Calcium in PDB 6s9n: Designed Armadillo Repeat Protein LOCK2 Fused to Target Peptide Krkrkaklsf

The structure of Designed Armadillo Repeat Protein LOCK2 Fused to Target Peptide Krkrkaklsf, PDB code: 6s9n was solved by P.Ernst, F.Zosel, C.Reichen, B.Schuler, A.Pluckthun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.61 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.260, 85.500, 194.030, 90.00, 96.33, 90.00
R / Rfree (%)	22.3 / 26.2

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 18;

Binding sites:

The binding sites of Calcium atom in the Designed Armadillo Repeat Protein LOCK2 Fused to Target Peptide Krkrkaklsf (pdb code 6s9n). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 18 binding sites of Calcium where determined in the Designed Armadillo Repeat Protein LOCK2 Fused to Target Peptide Krkrkaklsf, PDB code: 6s9n:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Calcium binding site 1 out of 18 in the Designed Armadillo Repeat Protein LOCK2 Fused to Target Peptide Krkrkaklsf


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Designed Armadillo Repeat Protein LOCK2 Fused to Target Peptide Krkrkaklsf within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca401 b:31.9 occ:1.00 O E:HOH610 2.1 36.8 1.0 O A:PRO107 2.3 23.4 1.0 O E:HOH633 2.3 39.7 1.0 O E:PRO149 2.4 28.2 1.0 OE2 E:GLU151 2.4 25.0 1.0 OE1 A:GLU109 2.5 27.9 1.0 OE2 A:GLU109 3.3 29.7 1.0 CD A:GLU109 3.3 28.3 1.0 CD E:GLU151 3.3 25.3 1.0 OE1 E:GLU151 3.4 25.3 1.0 C A:PRO107 3.5 23.3 1.0 C E:PRO149 3.5 28.4 1.0 CA E:ASN150 4.2 26.6 1.0 CA A:ASN108 4.3 23.1 1.0 N E:GLU151 4.3 25.9 1.0 N E:ASN150 4.3 27.2 1.0 O A:HOH705 4.3 61.3 1.0 N A:ASN108 4.3 22.9 1.0 N A:GLU109 4.4 24.1 1.0 O E:HOH664 4.5 38.7 1.0 CA A:PRO107 4.6 23.2 1.0 CA E:PRO149 4.6 29.6 1.0 CB A:PRO107 4.7 23.5 1.0 CG A:GLU109 4.7 26.8 1.0 CB E:PRO149 4.7 30.1 1.0 C E:ASN150 4.8 26.3 1.0 CG E:GLU151 4.8 25.1 1.0 C A:ASN108 4.8 23.2 1.0 O A:HOH667 4.8 46.3 1.0

Calcium binding site 2 out of 18 in the Designed Armadillo Repeat Protein LOCK2 Fused to Target Peptide Krkrkaklsf


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Designed Armadillo Repeat Protein LOCK2 Fused to Target Peptide Krkrkaklsf within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca402 b:34.4 occ:1.00 O E:HOH533 1.7 26.2 1.0 O A:HOH566 2.3 34.3 1.0 OE1 A:GLU193 2.3 29.0 1.0 O A:PRO191 2.4 28.4 1.0 O E:PRO65 2.4 32.0 1.0 OE1 E:GLU67 2.5 30.5 1.0 O E:HOH641 2.5 35.4 1.0 CD A:GLU193 3.1 29.2 1.0 OE2 A:GLU193 3.1 29.5 1.0 CD E:GLU67 3.4 30.4 1.0 C A:PRO191 3.5 28.1 1.0 C E:PRO65 3.6 31.7 1.0 O A:HOH509 3.6 43.0 1.0 OE2 E:GLU67 3.7 31.4 1.0 CA E:ASN66 4.1 30.8 1.0 N E:GLU67 4.2 29.5 1.0 N E:ASN66 4.3 30.8 1.0 CA A:ASN192 4.3 27.6 1.0 N A:GLU193 4.3 26.9 1.0 N A:ASN192 4.3 28.0 1.0 CA A:PRO191 4.6 28.4 1.0 CG A:GLU193 4.6 28.1 1.0 CA E:PRO65 4.6 32.7 1.0 C E:ASN66 4.7 29.9 1.0 CB A:PRO191 4.7 28.6 1.0 CB E:PRO65 4.8 32.6 1.0 C A:ASN192 4.8 27.0 1.0 CG E:GLU67 4.8 29.6 1.0

Calcium binding site 3 out of 18 in the Designed Armadillo Repeat Protein LOCK2 Fused to Target Peptide Krkrkaklsf


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Designed Armadillo Repeat Protein LOCK2 Fused to Target Peptide Krkrkaklsf within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca403 b:36.7 occ:1.00 O E:HOH560 1.9 24.3 1.0 O E:PRO23 2.4 37.5 1.0 OE1 E:GLN25 2.4 38.0 1.0 O E:HOH634 2.4 27.4 1.0 O A:PRO233 2.5 27.5 1.0 OE1 A:GLU235 2.5 34.5 1.0 OE2 A:GLU235 2.8 35.0 1.0 CD A:GLU235 3.1 34.1 1.0 C E:PRO23 3.5 39.2 1.0 CD E:GLN25 3.5 39.7 1.0 C A:PRO233 3.6 27.8 1.0 NE2 E:GLN25 4.1 39.7 1.0 N E:GLN25 4.1 39.5 1.0 CA E:ASP24 4.2 41.1 1.0 N E:ASP24 4.3 40.1 1.0 O B:HOH543 4.3 37.8 1.0 N A:GLU235 4.3 29.4 1.0 O A:HOH640 4.4 35.1 1.0 CA A:ASN234 4.4 27.7 1.0 N A:ASN234 4.4 27.2 1.0 OE1 B:GLU269 4.4 37.9 1.0 CA A:PRO233 4.5 27.9 1.0 CA E:PRO23 4.6 40.1 1.0 CB A:PRO233 4.6 28.2 1.0 CG A:GLU235 4.6 33.1 1.0 C E:ASP24 4.7 40.7 1.0 O B:HOH520 4.7 37.5 1.0 CG E:GLN25 4.8 39.3 1.0 C A:ASN234 4.9 28.4 1.0 CB E:PRO23 4.9 40.2 1.0

Calcium binding site 4 out of 18 in the Designed Armadillo Repeat Protein LOCK2 Fused to Target Peptide Krkrkaklsf


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Designed Armadillo Repeat Protein LOCK2 Fused to Target Peptide Krkrkaklsf within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca404 b:26.2 occ:1.00 O E:PRO191 2.3 22.8 1.0 O A:PRO65 2.4 27.1 1.0 O E:HOH556 2.4 23.4 1.0 OE1 A:GLU67 2.5 27.1 1.0 OE1 E:GLU193 2.5 22.0 1.0 O A:HOH672 2.5 34.4 1.0 O A:HOH503 2.8 31.1 1.0 CD E:GLU193 3.4 22.3 1.0 CD A:GLU67 3.4 26.7 1.0 C E:PRO191 3.5 23.0 1.0 OE2 E:GLU193 3.5 22.4 1.0 C A:PRO65 3.5 27.0 1.0 OE2 A:GLU67 3.6 26.8 1.0 O E:HOH642 3.9 34.0 1.0 CA E:ASN192 4.1 22.7 1.0 CA A:ASN66 4.1 25.2 1.0 N A:ASN66 4.2 25.6 1.0 N E:ASN192 4.2 22.7 1.0 N A:GLU67 4.2 24.7 1.0 N E:GLU193 4.3 22.1 1.0 CA E:PRO191 4.5 23.2 1.0 CB E:PRO191 4.5 23.5 1.0 CA A:PRO65 4.6 27.8 1.0 CB A:PRO65 4.7 28.8 1.0 C A:ASN66 4.7 24.5 1.0 C E:ASN192 4.7 22.2 1.0 CG A:GLU67 4.8 25.6 1.0 CG E:GLU193 4.8 22.0 1.0

Calcium binding site 5 out of 18 in the Designed Armadillo Repeat Protein LOCK2 Fused to Target Peptide Krkrkaklsf


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Designed Armadillo Repeat Protein LOCK2 Fused to Target Peptide Krkrkaklsf within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca405 b:27.9 occ:1.00 O E:HOH624 2.2 27.6 1.0 O E:HOH509 2.3 43.4 1.0 O E:PRO107 2.3 30.1 1.0 O A:HOH502 2.4 32.2 1.0 OE2 A:GLU151 2.4 29.7 1.0 O A:PRO149 2.4 25.9 1.0 OE1 E:GLU109 2.5 26.5 1.0 CD A:GLU151 3.3 29.5 1.0 OE1 A:GLU151 3.3 30.8 1.0 CD E:GLU109 3.3 27.6 1.0 OE2 E:GLU109 3.4 28.2 1.0 C E:PRO107 3.5 30.0 1.0 C A:PRO149 3.6 25.7 1.0 CA A:ASN150 4.2 24.6 1.0 CA E:ASN108 4.2 28.6 1.0 N E:ASN108 4.3 29.1 1.0 N A:GLU151 4.3 25.3 1.0 N A:ASN150 4.3 25.2 1.0 N E:GLU109 4.4 28.0 1.0 O E:HOH650 4.5 40.9 1.0 CA E:PRO107 4.5 31.2 1.0 CA A:PRO149 4.6 26.1 1.0 CB E:PRO107 4.7 31.5 1.0 CG A:GLU151 4.7 28.1 1.0 CB A:PRO149 4.8 26.5 1.0 C A:ASN150 4.8 24.6 1.0 C E:ASN108 4.8 28.5 1.0 CG E:GLU109 4.8 27.2 1.0

Calcium binding site 6 out of 18 in the Designed Armadillo Repeat Protein LOCK2 Fused to Target Peptide Krkrkaklsf


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Designed Armadillo Repeat Protein LOCK2 Fused to Target Peptide Krkrkaklsf within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca406 b:37.3 occ:1.00 O E:HOH578 2.3 42.6 1.0 O E:HOH589 2.3 70.2 1.0 O A:PRO23 2.3 31.4 1.0 O E:PRO233 2.5 28.2 1.0 OE2 E:GLU235 2.5 28.8 1.0 OE1 E:GLU235 2.6 27.0 1.0 O A:HOH565 2.7 36.0 1.0 CD E:GLU235 2.9 28.2 1.0 C A:PRO23 3.5 31.2 1.0 C E:PRO233 3.7 28.3 1.0 N A:ASP24 4.4 31.6 1.0 CA A:ASP24 4.4 32.6 1.0 CA E:PRO233 4.4 28.8 1.0 CA A:PRO23 4.5 30.3 1.0 CG E:GLU235 4.5 27.8 1.0 N A:GLN25 4.5 33.5 0.4 N A:GLN25 4.5 34.1 0.6 N E:GLU235 4.6 27.3 1.0 CB A:PRO23 4.7 30.3 1.0 CB E:PRO233 4.7 29.1 1.0 N E:ASN234 4.7 27.8 1.0 O A:HOH507 4.8 40.4 1.0 CA E:ASN234 4.9 27.2 1.0 C A:ASP24 5.0 33.2 1.0

Calcium binding site 7 out of 18 in the Designed Armadillo Repeat Protein LOCK2 Fused to Target Peptide Krkrkaklsf


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 7 of Designed Armadillo Repeat Protein LOCK2 Fused to Target Peptide Krkrkaklsf within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca401 b:27.5 occ:1.00 O B:HOH563 2.4 23.4 1.0 O B:PRO149 2.5 26.0 1.0 OE2 B:GLU151 2.5 25.0 1.0 CD B:GLU151 3.4 25.0 1.0 OE1 B:GLU151 3.5 25.4 1.0 C B:PRO149 3.6 25.7 1.0 CA B:ASN150 4.2 24.5 1.0 O B:HOH661 4.3 31.7 1.0 N B:ASN150 4.3 24.8 1.0 N B:GLU151 4.4 24.3 1.0 CA B:PRO149 4.7 26.4 1.0 CB B:PRO149 4.8 27.1 1.0 C B:ASN150 4.8 24.1 1.0 CG B:GLU151 4.9 24.6 1.0

Calcium binding site 8 out of 18 in the Designed Armadillo Repeat Protein LOCK2 Fused to Target Peptide Krkrkaklsf


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 8 of Designed Armadillo Repeat Protein LOCK2 Fused to Target Peptide Krkrkaklsf within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca402 b:29.1 occ:1.00 O B:HOH536 2.2 50.9 1.0 O B:PRO107 2.4 28.9 1.0 O B:HOH503 2.5 34.5 1.0 OE1 B:GLU109 2.5 27.1 1.0 CD B:GLU109 3.4 27.0 1.0 OE2 B:GLU109 3.5 27.3 1.0 C B:PRO107 3.5 28.2 1.0 O B:HOH656 4.0 51.4 1.0 CA B:ASN108 4.2 26.5 1.0 N B:ASN108 4.3 27.1 1.0 N B:GLU109 4.4 25.8 1.0 CA B:PRO107 4.6 29.3 1.0 CB B:PRO107 4.7 29.5 1.0 C B:ASN108 4.8 25.9 1.0 CG B:GLU109 4.8 26.3 1.0 O B:HOH664 4.8 43.2 1.0

Calcium binding site 9 out of 18 in the Designed Armadillo Repeat Protein LOCK2 Fused to Target Peptide Krkrkaklsf


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 9 of Designed Armadillo Repeat Protein LOCK2 Fused to Target Peptide Krkrkaklsf within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca403 b:36.2 occ:1.00 O B:PRO233 2.4 27.9 1.0 O A:HOH535 2.4 25.0 1.0 OE1 B:GLU235 2.6 39.2 1.0 OE2 B:GLU235 3.2 39.6 1.0 CD B:GLU235 3.3 36.3 1.0 C B:PRO233 3.5 28.2 1.0 CA B:ASN234 4.3 28.6 1.0 N B:GLU235 4.3 29.2 1.0 OE1 A:GLU269 4.3 34.5 1.0 N B:ASN234 4.3 28.1 1.0 CA B:PRO233 4.5 28.0 1.0 CB B:PRO233 4.5 28.5 1.0 O B:HOH597 4.5 29.7 1.0 O A:HOH570 4.6 35.9 1.0 CG B:GLU235 4.7 34.0 1.0 C B:ASN234 4.8 28.4 1.0

Calcium binding site 10 out of 18 in the Designed Armadillo Repeat Protein LOCK2 Fused to Target Peptide Krkrkaklsf


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 10 of Designed Armadillo Repeat Protein LOCK2 Fused to Target Peptide Krkrkaklsf within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca404 b:40.5 occ:1.00 O B:PRO191 2.4 25.9 1.0 OE1 B:GLU193 2.5 26.8 1.0 OE2 B:GLU193 3.2 27.3 1.0 CD B:GLU193 3.3 26.8 1.0 C B:PRO191 3.5 26.6 1.0 CA B:ASN192 4.3 26.3 1.0 N B:ASN192 4.3 26.2 1.0 N B:GLU193 4.4 25.8 1.0 CA B:PRO191 4.5 27.3 1.0 CB B:PRO191 4.6 27.8 1.0 CG B:GLU193 4.7 26.2 1.0 C B:ASN192 4.9 25.8 1.0 O B:HOH692 4.9 43.0 1.0

P.Ernst, F.Zosel, C.Reichen, D.Nettels, B.Schuler, A.Pluckthun. Structure-Guided Design of A Peptide Lock For Modular Peptide Binders. Acs Chem.Biol. 2020.
ISSN: ESSN 1554-8937
PubMed: 31985201
DOI: 10.1021/ACSCHEMBIO.9B00928