Chlorine in PDB 3r6o: Crystal Structure of A Probable 2-Hydroxyhepta-2,4-Diene-1, 7- Dioateisomerase From Mycobacterium Abscessus

The structure of Crystal Structure of A Probable 2-Hydroxyhepta-2,4-Diene-1, 7- Dioateisomerase From Mycobacterium Abscessus, PDB code: 3r6o 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)	35.79 / 1.95
Space group	I 41
Cell size a, b, c (Å), α, β, γ (°)	90.680, 90.680, 76.130, 90.00, 90.00, 90.00
R / Rfree (%)	15 / 18.5

The structure of Crystal Structure of A Probable 2-Hydroxyhepta-2,4-Diene-1, 7- Dioateisomerase From Mycobacterium Abscessus also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of A Probable 2-Hydroxyhepta-2,4-Diene-1, 7- Dioateisomerase From Mycobacterium Abscessus (pdb code 3r6o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of A Probable 2-Hydroxyhepta-2,4-Diene-1, 7- Dioateisomerase From Mycobacterium Abscessus, PDB code: 3r6o:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of A Probable 2-Hydroxyhepta-2,4-Diene-1, 7- Dioateisomerase From Mycobacterium Abscessus


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 A Probable 2-Hydroxyhepta-2,4-Diene-1, 7- Dioateisomerase From Mycobacterium Abscessus within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:44.3 occ:1.00 N A:GLU81 3.1 23.1 1.0 CG A:ARG43 3.3 51.2 1.0 CB A:ALA42 3.3 43.7 1.0 CD A:PRO80 3.6 24.6 1.0 O A:GLU81 3.6 23.1 1.0 N A:PRO80 3.7 23.6 1.0 CB A:GLU81 3.7 23.9 1.0 C A:GLU81 3.7 22.6 1.0 CA A:GLU81 3.7 23.0 1.0 N A:ARG43 3.7 47.3 1.0 CG2 A:ILE79 3.9 22.8 1.0 C A:PRO80 4.2 23.0 1.0 CA A:ALA42 4.2 46.2 1.0 N A:ALA42 4.2 48.8 1.0 C A:ILE79 4.2 22.9 1.0 CG A:PRO80 4.3 25.1 1.0 CD A:ARG43 4.3 52.5 1.0 CA A:PRO80 4.4 23.4 1.0 CB A:ARG43 4.4 50.2 1.0 N A:PRO82 4.4 21.9 1.0 C A:ALA42 4.4 46.6 1.0 NH2 A:ARG43 4.5 58.0 1.0 CA A:ILE79 4.5 23.3 1.0 CA A:ARG43 4.6 48.8 1.0 CG A:GLU81 4.7 26.3 1.0 CB A:PRO80 4.7 24.3 1.0 CB A:ILE79 4.9 22.8 1.0 OG A:SER41 5.0 55.1 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of A Probable 2-Hydroxyhepta-2,4-Diene-1, 7- Dioateisomerase From Mycobacterium Abscessus


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 A Probable 2-Hydroxyhepta-2,4-Diene-1, 7- Dioateisomerase From Mycobacterium Abscessus within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:33.3 occ:1.00 OG A:SER287 3.2 27.8 1.0 N A:LYS289 3.5 27.6 1.0 N A:ALA288 3.5 26.9 1.0 N A:ASP218 3.5 26.2 1.0 O A:HOH350 3.7 29.0 1.0 O A:ASP218 3.7 25.6 1.0 CA A:PHE217 3.7 26.1 1.0 CE A:LYS289 3.8 32.0 1.0 CD1 A:PHE217 3.8 25.9 1.0 CB A:PHE217 3.9 25.3 1.0 CB A:ALA288 3.9 28.7 1.0 CB A:LYS289 4.0 28.1 1.0 CA A:ALA288 4.1 27.9 1.0 C A:PHE217 4.2 25.9 1.0 CG A:LYS289 4.2 30.2 1.0 C A:ALA288 4.2 28.0 1.0 C A:SER287 4.3 26.4 1.0 CG A:PHE217 4.3 25.5 1.0 CB A:SER287 4.3 24.7 1.0 CA A:LYS289 4.4 27.9 1.0 O A:THR216 4.5 27.8 1.0 C A:ASP218 4.5 25.4 1.0 CA A:ASP218 4.6 26.0 1.0 CA A:SER287 4.6 25.2 1.0 CD A:LYS289 4.6 32.2 1.0 O A:HOH394 4.6 51.3 1.0 CE1 A:PHE217 4.8 26.2 1.0 NZ A:LYS289 4.9 32.5 1.0 N A:PHE217 4.9 26.5 1.0 CB A:ASP218 5.0 26.9 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of A Probable 2-Hydroxyhepta-2,4-Diene-1, 7- Dioateisomerase From Mycobacterium Abscessus


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 A Probable 2-Hydroxyhepta-2,4-Diene-1, 7- Dioateisomerase From Mycobacterium Abscessus within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:38.8 occ:1.00 O A:HOH452 2.8 45.0 1.0 O A:HOH328 3.2 26.7 1.0 N A:PHE214 3.4 28.9 1.0 O A:HOH378 3.6 34.8 1.0 CD2 A:PHE214 3.6 26.8 1.0 CB A:PHE214 3.8 27.0 1.0 CB A:THR213 3.9 31.3 1.0 CA A:PHE214 4.1 28.0 1.0 CG A:PHE214 4.2 26.5 1.0 CA A:THR213 4.3 30.7 1.0 C A:THR213 4.3 29.7 1.0 CG2 A:THR213 4.5 32.3 1.0 O A:PHE214 4.5 29.2 1.0 CB A:ALA241 4.6 26.5 1.0 O A:HOH440 4.6 47.0 1.0 CE2 A:PHE214 4.7 26.4 1.0 C A:PHE214 4.8 28.4 1.0 O A:HOH431 4.8 39.1 1.0 OG1 A:THR213 5.0 33.5 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