Calcium in PDB 4yic: Crystal Structure of A Trap Transporter Solute Binding Protein (IPR025997) From Bordetella Bronchiseptica RB50 (BB0280, Target Efi- 500035) with Bound Picolinic Acid

The structure of Crystal Structure of A Trap Transporter Solute Binding Protein (IPR025997) From Bordetella Bronchiseptica RB50 (BB0280, Target Efi- 500035) with Bound Picolinic Acid, PDB code: 4yic was solved by M.W.Vetting, N.F.Al Obaidi, R.Toro, L.L.Morisco, J.Benach, J.Koss, S.R.Wasserman, J.D.Attonito, A.Scott Glenn, S.Chamala, S.Chowdhury, J.Lafleur, J.Love, R.D.Seidel, K.L.Whalen, J.A.Gerlt, S.C.Almo, Enzymefunction Initiative (Efi), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.56 / 1.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	64.681, 86.141, 72.339, 90.00, 100.86, 90.00
R / Rfree (%)	14.3 / 17.3

The binding sites of Calcium atom in the Crystal Structure of A Trap Transporter Solute Binding Protein (IPR025997) From Bordetella Bronchiseptica RB50 (BB0280, Target Efi- 500035) with Bound Picolinic Acid (pdb code 4yic). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of A Trap Transporter Solute Binding Protein (IPR025997) From Bordetella Bronchiseptica RB50 (BB0280, Target Efi- 500035) with Bound Picolinic Acid, PDB code: 4yic:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of A Trap Transporter Solute Binding Protein (IPR025997) From Bordetella Bronchiseptica RB50 (BB0280, Target Efi- 500035) with Bound Picolinic Acid


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 A Trap Transporter Solute Binding Protein (IPR025997) From Bordetella Bronchiseptica RB50 (BB0280, Target Efi- 500035) with Bound Picolinic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca401 b:18.2 occ:1.00 OE1 A:GLN158 2.2 19.1 1.0 O A:TRP217 2.4 21.2 1.0 O A:HOH565 2.4 20.4 1.0 O2 A:6PC404 2.4 18.9 1.0 OE1 A:GLU216 2.4 21.8 1.0 OE2 A:GLU216 2.5 20.7 1.0 N2 A:6PC404 2.5 20.8 1.0 CD A:GLU216 2.8 21.2 1.0 C2 A:6PC404 3.3 23.5 1.0 C1 A:6PC404 3.4 21.6 1.0 CD A:GLN158 3.4 18.8 1.0 C3 A:6PC404 3.5 16.9 1.0 C A:TRP217 3.5 18.2 1.0 HH12 A:ARG179 3.6 25.6 1.0 H A:GLY181 3.8 25.1 1.0 HA A:TRP217 3.9 23.1 1.0 HE22 A:GLN158 3.9 24.6 1.0 HA A:ILE218 4.0 25.0 1.0 NE2 A:GLN158 4.1 20.5 1.0 HG12 A:ILE218 4.1 24.8 1.0 CA A:TRP217 4.2 19.2 1.0 NH1 A:ARG179 4.3 21.4 1.0 HA3 A:GLY181 4.3 24.0 1.0 CG A:GLU216 4.3 20.8 1.0 HH11 A:ARG179 4.4 25.6 1.0 O A:HOH543 4.4 18.8 1.0 HG13 A:ILE218 4.4 24.8 1.0 HG2 A:GLN158 4.4 22.8 1.0 HD2 A:PHE241 4.5 25.5 1.0 O1 A:6PC404 4.5 20.5 1.0 CG A:GLN158 4.5 19.0 1.0 O A:GLY181 4.6 24.2 1.0 N A:GLY181 4.6 20.9 1.0 N A:ILE218 4.6 20.1 1.0 OE1 A:GLU242 4.7 21.6 1.0 N A:TRP217 4.7 22.0 1.0 C6 A:6PC404 4.7 22.4 1.0 CG1 A:ILE218 4.7 20.6 1.0 HG2 A:GLU216 4.7 24.9 1.0 HB3 A:GLN158 4.7 21.1 1.0 HG3 A:GLU216 4.7 24.9 1.0 O A:GLU216 4.8 21.2 1.0 CA A:ILE218 4.8 20.9 1.0 CA A:GLY181 4.8 20.0 1.0 C A:GLU216 4.8 23.6 1.0 C4 A:6PC404 4.9 18.7 1.0 HG13 A:ILE180 4.9 26.5 1.0 HB2 A:GLU216 4.9 21.3 1.0 HE3 A:TRP217 4.9 25.3 1.0 HE21 A:GLN158 4.9 24.6 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of A Trap Transporter Solute Binding Protein (IPR025997) From Bordetella Bronchiseptica RB50 (BB0280, Target Efi- 500035) with Bound Picolinic Acid


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 A Trap Transporter Solute Binding Protein (IPR025997) From Bordetella Bronchiseptica RB50 (BB0280, Target Efi- 500035) with Bound Picolinic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca401 b:15.9 occ:1.00 OE1 B:GLN158 2.2 19.1 1.0 O B:HOH565 2.4 17.9 1.0 O B:TRP217 2.4 17.4 1.0 OE2 B:GLU216 2.4 16.5 1.0 O1 B:6PC403 2.4 16.3 1.0 OE1 B:GLU216 2.6 15.9 1.0 N2 B:6PC403 2.6 17.1 1.0 CD B:GLU216 2.9 15.2 1.0 C2 B:6PC403 3.3 18.7 1.0 C1 B:6PC403 3.4 17.5 1.0 CD B:GLN158 3.4 16.7 1.0 C B:TRP217 3.5 14.3 1.0 C3 B:6PC403 3.5 16.5 1.0 HH22 B:ARG179 3.6 21.2 1.0 H B:GLY181 3.8 23.6 1.0 HA B:TRP217 3.9 17.1 1.0 HE22 B:GLN158 3.9 22.3 1.0 HA B:ILE218 4.0 17.6 1.0 NE2 B:GLN158 4.1 18.6 1.0 HG12 B:ILE218 4.1 20.9 1.0 CA B:TRP217 4.2 14.2 1.0 HA3 B:GLY181 4.3 20.1 1.0 NH2 B:ARG179 4.3 17.7 1.0 HG13 B:ILE218 4.4 20.9 1.0 CG B:GLU216 4.4 17.2 1.0 HH21 B:ARG179 4.4 21.2 1.0 HD2 B:PHE241 4.4 21.7 1.0 O2 B:6PC403 4.5 18.1 1.0 O B:HOH568 4.5 15.9 1.0 HG2 B:GLN158 4.5 18.2 1.0 O B:GLY181 4.5 18.5 1.0 CG B:GLN158 4.6 15.2 1.0 N B:ILE218 4.6 16.4 1.0 N B:GLY181 4.6 19.7 1.0 OE1 B:GLU242 4.6 19.7 1.0 N B:TRP217 4.7 15.7 1.0 CG1 B:ILE218 4.7 17.4 1.0 HB3 B:GLN158 4.7 19.4 1.0 CA B:ILE218 4.7 14.7 1.0 C6 B:6PC403 4.7 16.7 1.0 HG2 B:GLU216 4.8 20.6 1.0 HG3 B:GLU216 4.8 20.6 1.0 CA B:GLY181 4.8 16.8 1.0 HG13 B:ILE180 4.8 24.0 1.0 C B:GLU216 4.9 18.0 1.0 C4 B:6PC403 4.9 18.9 1.0 O B:GLU216 4.9 17.0 1.0 HB2 B:GLU216 4.9 20.7 1.0 HE3 B:TRP217 4.9 20.6 1.0 HE21 B:GLN158 5.0 22.3 1.0 C B:GLY181 5.0 18.0 1.0

M.W.Vetting, N.F.Al Obaidi, R.Toro, L.L.Morisco, J.Benach, J.Koss, S.R.Wasserman, J.D.Attonito, A.Scott Glenn, S.Chamala, S.Chowdhury, J.Lafleur, J.Love, R.D.Seidel, K.L.Whalen, J.A.Gerlt, S.C.Almo, Enzyme Function Initiative (Efi). Crystal Structure of A Trap Transporter Solute Binding Protein (IPR025997) From Bordetella Bronchiseptica RB50 (BB0280, Target Efi-500035) with Bound Picolinic Acid To Be Published.