycobacterium Smegmatis within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl275 b:33.0 occ:1.00 CL A:CL275 2.6 31.9 1.0 O C:HOH526 3.2 30.8 1.0 NH1 C:ARG169 3.2 12.1 1.0 O A:HOH779 3.4 29.5 1.0 CB C:LEU165 3.7 7.2 1.0 CD1 C:LEU165 3.8 10.9 1.0 NH2 C:ARG169 3.8 17.0 1.0 O C:ALA162 4.0 7.3 1.0 CZ C:ARG169 4.0 13.0 1.0 CB C:ALA162 4.2 8.8 1.0 CG C:LEU165 4.3 10.9 1.0 CA C:ALA162 4.3 8.1 1.0 CB C:PRO147 4.3 10.3 1.0 CB A:ALA162 4.3 7.2 1.0 CA C:PRO147 4.3 9.6 1.0 C C:ALA162 4.6 8.2 1.0 O C:HOH541 4.8 44.0 1.0 CA A:PRO147 4.8 9.1 1.0 O A:PRO147 4.9 9.2 1.0 CG C:PRO147 4.9 9.8 1.0 CA C:LEU165 4.9 7.7 1.0 NH1 A:ARG169 4.9 13.7 1.0 N C:GLY166 4.9 7.0 1.0 O A:HOH554 5.0 43.1 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Short-Chain Dehydrogenase/Reductase Sdr From Mycobacterium Smegmatis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Short-Chain Dehydrogenase/Reductase Sdr From Mycobacterium Smegmatis within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl275 b:30.8 occ:1.00 CL B:CL275 2.6 31.4 1.0 NH1 D:ARG169 3.2 11.4 1.0 O D:HOH666 3.3 28.2 1.0 CB D:LEU165 3.7 8.2 1.0 NH2 D:ARG169 3.7 16.5 1.0 CD1 D:LEU165 3.8 9.7 1.0 O D:ALA162 3.9 6.7 1.0 CZ D:ARG169 3.9 14.4 1.0 CG D:LEU165 4.2 8.7 1.0 CB D:ALA162 4.2 7.3 1.0 CB B:ALA162 4.3 6.8 1.0 CA D:ALA162 4.3 6.8 1.0 CB D:PRO147 4.4 10.1 1.0 CA D:PRO147 4.4 9.5 1.0 C D:ALA162 4.6 7.3 1.0 O B:HOH752 4.8 37.2 1.0 O D:HOH744 4.8 48.0 1.0 CA D:LEU165 4.8 8.0 1.0 CG D:PRO147 4.9 11.1 1.0 CA B:PRO147 4.9 8.8 1.0 N D:GLY166 4.9 7.3 1.0 O B:PRO147 4.9 9.2 1.0 C D:LEU165 5.0 8.0 1.0

L.Baugh, I.Phan, D.W.Begley, M.C.Clifton, B.Armour, D.M.Dranow, B.M.Taylor, M.M.Muruthi, J.Abendroth, J.W.Fairman, D.Fox, S.H.Dieterich, B.L.Staker, A.S.Gardberg, R.Choi, S.N.Hewitt, A.J.Napuli, J.Myers, L.K.Barrett, Y.Zhang, M.Ferrell, E.Mundt, K.Thompkins, N.Tran, S.Lyons-Abbott, A.Abramov, A.Sekar, D.Serbzhinskiy, D.Lorimer, G.W.Buchko, R.Stacy, L.J.Stewart, T.E.Edwards, W.C.Van Voorhis, P.J.Myler. Increasing the Structural Coverage of Tuberculosis Drug Targets. Tuberculosis (Edinb) V. 95 142 2015.
ISSN: ISSN 1472-9792
PubMed: 25613812
DOI: 10.1016/J.TUBE.2014.12.003