Iodine in PDB 3t3w: Crystal Structure of Probable Enoyl-Coa Hydratase From Mycobacterium Thermoresistibile

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

The structure of Crystal Structure of Probable Enoyl-Coa Hydratase From Mycobacterium Thermoresistibile, PDB code: 3t3w 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)	49.22 / 1.80
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	124.240, 124.240, 212.250, 90.00, 90.00, 90.00
R / Rfree (%)	13.9 / 16.5

The structure of Crystal Structure of Probable Enoyl-Coa Hydratase From Mycobacterium Thermoresistibile also contains other interesting chemical elements:

Zinc

(Zn)

6 atoms

The binding sites of Iodine atom in the Crystal Structure of Probable Enoyl-Coa Hydratase From Mycobacterium Thermoresistibile (pdb code 3t3w). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Crystal Structure of Probable Enoyl-Coa Hydratase From Mycobacterium Thermoresistibile, PDB code: 3t3w:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Crystal Structure of Probable Enoyl-Coa Hydratase From Mycobacterium Thermoresistibile


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of Probable Enoyl-Coa Hydratase From Mycobacterium Thermoresistibile within 5.0Å range: probe atom residue distance (Å) B Occ E:I310 b:64.2 occ:1.00 O E:HOH953 3.1 16.5 1.0 O E:HOH792 3.6 31.4 1.0 O E:HOH1186 3.6 21.7 1.0 O E:HOH577 3.8 19.3 1.0 O E:ASP204 4.1 12.3 1.0 CB E:ASP204 4.2 14.4 1.0 CD E:ARG68 4.2 13.7 1.0 OD1 E:ASP204 4.3 17.5 1.0 CG E:ASP204 4.3 15.8 1.0 CB E:ARG208 4.4 11.8 1.0 NE E:ARG68 4.4 14.4 1.0 CD E:ARG208 4.4 12.2 1.0 CA E:ASP204 4.6 13.3 1.0 C E:ASP204 4.7 12.8 1.0 CG2 E:THR29 4.8 9.6 1.0 CG E:ARG208 4.9 12.4 1.0 OG1 E:THR29 4.9 10.7 1.0 OD2 E:ASP204 5.0 16.0 1.0

Iodine binding site 2 out of 2 in the Crystal Structure of Probable Enoyl-Coa Hydratase From Mycobacterium Thermoresistibile


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of Probable Enoyl-Coa Hydratase From Mycobacterium Thermoresistibile within 5.0Å range: probe atom residue distance (Å) B Occ F:I310 b:53.6 occ:1.00 N F:GLU44 3.6 12.1 1.0 CD F:PRO43 3.7 12.9 1.0 CB F:GLU44 4.0 12.4 1.0 N F:PRO43 4.0 12.2 1.0 CB F:PRO43 4.0 13.2 1.0 CG F:PRO43 4.2 13.0 1.0 CG F:ASN42 4.2 13.0 1.0 CB F:ASN42 4.3 12.5 1.0 CA F:GLU44 4.4 11.6 1.0 ND2 F:ASN42 4.4 12.7 1.0 CA F:PRO43 4.4 12.1 1.0 C F:PRO43 4.4 12.1 1.0 OD1 F:ASN42 4.6 13.3 1.0 C F:ASN42 4.8 11.9 1.0 OE1 F:GLU44 5.0 13.7 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