Calcium in PDB 3h81: Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Tuberculosis

All present enzymatic activity of Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Tuberculosis:
4.2.1.17;

The structure of Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Tuberculosis, PDB code: 3h81 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)	50.00 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	133.853, 130.947, 102.218, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 19.2

The binding sites of Calcium atom in the Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Tuberculosis (pdb code 3h81). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Tuberculosis, PDB code: 3h81:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca279 b:18.9 occ:1.00 O C:HOH325 2.3 16.9 1.0 O A:HOH306 2.3 18.1 1.0 O A:HOH311 2.3 15.8 1.0 OE1 A:GLN260 2.3 16.2 1.0 O C:LEU94 2.4 17.3 1.0 O A:PHE255 2.4 15.7 1.0 C A:PHE255 3.4 15.7 1.0 CD A:GLN260 3.5 15.6 1.0 C C:LEU94 3.5 17.6 1.0 CA A:PHE255 3.9 15.2 1.0 NE2 A:GLN260 4.1 15.5 1.0 CB A:PHE255 4.1 15.5 1.0 CA C:THR95 4.2 17.0 1.0 N C:THR95 4.2 17.1 1.0 O C:HOH327 4.4 30.3 1.0 O A:HOH484 4.4 42.5 1.0 O A:HOH466 4.5 33.4 1.0 CD1 A:PHE255 4.5 16.9 1.0 N A:ALA256 4.6 15.8 1.0 O C:HOH292 4.6 43.9 1.0 N C:LEU94 4.6 18.2 1.0 O A:THR257 4.6 17.0 1.0 O C:ALA92 4.6 19.1 1.0 CA C:LEU94 4.6 17.9 1.0 C C:ASP93 4.7 18.9 1.0 CG A:GLN260 4.7 15.9 1.0 CB A:SER261 4.7 17.8 1.0 CG A:PHE255 4.8 16.0 1.0 O C:ASP93 4.8 18.7 1.0 N A:SER261 4.9 17.0 1.0 CA A:ALA256 5.0 16.3 1.0 C C:THR95 5.0 16.6 1.0

Calcium binding site 2 out of 3 in the Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca279 b:21.8 occ:1.00 O A:HOH377 2.2 27.8 1.0 O B:HOH307 2.2 19.7 1.0 O C:HOH355 2.3 22.9 1.0 O C:ARG193 2.3 18.4 1.0 O B:ARG193 2.3 17.5 1.0 O A:ARG193 2.4 19.5 1.0 C C:ARG193 3.5 18.3 1.0 C A:ARG193 3.5 19.3 1.0 C B:ARG193 3.5 18.6 1.0 O C:HOH363 3.9 39.3 1.0 O B:HOH542 4.0 42.8 1.0 CA C:SER194 4.0 17.7 1.0 CA A:SER194 4.1 18.7 1.0 CA B:SER194 4.1 18.6 1.0 N C:SER194 4.2 17.5 1.0 N A:SER194 4.2 18.8 1.0 N B:SER194 4.2 18.7 1.0 C C:SER194 4.3 17.2 1.0 O B:HOH633 4.3 39.5 1.0 C A:SER194 4.3 18.3 1.0 O A:HOH595 4.4 40.3 1.0 C B:SER194 4.4 18.8 1.0 O C:SER194 4.5 18.0 1.0 CA A:ARG193 4.6 19.6 1.0 O A:SER194 4.6 18.5 1.0 O C:HOH593 4.6 44.0 1.0 CA C:ARG193 4.6 18.6 1.0 CA B:ARG193 4.6 19.0 1.0 O B:SER194 4.6 19.3 1.0 N C:GLY195 4.9 16.8 1.0 N A:GLY195 4.9 17.5 1.0 O C:HOH387 5.0 22.4 1.0

Calcium binding site 3 out of 3 in the Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca280 b:20.8 occ:1.00 O B:HOH337 2.3 22.7 1.0 O B:LEU94 2.3 19.4 1.0 O C:PHE255 2.4 16.0 1.0 O C:HOH353 2.4 17.0 1.0 O B:HOH315 2.4 16.2 1.0 OE1 C:GLN260 2.4 15.2 1.0 C C:PHE255 3.4 16.5 1.0 CD C:GLN260 3.5 17.6 1.0 C B:LEU94 3.5 19.7 1.0 CA C:PHE255 3.9 16.1 1.0 NE2 C:GLN260 4.0 16.7 1.0 CA B:THR95 4.2 18.2 1.0 CB C:PHE255 4.2 16.2 1.0 N B:THR95 4.2 18.9 1.0 O B:HOH287 4.3 39.3 1.0 O C:HOH344 4.4 32.0 1.0 O C:HOH443 4.5 30.9 1.0 N C:ALA256 4.5 16.8 1.0 O C:THR257 4.6 18.8 1.0 N B:LEU94 4.6 21.0 1.0 CD1 C:PHE255 4.6 18.6 1.0 O B:ALA92 4.6 21.7 1.0 CA B:LEU94 4.6 20.5 1.0 CB C:SER261 4.7 20.0 1.0 C B:ASP93 4.7 21.7 1.0 CG C:GLN260 4.8 17.6 1.0 O B:ASP93 4.9 21.8 1.0 CA C:ALA256 4.9 17.2 1.0 N C:SER261 4.9 19.2 1.0 CG C:PHE255 4.9 17.4 1.0 O C:HOH580 5.0 40.5 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