Chlorine in PDB 3rrv: Crystal Structure of An Enoyl-Coa Hydratase/Isomerase From Mycobacterium Paratuberculosis

The structure of Crystal Structure of An Enoyl-Coa Hydratase/Isomerase From Mycobacterium Paratuberculosis, PDB code: 3rrv 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 / 2.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	77.080, 134.050, 140.970, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 23.8

The structure of Crystal Structure of An Enoyl-Coa Hydratase/Isomerase From Mycobacterium Paratuberculosis also contains other interesting chemical elements:

Calcium

(Ca)

8 atoms

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

Chlorine binding site 1 out of 2 in the Crystal Structure of An Enoyl-Coa Hydratase/Isomerase From Mycobacterium Paratuberculosis


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 An Enoyl-Coa Hydratase/Isomerase From Mycobacterium Paratuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl258 b:14.3 occ:1.00 NH1 A:ARG221 3.7 24.4 1.0 NH1 F:ARG221 3.8 20.3 1.0 NH1 C:ARG221 3.8 19.1 1.0 NH1 E:ARG221 3.9 25.1 1.0 NH2 D:ARG221 3.9 24.7 1.0 NH1 B:ARG221 4.0 15.6 1.0 O B:HOH332 4.0 16.7 1.0 NH2 F:ARG221 4.0 20.4 1.0 NH1 D:ARG221 4.0 25.3 1.0 NH2 A:ARG221 4.0 22.5 1.0 NH2 B:ARG221 4.1 19.2 1.0 O C:HOH298 4.1 11.9 1.0 NH2 C:ARG221 4.2 23.7 1.0 NH2 E:ARG221 4.2 25.9 1.0 CZ A:ARG221 4.3 23.5 1.0 CZ F:ARG221 4.4 20.8 1.0 CZ D:ARG221 4.4 25.2 1.0 CZ C:ARG221 4.5 20.6 1.0 CZ B:ARG221 4.5 16.3 1.0 CZ E:ARG221 4.5 25.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of An Enoyl-Coa Hydratase/Isomerase From Mycobacterium Paratuberculosis


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 An Enoyl-Coa Hydratase/Isomerase From Mycobacterium Paratuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl256 b:48.8 occ:1.00 N C:ALA15 3.2 27.1 1.0 CB C:ALA15 3.9 25.3 1.0 CA C:GLY14 3.9 29.6 1.0 C C:GLY14 4.0 28.9 1.0 CA C:ALA15 4.0 26.1 1.0 CD1 C:LEU201 4.1 21.3 1.0 NH2 C:ARG52 4.2 26.2 1.0 O C:ASP13 4.5 30.5 1.0 N C:LEU16 4.6 25.6 1.0 C C:ALA15 4.7 25.5 1.0 O C:HOH270 4.8 26.6 1.0 CB C:LEU201 4.9 20.7 1.0 CG C:LEU201 5.0 19.9 1.0 N C:GLY14 5.0 30.6 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