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Chlorine in PDB 3k14: Co-Crystal Structure of 2C-Methyl-D-Erythritol 2,4-Cyclodiphosphate Synthase From Burkholderia Pseudomallei with Fol Fragment 535, Ethyl 3-Methyl-5,6-Dihydroimidazo[2,1-B][1,3]Thiazole-2-Carboxylate

Enzymatic activity of Co-Crystal Structure of 2C-Methyl-D-Erythritol 2,4-Cyclodiphosphate Synthase From Burkholderia Pseudomallei with Fol Fragment 535, Ethyl 3-Methyl-5,6-Dihydroimidazo[2,1-B][1,3]Thiazole-2-Carboxylate

All present enzymatic activity of Co-Crystal Structure of 2C-Methyl-D-Erythritol 2,4-Cyclodiphosphate Synthase From Burkholderia Pseudomallei with Fol Fragment 535, Ethyl 3-Methyl-5,6-Dihydroimidazo[2,1-B][1,3]Thiazole-2-Carboxylate:
4.6.1.12;

Protein crystallography data

The structure of Co-Crystal Structure of 2C-Methyl-D-Erythritol 2,4-Cyclodiphosphate Synthase From Burkholderia Pseudomallei with Fol Fragment 535, Ethyl 3-Methyl-5,6-Dihydroimidazo[2,1-B][1,3]Thiazole-2-Carboxylate, PDB code: 3k14 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) 26.95 / 1.70
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 117.117, 67.914, 60.363, 90.00, 96.39, 90.00
R / Rfree (%) 17.7 / 19.8

Other elements in 3k14:

The structure of Co-Crystal Structure of 2C-Methyl-D-Erythritol 2,4-Cyclodiphosphate Synthase From Burkholderia Pseudomallei with Fol Fragment 535, Ethyl 3-Methyl-5,6-Dihydroimidazo[2,1-B][1,3]Thiazole-2-Carboxylate also contains other interesting chemical elements:

Potassium (K) 1 atom
Zinc (Zn) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Co-Crystal Structure of 2C-Methyl-D-Erythritol 2,4-Cyclodiphosphate Synthase From Burkholderia Pseudomallei with Fol Fragment 535, Ethyl 3-Methyl-5,6-Dihydroimidazo[2,1-B][1,3]Thiazole-2-Carboxylate (pdb code 3k14). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Co-Crystal Structure of 2C-Methyl-D-Erythritol 2,4-Cyclodiphosphate Synthase From Burkholderia Pseudomallei with Fol Fragment 535, Ethyl 3-Methyl-5,6-Dihydroimidazo[2,1-B][1,3]Thiazole-2-Carboxylate, PDB code: 3k14:

Chlorine binding site 1 out of 1 in 3k14

Go back to Chlorine Binding Sites List in 3k14
Chlorine binding site 1 out of 1 in the Co-Crystal Structure of 2C-Methyl-D-Erythritol 2,4-Cyclodiphosphate Synthase From Burkholderia Pseudomallei with Fol Fragment 535, Ethyl 3-Methyl-5,6-Dihydroimidazo[2,1-B][1,3]Thiazole-2-Carboxylate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Co-Crystal Structure of 2C-Methyl-D-Erythritol 2,4-Cyclodiphosphate Synthase From Burkholderia Pseudomallei with Fol Fragment 535, Ethyl 3-Methyl-5,6-Dihydroimidazo[2,1-B][1,3]Thiazole-2-Carboxylate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl165

b:32.5
occ:1.00
 O A:HOH186 3.0 24.4 1.0
N A:LYS138 3.2 12.5 1.0
N A:ASN136 3.3 12.9 1.0
CG A:GLN103 3.7 12.4 1.0
CA A:GLY143 3.7 10.5 1.0
CB A:THR135 3.7 14.4 1.0
N A:GLU137 3.7 12.1 1.0
CA A:LYS138 3.7 12.5 1.0
CB A:GLN103 3.8 12.1 1.0
CA A:GLN103 3.8 12.0 1.0
C A:ASN136 3.9 12.0 1.0
CA A:ASN136 4.0 12.2 1.0
OG1 A:THR135 4.1 14.2 1.0
CB A:ASN136 4.2 12.0 1.0
C A:GLU137 4.2 12.3 1.0
C A:THR135 4.3 13.8 1.0
CA A:THR135 4.3 14.1 1.0
O A:GLY143 4.3 11.3 1.0
CA A:GLU137 4.4 13.0 1.0
N A:GLY143 4.4 10.5 1.0
O A:HOH304 4.4 35.5 1.0
O A:LEU142 4.5 12.2 1.0
N A:GLN103 4.5 11.5 1.0
C A:GLY143 4.5 11.2 1.0
O A:HOH220 4.5 26.9 1.0
O A:ASN136 4.6 11.5 1.0
C A:LYS138 4.6 12.5 1.0
CG2 A:THR135 4.6 15.8 1.0
O A:HOH264 4.7 17.4 1.0
C A:LEU142 4.7 10.6 1.0
CG A:LYS138 4.8 14.9 1.0
N A:LEU139 4.8 11.7 1.0
CB A:LYS138 4.8 13.1 1.0
C A:ALA102 5.0 12.0 1.0
O A:ALA102 5.0 12.2 1.0

Reference:

D.W.Begley, R.C.Hartley, D.R.Davies, T.E.Edwards, J.T.Leonard, J.Abendroth, C.A.Burris, J.Bhandari, P.J.Myler, B.L.Staker, L.J.Stewart. Leveraging Structure Determination with Fragment Screening For Infectious Disease Drug Targets: Mecp Synthase From Burkholderia Pseudomallei. J Struct Funct Genomics V. 12 63 2011.
PubMed: 21359640
DOI: 10.1007/S10969-011-9102-6
Page generated: Sat Dec 12 09:49:57 2020

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