Calcium in PDB 4pet: Crystal Structure of A Trap Periplasmic Solute Binding Protein From Colwellia Psychrerythraea (CPS_0129, Target Efi-510097) with Bound Calcium and Pyruvate

The structure of Crystal Structure of A Trap Periplasmic Solute Binding Protein From Colwellia Psychrerythraea (CPS_0129, Target Efi-510097) with Bound Calcium and Pyruvate, PDB code: 4pet was solved by M.W.Vetting, N.F.Al Obaidi, L.L.Morisco, S.R.Wasserman, M.Stead, J.D.Attonito, A.Scott Glenn, S.Chowdhury, B.Evans, B.Hillerich, J.Love, R.D.Seidel, K.L.Whalen, 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)	34.26 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.827, 70.249, 154.927, 90.00, 90.00, 90.00
R / Rfree (%)	15.4 / 20.7

The structure of Crystal Structure of A Trap Periplasmic Solute Binding Protein From Colwellia Psychrerythraea (CPS_0129, Target Efi-510097) with Bound Calcium and Pyruvate also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Calcium atom in the Crystal Structure of A Trap Periplasmic Solute Binding Protein From Colwellia Psychrerythraea (CPS_0129, Target Efi-510097) with Bound Calcium and Pyruvate (pdb code 4pet). 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 Periplasmic Solute Binding Protein From Colwellia Psychrerythraea (CPS_0129, Target Efi-510097) with Bound Calcium and Pyruvate, PDB code: 4pet:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of A Trap Periplasmic Solute Binding Protein From Colwellia Psychrerythraea (CPS_0129, Target Efi-510097) with Bound Calcium and Pyruvate


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 Periplasmic Solute Binding Protein From Colwellia Psychrerythraea (CPS_0129, Target Efi-510097) with Bound Calcium and Pyruvate within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca403 b:20.5 occ:1.00 OE1 A:GLN158 2.3 17.0 1.0 OE2 A:GLU241 2.4 24.5 1.0 O A:TRP217 2.4 20.4 1.0 OE2 A:GLU216 2.4 20.1 1.0 O1 A:PYR402 2.4 19.0 1.0 OE1 A:GLU216 2.5 18.9 1.0 O3 A:PYR402 2.6 25.0 1.0 CD A:GLU216 2.8 22.6 1.0 CD A:GLU241 3.0 19.3 1.0 OE1 A:GLU241 3.2 27.9 1.0 C1 A:PYR402 3.3 21.4 1.0 C2 A:PYR402 3.4 32.7 1.0 CD A:GLN158 3.4 23.2 1.0 HE22 A:GLN158 3.5 25.9 1.0 C A:TRP217 3.5 28.2 1.0 HH12 A:ARG179 3.6 24.0 1.0 HE1 A:HIS240 3.6 22.1 1.0 HH A:TYR101 3.7 28.2 1.0 OH A:TYR101 3.7 23.5 1.0 NE2 A:GLN158 3.8 21.6 1.0 HA A:TRP217 3.9 25.8 1.0 HA A:VAL218 4.0 20.4 1.0 HD2 A:PRO181 4.1 32.5 1.0 HG3 A:PRO181 4.1 27.3 1.0 CA A:TRP217 4.2 21.5 1.0 HG2 A:PRO181 4.2 27.3 1.0 NH1 A:ARG179 4.3 20.0 1.0 O A:HOH609 4.3 20.2 1.0 CG A:GLU216 4.3 25.9 1.0 CG A:GLU241 4.4 19.7 1.0 HH11 A:ARG179 4.4 24.0 1.0 HD3 A:PRO181 4.4 32.5 1.0 HG1 A:THR244 4.4 31.7 1.0 CE1 A:HIS240 4.4 18.4 1.0 HG22 A:VAL218 4.5 26.4 1.0 CG A:PRO181 4.5 22.8 1.0 CD A:PRO181 4.5 27.1 1.0 HB3 A:GLN158 4.5 22.4 1.0 HG3 A:GLU241 4.5 23.6 1.0 O2 A:PYR402 4.5 15.4 1.0 N A:VAL218 4.6 17.2 1.0 N A:TRP217 4.6 17.6 1.0 HB2 A:GLU241 4.6 21.4 1.0 HG2 A:GLU216 4.7 31.1 1.0 HE21 A:GLN158 4.7 25.9 1.0 CG A:GLN158 4.7 14.9 1.0 HG3 A:GLU216 4.7 31.1 1.0 C A:GLU216 4.7 20.6 1.0 CA A:VAL218 4.7 17.0 1.0 HG21 A:THR244 4.7 30.7 1.0 O A:GLU216 4.7 22.0 1.0 HB2 A:GLU216 4.8 30.3 1.0 C3 A:PYR402 4.8 32.0 1.0 HB2 A:GLN158 4.8 22.4 1.0 HG23 A:VAL218 4.9 26.4 1.0 HB3 A:GLU241 4.9 21.4 1.0 CB A:GLU241 4.9 17.8 1.0 HD1 A:HIS240 4.9 28.5 1.0 CB A:GLN158 4.9 18.7 1.0 H A:TRP217 5.0 21.2 1.0 CZ A:TYR101 5.0 24.0 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of A Trap Periplasmic Solute Binding Protein From Colwellia Psychrerythraea (CPS_0129, Target Efi-510097) with Bound Calcium and Pyruvate


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 Periplasmic Solute Binding Protein From Colwellia Psychrerythraea (CPS_0129, Target Efi-510097) with Bound Calcium and Pyruvate within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca402 b:29.8 occ:1.00 O1 B:PYR401 2.3 29.2 1.0 OE2 B:GLU241 2.3 27.6 1.0 OE1 B:GLU216 2.4 28.7 1.0 OE1 B:GLN158 2.4 23.1 1.0 O B:TRP217 2.4 37.5 1.0 OE2 B:GLU216 2.4 28.0 1.0 O3 B:PYR401 2.6 32.0 1.0 CD B:GLU216 2.7 26.7 1.0 CD B:GLU241 3.1 27.2 1.0 C1 B:PYR401 3.2 27.8 1.0 OE1 B:GLU241 3.3 30.6 1.0 C2 B:PYR401 3.4 28.2 1.0 CD B:GLN158 3.5 31.2 1.0 C B:TRP217 3.5 33.8 1.0 HH22 B:ARG179 3.6 44.1 1.0 HE22 B:GLN158 3.6 33.6 1.0 HE2 B:HIS240 3.7 37.2 1.0 HH B:TYR101 3.8 37.6 1.0 OH B:TYR101 3.9 31.4 1.0 HA B:VAL218 3.9 32.5 1.0 NE2 B:GLN158 4.0 28.0 1.0 HG3 B:PRO181 4.0 46.8 1.0 HD2 B:PRO181 4.0 49.8 1.0 HA B:TRP217 4.0 40.6 1.0 CG B:GLU216 4.2 27.7 1.0 CA B:TRP217 4.2 33.8 1.0 O B:HOH617 4.2 26.7 1.0 HG2 B:PRO181 4.3 46.8 1.0 NH2 B:ARG179 4.3 36.8 1.0 HB3 B:GLN158 4.4 35.1 1.0 CG B:PRO181 4.4 39.0 1.0 HD3 B:PRO181 4.4 49.8 1.0 CG B:GLU241 4.4 26.9 1.0 NE2 B:HIS240 4.4 31.0 1.0 CD B:PRO181 4.4 41.5 1.0 O2 B:PYR401 4.4 24.3 1.0 HG1 B:THR244 4.5 36.6 1.0 HG3 B:GLU241 4.5 32.3 1.0 N B:VAL218 4.5 32.2 1.0 HG22 B:VAL218 4.5 32.5 1.0 N B:TRP217 4.5 28.7 1.0 HH21 B:ARG179 4.5 44.1 1.0 HB2 B:GLU216 4.6 32.6 1.0 HG2 B:GLU216 4.6 33.2 1.0 HB2 B:GLU241 4.6 34.8 1.0 HG3 B:GLU216 4.6 33.2 1.0 CA B:VAL218 4.7 27.1 1.0 CG B:GLN158 4.7 30.9 1.0 C3 B:PYR401 4.8 30.0 1.0 HB2 B:GLN158 4.8 35.1 1.0 C B:GLU216 4.8 29.4 1.0 HE21 B:GLN158 4.8 33.6 1.0 H B:TRP217 4.8 34.4 1.0 HD2 B:HIS240 4.8 38.3 1.0 CB B:GLN158 4.9 29.2 1.0 HH12 B:ARG179 4.9 37.8 1.0 HE3 B:TRP217 4.9 56.9 1.0 CB B:GLU241 5.0 29.0 1.0 HB3 B:GLU241 5.0 34.8 1.0 CB B:GLU216 5.0 27.2 1.0 O B:HOH614 5.0 33.0 1.0 CD2 B:HIS240 5.0 31.9 1.0

M.W.Vetting, N.F.Al Obaidi, L.L.Morisco, S.R.Wasserman, M.Stead, J.D.Attonito, A.Scott Glenn, S.Chowdhury, B.Evans, B.Hillerich, J.Love, R.D.Seidel, K.L.Whalen, J.A.Gerlt, S.C.Almo, Enzyme Function Initiative (Efi). Crystal Structure of A Trap Periplasmic Solute Binding Protein From Colwellia Psychrerythraea (CPS_0129, Target Efi-510097) with Bound Calcium and Pyruvate To Be Published.