Cobalt in PDB 5iqo: Crystal Structure of the E. Coli Type 1 Pilus Subunit Fimg (Engineered Variant with Substitutions Q134E and S138E; N-Terminal Fimg Residues 1-12 Truncated) in Complex with the Donor Strand Peptide DSF_T4R-T6R- D13N

The structure of Crystal Structure of the E. Coli Type 1 Pilus Subunit Fimg (Engineered Variant with Substitutions Q134E and S138E; N-Terminal Fimg Residues 1-12 Truncated) in Complex with the Donor Strand Peptide DSF_T4R-T6R- D13N, PDB code: 5iqo was solved by C.Giese, J.Eras, A.Kern, G.Capitani, R.Glockshuber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.41 / 1.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.060, 61.850, 50.280, 90.00, 109.12, 90.00
R / Rfree (%)	14.1 / 17

The binding sites of Cobalt atom in the Crystal Structure of the E. Coli Type 1 Pilus Subunit Fimg (Engineered Variant with Substitutions Q134E and S138E; N-Terminal Fimg Residues 1-12 Truncated) in Complex with the Donor Strand Peptide DSF_T4R-T6R- D13N (pdb code 5iqo). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 5 binding sites of Cobalt where determined in the Crystal Structure of the E. Coli Type 1 Pilus Subunit Fimg (Engineered Variant with Substitutions Q134E and S138E; N-Terminal Fimg Residues 1-12 Truncated) in Complex with the Donor Strand Peptide DSF_T4R-T6R- D13N, PDB code: 5iqo:
Jump to Cobalt binding site number: 1; 2; 3; 4; 5;

Cobalt binding site 1 out of 5 in the Crystal Structure of the E. Coli Type 1 Pilus Subunit Fimg (Engineered Variant with Substitutions Q134E and S138E; N-Terminal Fimg Residues 1-12 Truncated) in Complex with the Donor Strand Peptide DSF_T4R-T6R- D13N


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Crystal Structure of the E. Coli Type 1 Pilus Subunit Fimg (Engineered Variant with Substitutions Q134E and S138E; N-Terminal Fimg Residues 1-12 Truncated) in Complex with the Donor Strand Peptide DSF_T4R-T6R- D13N within 5.0Å range: probe atom residue distance (Å) B Occ A:Co201 b:17.0 occ:0.93 O A:HOH322 2.1 19.4 1.0 NE2 C:HIS114 2.1 17.5 1.0 OD2 A:ASP26 2.1 16.7 1.0 O C:HOH387 2.1 22.3 1.0 O A:HOH408 2.1 24.4 1.0 O C:HOH369 2.2 21.7 1.0 CG A:ASP26 3.1 14.7 1.0 CE1 C:HIS114 3.1 19.6 1.0 CD2 C:HIS114 3.1 16.5 1.0 HE1 C:HIS114 3.2 23.5 1.0 HD2 C:HIS114 3.3 19.8 1.0 OD1 A:ASP26 3.3 15.8 1.0 HG3 C:PRO116 3.7 20.1 1.0 HA2 A:GLY28 4.1 19.6 1.0 ND1 C:HIS114 4.2 19.3 1.0 CG C:HIS114 4.2 15.8 1.0 O B:HOH205 4.3 30.4 1.0 CB A:ASP26 4.4 13.7 1.0 O C:HOH329 4.4 27.3 1.0 O C:HOH302 4.5 43.8 1.0 HD3 B:ARG8 4.5 36.5 1.0 HD3 C:PRO116 4.5 18.1 1.0 HB2 A:ASP26 4.5 16.4 1.0 O B:HOH210 4.5 42.4 1.0 O C:HOH412 4.5 40.9 1.0 HB3 C:PRO116 4.6 19.6 1.0 CG C:PRO116 4.6 16.8 1.0 HB3 A:ASP26 4.7 16.4 1.0 HB3 B:ARG8 4.9 23.1 1.0 H A:GLY28 4.9 19.3 1.0 HH11 B:ARG8 4.9 49.5 1.0 HD1 C:HIS114 5.0 23.2 1.0

Cobalt binding site 2 out of 5 in the Crystal Structure of the E. Coli Type 1 Pilus Subunit Fimg (Engineered Variant with Substitutions Q134E and S138E; N-Terminal Fimg Residues 1-12 Truncated) in Complex with the Donor Strand Peptide DSF_T4R-T6R- D13N


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Crystal Structure of the E. Coli Type 1 Pilus Subunit Fimg (Engineered Variant with Substitutions Q134E and S138E; N-Terminal Fimg Residues 1-12 Truncated) in Complex with the Donor Strand Peptide DSF_T4R-T6R- D13N within 5.0Å range: probe atom residue distance (Å) B Occ A:Co202 b:42.3 occ:0.76 O A:HOH421 2.0 44.6 1.0 NE2 A:HIS45 2.1 12.9 0.6 O A:HOH321 2.2 32.6 1.0 HE1 A:HIS45 2.3 18.9 0.4 CE1 A:HIS45 2.5 15.8 0.4 NE2 A:HIS45 2.8 15.6 0.4 HE2 A:HIS45 2.9 18.7 0.4 CD2 A:HIS45 3.0 11.8 0.6 CE1 A:HIS45 3.1 13.1 0.6 HD2 A:HIS45 3.2 14.1 0.6 HE1 A:HIS45 3.2 15.7 0.6 O A:HOH405 3.3 34.6 1.0 ND1 A:HIS45 3.3 15.6 0.4 O A:LEU27 3.5 17.8 1.0 O A:HOH371 3.6 37.6 1.0 O A:HOH379 3.7 40.4 1.0 CD2 A:HIS45 3.8 15.0 0.4 O A:HOH426 4.0 57.5 1.0 CG A:HIS45 4.0 14.8 0.4 HA A:LEU27 4.0 16.9 1.0 C A:LEU27 4.1 16.4 1.0 ND1 A:HIS45 4.2 13.1 0.6 CG A:HIS45 4.2 12.5 0.6 HA3 A:GLY28 4.2 19.6 1.0 O A:ASP26 4.3 14.0 1.0 CO A:CO203 4.3 14.4 0.4 HD2 A:HIS45 4.4 18.0 0.4 OD2 C:ASP46 4.6 17.5 1.0 CA A:LEU27 4.6 14.1 1.0 HE22 C:GLN118 4.6 17.9 0.5 N A:GLY28 4.7 16.1 1.0 HD1 A:HIS45 4.9 15.7 0.6 CA A:GLY28 5.0 16.3 1.0

Cobalt binding site 3 out of 5 in the Crystal Structure of the E. Coli Type 1 Pilus Subunit Fimg (Engineered Variant with Substitutions Q134E and S138E; N-Terminal Fimg Residues 1-12 Truncated) in Complex with the Donor Strand Peptide DSF_T4R-T6R- D13N


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 3 of Crystal Structure of the E. Coli Type 1 Pilus Subunit Fimg (Engineered Variant with Substitutions Q134E and S138E; N-Terminal Fimg Residues 1-12 Truncated) in Complex with the Donor Strand Peptide DSF_T4R-T6R- D13N within 5.0Å range: probe atom residue distance (Å) B Occ A:Co203 b:14.4 occ:0.38 O A:HOH332 1.9 36.1 1.0 O A:HOH405 2.0 34.6 1.0 ND1 A:HIS45 2.1 15.6 0.4 OD1 C:ASP46 2.1 15.3 1.0 O C:HOH307 2.2 29.1 1.0 OD2 C:ASP46 2.3 17.5 1.0 CG C:ASP46 2.5 15.3 1.0 CE1 A:HIS45 2.9 15.8 0.4 HE1 A:HIS45 2.9 18.9 0.4 HD2 A:HIS45 3.0 14.1 0.6 CD2 A:HIS45 3.2 11.8 0.6 HA A:HIS45 3.2 13.9 0.6 HE22 C:GLN118 3.2 17.9 0.5 HA A:HIS45 3.3 14.5 0.4 CG A:HIS45 3.3 14.8 0.4 HB3 A:HIS45 3.6 16.7 0.4 NE2 A:HIS45 3.7 12.9 0.6 CG A:HIS45 3.7 12.5 0.6 CB A:HIS45 3.8 13.9 0.4 O A:TRP44 3.9 14.3 1.0 CB C:ASP46 4.0 12.6 1.0 CA A:HIS45 4.0 12.1 0.4 NE2 C:GLN118 4.0 14.9 0.5 CA A:HIS45 4.1 11.6 0.6 NE2 A:HIS45 4.1 15.6 0.4 H C:ASP46 4.1 13.9 1.0 OE1 C:GLN118 4.1 17.1 0.5 H A:ASP46 4.2 13.4 1.0 HB3 A:HIS45 4.2 15.2 0.6 CB A:HIS45 4.2 12.6 0.6 CO A:CO202 4.3 42.3 0.8 CD2 A:HIS45 4.3 15.0 0.4 CE1 A:HIS45 4.3 13.1 0.6 ND1 A:HIS45 4.4 13.1 0.6 HB2 C:ASP46 4.4 15.2 1.0 HB3 C:ASP46 4.5 15.2 1.0 N C:ASP46 4.5 11.6 1.0 CD C:GLN118 4.5 15.8 0.5 HE21 C:GLN118 4.7 17.9 0.5 O A:HOH379 4.7 40.4 1.0 CA C:ASP46 4.7 12.0 1.0 HA C:ASP46 4.7 14.4 1.0 HB2 A:HIS45 4.8 16.7 0.4 HE2 A:HIS45 4.8 18.7 0.4 C A:TRP44 4.8 12.1 1.0 N A:ASP46 4.9 11.1 1.0 OD2 A:ASP46 4.9 17.2 1.0 N A:HIS45 4.9 11.0 1.0 O A:HOH421 4.9 44.6 1.0 HD1 A:HIS45 5.0 15.7 0.6 HE1 A:HIS45 5.0 15.7 0.6

Cobalt binding site 4 out of 5 in the Crystal Structure of the E. Coli Type 1 Pilus Subunit Fimg (Engineered Variant with Substitutions Q134E and S138E; N-Terminal Fimg Residues 1-12 Truncated) in Complex with the Donor Strand Peptide DSF_T4R-T6R- D13N


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 4 of Crystal Structure of the E. Coli Type 1 Pilus Subunit Fimg (Engineered Variant with Substitutions Q134E and S138E; N-Terminal Fimg Residues 1-12 Truncated) in Complex with the Donor Strand Peptide DSF_T4R-T6R- D13N within 5.0Å range: probe atom residue distance (Å) B Occ A:Co204 b:16.7 occ:0.98 OD2 C:ASP26 2.1 16.4 1.0 O C:HOH327 2.1 19.7 1.0 O A:HOH390 2.1 18.2 1.0 NE2 A:HIS114 2.1 16.1 1.0 O A:HOH404 2.1 23.1 1.0 O C:HOH409 2.1 22.1 1.0 CG C:ASP26 3.0 14.2 1.0 CD2 A:HIS114 3.1 15.4 1.0 CE1 A:HIS114 3.1 16.2 1.0 HD2 A:HIS114 3.3 18.5 1.0 HE1 A:HIS114 3.3 19.5 1.0 OD1 C:ASP26 3.3 15.5 1.0 HG3 A:PRO116 3.7 19.8 1.0 O C:HOH397 3.9 35.8 1.0 O D:HOH110 4.1 40.7 1.0 O D:HOH107 4.1 23.5 1.0 ND1 A:HIS114 4.2 16.6 1.0 O A:HOH309 4.2 40.7 1.0 HD3 A:PRO116 4.2 18.3 1.0 CG A:HIS114 4.2 15.0 1.0 HA2 C:GLY28 4.3 18.9 1.0 O A:HOH339 4.3 23.8 1.0 O A:HOH305 4.3 27.7 1.0 HD3 D:ARG8 4.4 23.6 1.0 CB C:ASP26 4.4 13.2 1.0 HB2 C:ASP26 4.5 15.9 1.0 CG A:PRO116 4.6 16.5 1.0 HB3 A:PRO116 4.6 19.6 1.0 O A:HOH420 4.6 48.9 1.0 HB3 D:ARG8 4.6 19.1 1.0 HB3 C:ASP26 4.7 15.9 1.0 CD A:PRO116 4.9 15.2 1.0 H C:GLY28 4.9 17.5 1.0 HB2 D:ARG8 5.0 19.1 1.0 HD1 A:HIS114 5.0 19.9 1.0

Cobalt binding site 5 out of 5 in the Crystal Structure of the E. Coli Type 1 Pilus Subunit Fimg (Engineered Variant with Substitutions Q134E and S138E; N-Terminal Fimg Residues 1-12 Truncated) in Complex with the Donor Strand Peptide DSF_T4R-T6R- D13N


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 5 of Crystal Structure of the E. Coli Type 1 Pilus Subunit Fimg (Engineered Variant with Substitutions Q134E and S138E; N-Terminal Fimg Residues 1-12 Truncated) in Complex with the Donor Strand Peptide DSF_T4R-T6R- D13N within 5.0Å range: probe atom residue distance (Å) B Occ C:Co201 b:18.8 occ:0.81 O C:HOH305 2.0 26.7 1.0 O C:HOH414 2.0 30.6 1.0 NE2 C:HIS45 2.1 16.2 1.0 O C:HOH430 2.1 25.9 0.8 O A:HOH338 2.1 30.1 1.0 O C:HOH330 2.1 19.5 1.0 CD2 C:HIS45 3.0 14.8 1.0 CE1 C:HIS45 3.0 15.8 1.0 HD2 C:HIS45 3.2 17.7 1.0 HE1 C:HIS45 3.2 18.9 1.0 O C:LEU27 3.8 17.8 1.0 ND1 C:HIS45 4.1 15.6 1.0 HA C:LEU27 4.2 16.8 1.0 CG C:HIS45 4.2 14.1 1.0 O A:HOH365 4.3 34.4 1.0 C C:LEU27 4.3 15.8 1.0 O A:HOH424 4.3 33.5 1.0 O C:ASP26 4.4 13.6 1.0 OD1 A:ASP46 4.4 19.1 1.0 HA3 C:GLY28 4.5 18.9 1.0 CA C:LEU27 4.8 14.0 1.0 HD1 C:HIS45 4.9 18.7 1.0 N C:GLY28 5.0 14.6 1.0

C.Giese, J.Eras, A.Kern, M.A.Scharer, G.Capitani, R.Glockshuber. Accelerating the Association of the Most Stable Protein-Ligand Complex By More Than Two Orders of Magnitude. Angew.Chem.Int.Ed.Engl. V. 55 9350 2016.
ISSN: ESSN 1521-3773
PubMed: 27351462
DOI: 10.1002/ANIE.201603652