Calcium in PDB 6s9o: Designed Armadillo Repeat Protein Internal LOCK1 Fused to Target Peptide Krkrklkfkr

The structure of Designed Armadillo Repeat Protein Internal LOCK1 Fused to Target Peptide Krkrklkfkr, PDB code: 6s9o 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)	48.45 / 3.17
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	168.700, 82.400, 191.780, 90.00, 90.36, 90.00
R / Rfree (%)	23.5 / 29.2

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Calcium atom in the Designed Armadillo Repeat Protein Internal LOCK1 Fused to Target Peptide Krkrklkfkr (pdb code 6s9o). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 16 binding sites of Calcium where determined in the Designed Armadillo Repeat Protein Internal LOCK1 Fused to Target Peptide Krkrklkfkr, PDB code: 6s9o:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Calcium binding site 1 out of 16 in the Designed Armadillo Repeat Protein Internal LOCK1 Fused to Target Peptide Krkrklkfkr


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 Internal LOCK1 Fused to Target Peptide Krkrklkfkr within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca401 b:64.0 occ:1.00 O A:PRO275 2.4 65.1 1.0 O B:PRO65 2.7 88.6 1.0 OE1 A:GLU277 2.8 61.4 1.0 OE2 A:GLU277 2.9 63.9 1.0 OE1 B:GLU67 3.0 78.4 1.0 CD A:GLU277 3.2 62.1 1.0 C A:PRO275 3.6 63.3 1.0 OE2 B:GLU67 3.8 73.2 1.0 CD B:GLU67 3.8 74.8 1.0 C B:PRO65 3.8 87.8 1.0 CB A:PRO275 4.4 63.6 1.0 CA A:PRO275 4.4 64.5 1.0 N A:ASN276 4.5 59.0 1.0 CA A:ASN276 4.5 65.3 1.0 CA B:ASN66 4.5 86.9 1.0 N B:ASN66 4.6 83.2 1.0 N A:GLU277 4.7 60.1 1.0 CG A:GLU277 4.7 62.2 1.0 CB B:PRO65 4.7 89.4 1.0 CA B:PRO65 4.7 92.4 1.0 N B:GLU67 4.9 70.5 1.0

Calcium binding site 2 out of 16 in the Designed Armadillo Repeat Protein Internal LOCK1 Fused to Target Peptide Krkrklkfkr


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 Internal LOCK1 Fused to Target Peptide Krkrklkfkr within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca402 b:63.3 occ:1.00 O A:PRO191 2.3 75.1 1.0 O B:PRO149 2.5 76.6 1.0 OE1 A:GLU193 2.7 63.7 1.0 O A:HOH504 2.8 34.3 1.0 OE1 B:GLU151 2.8 0.7 1.0 OE2 A:GLU193 3.0 71.3 1.0 CD A:GLU193 3.2 69.1 1.0 C A:PRO191 3.5 70.8 1.0 CD B:GLU151 3.6 99.9 1.0 OE2 B:GLU151 3.6 95.7 1.0 C B:PRO149 3.6 74.5 1.0 N A:ASN192 4.4 74.8 1.0 CA A:PRO191 4.4 71.9 1.0 CB A:PRO191 4.4 74.3 1.0 CA A:ASN192 4.5 77.4 1.0 CB B:PRO149 4.5 73.7 1.0 CA B:PRO149 4.5 78.8 1.0 N B:ASN150 4.5 75.3 1.0 CA B:ASN150 4.6 82.9 1.0 N A:GLU193 4.6 65.7 1.0 N B:GLU151 4.7 92.5 1.0 CG A:GLU193 4.7 65.9 1.0

Calcium binding site 3 out of 16 in the Designed Armadillo Repeat Protein Internal LOCK1 Fused to Target Peptide Krkrklkfkr


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 Internal LOCK1 Fused to Target Peptide Krkrklkfkr within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca403 b:59.0 occ:1.00 O A:PRO149 2.2 74.3 1.0 OE2 A:GLU151 2.6 69.7 1.0 O B:PRO191 2.7 97.8 1.0 OE1 B:GLU193 2.8 0.0 1.0 OE2 B:GLU193 3.1 0.8 1.0 CD B:GLU193 3.3 1.0 1.0 C A:PRO149 3.4 68.6 1.0 CD A:GLU151 3.5 74.5 1.0 OE1 A:GLU151 3.6 83.5 1.0 C B:PRO191 3.9 97.9 1.0 CB A:PRO149 4.3 71.9 1.0 CA A:PRO149 4.3 67.7 1.0 N A:ASN150 4.3 60.9 1.0 CA A:ASN150 4.4 66.2 1.0 N A:GLU151 4.5 66.3 1.0 CA B:ASN192 4.6 82.9 1.0 N B:ASN192 4.7 75.7 1.0 N B:GLU193 4.8 74.4 1.0 CB B:PRO191 4.8 83.3 1.0 CA B:PRO191 4.8 0.1 1.0 CG B:GLU193 4.8 84.3 1.0 CG A:GLU151 4.9 57.1 1.0 C A:ASN150 5.0 70.2 1.0

Calcium binding site 4 out of 16 in the Designed Armadillo Repeat Protein Internal LOCK1 Fused to Target Peptide Krkrklkfkr


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 Internal LOCK1 Fused to Target Peptide Krkrklkfkr within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca404 b:67.9 occ:1.00 OE1 A:GLU109 2.4 79.0 1.0 O A:PRO107 2.5 84.0 1.0 O B:PRO233 2.5 77.9 1.0 OE2 A:GLU109 3.0 88.4 1.0 CD A:GLU109 3.1 82.7 1.0 OE1 B:GLU235 3.1 78.0 1.0 OE2 B:GLU235 3.6 78.4 1.0 C A:PRO107 3.7 79.3 1.0 C B:PRO233 3.7 75.8 1.0 CD B:GLU235 3.7 76.3 1.0 N A:GLU109 4.5 69.6 1.0 CB B:PRO233 4.5 71.9 1.0 CA A:ASN108 4.5 87.5 1.0 N A:ASN108 4.5 79.8 1.0 CG A:GLU109 4.6 74.3 1.0 CA B:PRO233 4.6 73.7 1.0 CA A:PRO107 4.6 89.7 1.0 N B:ASN234 4.6 85.5 1.0 CB A:PRO107 4.6 85.9 1.0 CA B:ASN234 4.7 90.7 1.0 N B:GLU235 4.9 69.7 1.0 C A:ASN108 5.0 89.0 1.0

Calcium binding site 5 out of 16 in the Designed Armadillo Repeat Protein Internal LOCK1 Fused to Target Peptide Krkrklkfkr


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 Internal LOCK1 Fused to Target Peptide Krkrklkfkr within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca405 b:68.5 occ:1.00 O B:PRO107 2.4 97.1 1.0 O A:PRO233 2.5 96.3 1.0 OE1 B:GLU109 2.7 86.0 1.0 OE1 A:GLU235 2.8 67.0 1.0 OE2 A:GLU235 3.0 64.9 1.0 CD A:GLU235 3.2 65.6 1.0 C B:PRO107 3.5 93.2 1.0 CD B:GLU109 3.6 81.1 1.0 OE2 B:GLU109 3.6 85.3 1.0 C A:PRO233 3.8 91.7 1.0 CA B:ASN108 4.3 77.3 1.0 N B:ASN108 4.3 81.7 1.0 CA B:PRO107 4.5 95.6 1.0 CB B:PRO107 4.5 91.5 1.0 N B:GLU109 4.5 75.6 1.0 CB A:PRO233 4.5 90.6 1.0 CA A:PRO233 4.6 88.0 1.0 N A:ASN234 4.7 88.9 1.0 CG A:GLU235 4.7 63.6 1.0 CA A:ASN234 4.8 85.8 1.0 N A:GLU235 4.8 71.5 1.0 C B:ASN108 4.9 73.9 1.0 CG B:GLU109 5.0 66.2 1.0

Calcium binding site 6 out of 16 in the Designed Armadillo Repeat Protein Internal LOCK1 Fused to Target Peptide Krkrklkfkr


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 Internal LOCK1 Fused to Target Peptide Krkrklkfkr within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca401 b:56.4 occ:1.00 O C:PRO233 2.6 71.1 1.0 O D:PRO65 2.6 82.3 1.0 OE1 C:GLU235 2.9 75.0 1.0 OE2 C:GLU235 2.9 76.6 1.0 OE1 D:GLU67 3.1 86.2 1.0 CD C:GLU235 3.3 75.7 1.0 C D:PRO65 3.7 73.1 1.0 C C:PRO233 3.8 64.8 1.0 OE2 D:GLU67 3.8 88.2 1.0 CD D:GLU67 3.8 84.2 1.0 CB C:PRO233 4.4 64.1 1.0 CA C:PRO233 4.5 64.9 1.0 N D:ASN66 4.6 69.0 1.0 CB D:PRO65 4.6 77.3 1.0 CA D:ASN66 4.6 73.9 1.0 CA D:PRO65 4.6 79.4 1.0 N C:ASN234 4.7 58.9 1.0 CG C:GLU235 4.8 76.8 1.0 CA C:ASN234 4.8 67.6 1.0 N D:GLU67 4.9 65.0 1.0 N C:GLU235 4.9 70.7 1.0

Calcium binding site 7 out of 16 in the Designed Armadillo Repeat Protein Internal LOCK1 Fused to Target Peptide Krkrklkfkr


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 Internal LOCK1 Fused to Target Peptide Krkrklkfkr within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca402 b:62.0 occ:1.00 O D:PRO191 2.5 85.0 1.0 O C:PRO107 2.7 87.8 1.0 O D:HOH501 2.7 27.4 1.0 OE1 C:GLU109 3.0 71.0 1.0 OE2 C:GLU109 3.2 70.1 1.0 OE1 D:GLU193 3.3 94.0 1.0 CD C:GLU109 3.4 70.9 1.0 C D:PRO191 3.6 77.7 1.0 OE2 D:GLU193 3.6 94.6 1.0 C C:PRO107 3.8 82.0 1.0 CD D:GLU193 3.9 88.4 1.0 CB D:PRO191 4.2 94.2 1.0 CB C:PRO107 4.4 79.5 1.0 CA C:PRO107 4.4 85.5 1.0 CA D:PRO191 4.4 85.7 1.0 N D:ASN192 4.5 69.0 1.0 CA D:ASN192 4.6 77.2 1.0 N C:ASN108 4.9 82.8 1.0 CG C:GLU109 4.9 66.6 1.0

Calcium binding site 8 out of 16 in the Designed Armadillo Repeat Protein Internal LOCK1 Fused to Target Peptide Krkrklkfkr


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 Internal LOCK1 Fused to Target Peptide Krkrklkfkr within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca401 b:52.1 occ:1.00 O D:PRO107 2.5 80.3 1.0 O C:PRO191 2.5 74.0 1.0 O C:HOH506 2.8 22.3 1.0 OE1 D:GLU109 2.9 69.6 1.0 OE1 C:GLU193 3.2 62.7 1.0 OE2 D:GLU109 3.3 63.7 1.0 CD D:GLU109 3.4 65.3 1.0 OE2 C:GLU193 3.5 59.3 1.0 C D:PRO107 3.7 71.2 1.0 C C:PRO191 3.7 73.2 1.0 CD C:GLU193 3.8 61.1 1.0 CB D:PRO107 4.4 69.0 1.0 CB C:PRO191 4.4 63.8 1.0 CA D:PRO107 4.4 73.1 1.0 CA C:PRO191 4.5 70.8 1.0 N D:ASN108 4.6 65.3 1.0 N C:ASN192 4.6 75.8 1.0 CA D:ASN108 4.7 67.7 1.0 CA C:ASN192 4.8 74.9 1.0 N D:GLU109 4.8 48.1 1.0 CG D:GLU109 4.9 51.8 1.0

Calcium binding site 9 out of 16 in the Designed Armadillo Repeat Protein Internal LOCK1 Fused to Target Peptide Krkrklkfkr


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 Internal LOCK1 Fused to Target Peptide Krkrklkfkr within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca402 b:53.3 occ:1.00 O C:PRO149 2.3 68.8 1.0 O D:PRO149 2.3 72.7 1.0 OE1 D:GLU151 2.5 71.6 1.0 O D:HOH503 2.5 40.6 1.0 O C:HOH508 2.5 39.6 1.0 OE1 C:GLU151 2.8 58.7 1.0 OE2 D:GLU151 3.2 82.7 1.0 CD D:GLU151 3.2 79.2 1.0 C C:PRO149 3.5 67.9 1.0 C D:PRO149 3.5 69.4 1.0 CD C:GLU151 3.7 55.4 1.0 OE2 C:GLU151 3.8 51.8 1.0 N C:ASN150 4.3 64.8 1.0 CA C:ASN150 4.4 70.1 1.0 CA C:PRO149 4.4 72.5 1.0 CB C:PRO149 4.4 73.5 1.0 N D:ASN150 4.4 71.2 1.0 CA D:ASN150 4.4 79.4 1.0 N D:GLU151 4.4 75.5 1.0 CA D:PRO149 4.5 71.0 1.0 N C:GLU151 4.5 68.6 1.0 CB D:PRO149 4.6 65.5 1.0 CG D:GLU151 4.6 67.8 1.0 C D:ASN150 4.9 75.5 1.0 C C:ASN150 5.0 75.5 1.0

Calcium binding site 10 out of 16 in the Designed Armadillo Repeat Protein Internal LOCK1 Fused to Target Peptide Krkrklkfkr


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 Internal LOCK1 Fused to Target Peptide Krkrklkfkr within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca403 b:68.4 occ:1.00 O D:PRO233 2.6 0.9 1.0 O C:PRO65 2.7 99.3 1.0 OE1 D:GLU235 3.1 96.5 1.0 OE1 C:GLU67 3.2 91.2 1.0 OE2 D:GLU235 3.3 90.8 1.0 OE2 C:GLU67 3.5 88.4 1.0 CD D:GLU235 3.6 96.8 1.0 C D:PRO233 3.7 90.9 1.0 CD C:GLU67 3.8 85.0 1.0 C C:PRO65 3.9 92.8 1.0 CB D:PRO233 4.3 85.8 1.0 CA D:PRO233 4.4 87.2 1.0 CB C:PRO65 4.6 98.1 1.0 CA C:PRO65 4.7 89.9 1.0 N D:ASN234 4.8 77.4 1.0 N C:ASN66 4.8 86.3 1.0 CA C:ASN66 4.9 81.5 1.0 CA D:ASN234 4.9 84.5 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