Chlorine in PDB 4ggb: Crystal Structure of A Proposed Galactarolactone Cycloisomerase From Agrobacterium Tumefaciens, Target Efi-500704, with Bound Ca, Disordered Loops

The structure of Crystal Structure of A Proposed Galactarolactone Cycloisomerase From Agrobacterium Tumefaciens, Target Efi-500704, with Bound Ca, Disordered Loops, PDB code: 4ggb was solved by M.W.Vetting, J.T.Bouvier, L.L.Morisco, S.R.Wasserman, S.Sojitra, H.J.Imker, J.A.Gerlt, S.C.Almo, Enzyme Function Initiative (Efi), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.70 / 2.00
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	132.178, 132.178, 95.472, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 23.4

The structure of Crystal Structure of A Proposed Galactarolactone Cycloisomerase From Agrobacterium Tumefaciens, Target Efi-500704, with Bound Ca, Disordered Loops also contains other interesting chemical elements:

Calcium

(Ca)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of A Proposed Galactarolactone Cycloisomerase From Agrobacterium Tumefaciens, Target Efi-500704, with Bound Ca, Disordered Loops (pdb code 4ggb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of A Proposed Galactarolactone Cycloisomerase From Agrobacterium Tumefaciens, Target Efi-500704, with Bound Ca, Disordered Loops, PDB code: 4ggb:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Crystal Structure of A Proposed Galactarolactone Cycloisomerase From Agrobacterium Tumefaciens, Target Efi-500704, with Bound Ca, Disordered Loops


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 Proposed Galactarolactone Cycloisomerase From Agrobacterium Tumefaciens, Target Efi-500704, with Bound Ca, Disordered Loops within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:25.5 occ:1.00 N A:GLY250 3.1 20.0 1.0 N A:GLY253 3.2 10.8 1.0 N A:TYR252 3.2 10.7 1.0 CB A:TYR252 3.4 12.8 1.0 C A:GLY250 3.4 17.2 1.0 CA A:GLY250 3.5 14.8 1.0 CA A:TYR252 3.6 11.7 1.0 O A:GLY250 3.7 14.4 1.0 CB A:HIS249 3.8 34.4 1.0 N A:ARG251 3.8 14.5 1.0 NH2 A:ARG91 3.9 17.0 0.6 C A:TYR252 3.9 11.9 1.0 CD A:ARG91 3.9 23.3 0.6 CD2 A:TYR252 4.0 12.0 1.0 CA A:GLY253 4.2 10.9 1.0 O A:HOH581 4.2 21.4 1.0 CG A:TYR252 4.2 17.6 1.0 C A:ARG251 4.2 10.4 1.0 CD A:ARG91 4.3 23.8 0.4 C A:HIS249 4.3 22.8 1.0 CD1 A:LEU95 4.3 11.8 1.0 CA A:ARG251 4.6 9.4 1.0 CA A:HIS249 4.7 26.2 1.0 CZ A:ARG91 4.8 21.3 0.6 NE A:ARG91 4.8 24.5 0.6 CG A:HIS249 4.8 45.1 1.0 OH A:TYR82 4.9 18.5 1.0 CG A:ARG91 4.9 22.0 0.6 CG A:ARG91 5.0 21.9 0.4 ND1 A:HIS249 5.0 51.0 1.0

Chlorine binding site 2 out of 5 in the Crystal Structure of A Proposed Galactarolactone Cycloisomerase From Agrobacterium Tumefaciens, Target Efi-500704, with Bound Ca, Disordered Loops


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 Proposed Galactarolactone Cycloisomerase From Agrobacterium Tumefaciens, Target Efi-500704, with Bound Ca, Disordered Loops within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:36.0 occ:1.00 O A:HOH633 2.9 30.2 1.0 NE1 A:TRP45 3.1 16.7 1.0 NH2 A:ARG367 3.3 32.2 1.0 CG1 A:VAL43 3.6 16.8 1.0 CB A:VAL43 3.9 17.8 1.0 CD1 A:TRP45 4.0 15.6 1.0 CZ A:ARG367 4.2 36.3 1.0 CE2 A:TRP45 4.2 24.9 1.0 NE A:ARG367 4.2 38.9 1.0 CZ2 A:TRP45 4.6 21.3 1.0 NZ A:LYS111 4.7 20.4 1.0 CG2 A:VAL43 4.7 19.1 1.0 O A:VAL43 4.9 16.2 1.0 CB A:ILE365 4.9 29.0 1.0

Chlorine binding site 3 out of 5 in the Crystal Structure of A Proposed Galactarolactone Cycloisomerase From Agrobacterium Tumefaciens, Target Efi-500704, with Bound Ca, Disordered Loops


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 Proposed Galactarolactone Cycloisomerase From Agrobacterium Tumefaciens, Target Efi-500704, with Bound Ca, Disordered Loops within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:25.7 occ:0.50 O A:HOH616 2.9 22.6 0.5 N A:LEU93 3.1 12.2 1.0 N A:GLY92 3.1 11.6 1.0 C A:GLN90 3.4 12.2 1.0 CA A:GLY92 3.4 11.0 1.0 CA A:GLN90 3.5 18.6 1.0 O A:GLN90 3.6 22.4 1.0 C A:GLY92 3.7 11.9 1.0 N A:ARG91 3.8 20.0 0.4 CB A:GLN90 3.8 20.0 1.0 N A:ARG91 3.8 19.7 0.6 CB A:LEU93 4.0 13.4 1.0 C A:ARG91 4.1 16.8 0.6 C A:ARG91 4.1 16.7 0.4 CA A:LEU93 4.1 14.7 1.0 CA A:ARG91 4.5 18.6 0.4 CA A:ARG91 4.5 18.4 0.6 CG A:GLN90 4.6 22.2 1.0 O A:GLY89 4.8 50.9 1.0 N A:GLN90 4.8 21.4 1.0 O A:GLY92 4.9 10.9 1.0 O A:ARG91 5.0 14.7 0.6

Chlorine binding site 4 out of 5 in the Crystal Structure of A Proposed Galactarolactone Cycloisomerase From Agrobacterium Tumefaciens, Target Efi-500704, with Bound Ca, Disordered Loops


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of A Proposed Galactarolactone Cycloisomerase From Agrobacterium Tumefaciens, Target Efi-500704, with Bound Ca, Disordered Loops within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl407 b:59.8 occ:1.00 NH1 A:ARG338 3.4 27.0 1.0 CD1 A:ILE304 3.5 26.3 1.0 NH2 A:ARG338 3.5 24.2 1.0 N A:ASP331 3.6 36.2 1.0 OD1 A:ASN335 3.7 36.6 1.0 CZ A:ARG338 3.9 26.5 1.0 O A:ASP331 3.9 40.6 1.0 CA A:PHE330 4.2 18.8 1.0 O A:GLU329 4.3 17.2 1.0 CG1 A:ILE304 4.3 24.0 1.0 CD2 A:PHE330 4.3 29.4 1.0 C A:PHE330 4.4 20.0 1.0 CB A:ASP331 4.5 41.5 1.0 CA A:ASP331 4.5 36.9 1.0 CE A:MET328 4.5 37.9 1.0 CG A:PHE330 4.6 28.3 1.0 C A:ASP331 4.6 38.1 1.0 CG A:ASN335 4.6 30.6 1.0 CE2 A:PHE330 4.6 32.4 1.0 NE2 A:GLN339 4.8 29.2 1.0 CB A:PHE330 5.0 24.5 1.0 CB A:ASN335 5.0 22.9 1.0

Chlorine binding site 5 out of 5 in the Crystal Structure of A Proposed Galactarolactone Cycloisomerase From Agrobacterium Tumefaciens, Target Efi-500704, with Bound Ca, Disordered Loops


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of A Proposed Galactarolactone Cycloisomerase From Agrobacterium Tumefaciens, Target Efi-500704, with Bound Ca, Disordered Loops within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl408 b:36.3 occ:1.00 O A:HOH651 3.1 26.9 1.0 N A:SER116 3.2 13.6 1.0 CG A:MET119 3.3 21.8 1.0 CA A:ALA115 3.6 14.3 1.0 O A:HOH610 3.6 48.8 1.0 CB A:MET119 3.9 13.5 1.0 C A:ALA115 3.9 15.7 1.0 CB A:SER116 4.0 13.8 1.0 CB A:ALA115 4.0 14.2 1.0 O A:GLY114 4.2 22.4 1.0 CA A:SER116 4.2 14.5 1.0 O A:ASP357 4.6 21.7 1.0 CE A:MET119 4.7 24.9 1.0 SD A:MET119 4.7 29.0 1.0 N A:ALA115 4.7 20.6 1.0 O A:SER116 4.8 13.5 1.0 C A:GLY114 4.9 21.8 1.0 O A:HOH622 4.9 31.1 1.0

M.W.Vetting, J.T.Bouvier, J.A.Gerlt, S.C.Almo. Purification, Crystallization and Structural Elucidation of D-Galactaro-1,4-Lactone Cycloisomerase From Agrobacterium Tumefaciens Involved in Pectin Degradation. Acta Crystallogr.,Sect.F V. 72 36 2016.
PubMed: 26750482
DOI: 10.1107/S2053230X15023286