Calcium in PDB 5mfe: Designed Armadillo Repeat Protein YIIIM5AII in Complex with (Rr)4 Peptide

The structure of Designed Armadillo Repeat Protein YIIIM5AII in Complex with (Rr)4 Peptide, PDB code: 5mfe was solved by S.Hansen, P.Ernst, C.Reichen, C.Ewald, P.Mittl, A.Plueckthun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.35 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	82.000, 103.673, 134.182, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 23

Pages:

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

Binding sites:

The binding sites of Calcium atom in the Designed Armadillo Repeat Protein YIIIM5AII in Complex with (Rr)4 Peptide (pdb code 5mfe). 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 YIIIM5AII in Complex with (Rr)4 Peptide, PDB code: 5mfe:
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 YIIIM5AII in Complex with (Rr)4 Peptide


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 YIIIM5AII in Complex with (Rr)4 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca304 b:31.4 occ:1.00 O A:HOH418 2.3 41.3 1.0 O B:PRO191 2.3 28.8 1.0 O A:PRO65 2.3 30.1 1.0 O D:HOH486 2.4 37.5 1.0 OE2 A:GLU67 2.4 35.5 1.0 O B:HOH407 2.4 44.3 1.0 OE1 B:GLU193 2.6 30.9 1.0 CD A:GLU67 3.4 50.8 1.0 C B:PRO191 3.5 30.9 1.0 C A:PRO65 3.5 30.8 1.0 CD B:GLU193 3.6 45.1 1.0 OE1 A:GLU67 3.6 50.2 1.0 OE2 B:GLU193 3.9 43.1 1.0 CA B:ASN192 4.1 26.3 1.0 O D:HOH494 4.1 63.6 1.0 CA A:ASN66 4.2 27.0 1.0 N B:ASN192 4.2 27.4 1.0 N A:ASN66 4.2 28.1 1.0 N A:GLU67 4.4 26.2 1.0 N B:GLU193 4.4 25.9 1.0 CA B:PRO191 4.5 29.1 1.0 CA A:PRO65 4.5 27.2 1.0 CB A:PRO65 4.6 29.1 1.0 CB B:PRO191 4.6 31.6 1.0 OE1 D:GLN144 4.6 48.7 1.0 CG A:GLU67 4.7 35.1 1.0 C A:ASN66 4.8 28.9 1.0 C B:ASN192 4.8 29.3 1.0 CG B:GLU193 4.9 31.9 1.0

Calcium binding site 2 out of 18 in the Designed Armadillo Repeat Protein YIIIM5AII in Complex with (Rr)4 Peptide


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 YIIIM5AII in Complex with (Rr)4 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca305 b:66.0 occ:1.00 O A:HOH482 2.3 59.9 1.0 OE2 A:GLU282 2.6 66.6 1.0 CD A:GLU282 3.5 78.5 1.0 OE2 A:GLU285 3.6 88.8 1.0 OE1 A:GLU282 3.7 70.0 1.0 NZ A:LYS289 4.3 46.1 1.0 OG A:SER246 4.4 52.1 1.0 CD A:GLU285 4.6 88.0 1.0 CD1 A:TRP243 4.7 48.4 1.0 CB A:SER246 4.8 41.7 1.0 CG A:GLU282 4.9 59.1 1.0

Calcium binding site 3 out of 18 in the Designed Armadillo Repeat Protein YIIIM5AII in Complex with (Rr)4 Peptide


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 YIIIM5AII in Complex with (Rr)4 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca306 b:34.4 occ:1.00 O A:PRO149 2.2 34.0 1.0 O A:HOH440 2.3 35.8 1.0 O B:PRO107 2.3 33.6 1.0 O B:HOH412 2.3 55.1 1.0 OE1 B:GLU109 2.4 29.2 1.0 OE1 A:GLU151 2.5 40.1 1.0 O A:HOH505 3.0 51.5 1.0 C A:PRO149 3.4 33.7 1.0 CD B:GLU109 3.4 39.0 1.0 CD A:GLU151 3.5 47.9 1.0 C B:PRO107 3.5 34.0 1.0 OE2 B:GLU109 3.6 38.8 1.0 OE2 A:GLU151 3.7 44.0 1.0 CA A:ASN150 4.0 28.2 1.0 N A:ASN150 4.1 29.3 1.0 CA B:ASN108 4.1 28.8 1.0 N B:ASN108 4.2 30.0 1.0 N A:GLU151 4.2 27.3 1.0 N B:GLU109 4.3 27.4 1.0 CA A:PRO149 4.5 29.5 1.0 CA B:PRO107 4.6 29.2 1.0 C A:ASN150 4.6 31.2 1.0 CB A:PRO149 4.7 31.6 1.0 CG B:GLU109 4.8 32.1 1.0 CB B:PRO107 4.8 31.1 1.0 C B:ASN108 4.8 30.9 1.0 CG A:GLU151 4.8 36.2 1.0 O B:HOH481 4.9 51.7 1.0

Calcium binding site 4 out of 18 in the Designed Armadillo Repeat Protein YIIIM5AII in Complex with (Rr)4 Peptide


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 YIIIM5AII in Complex with (Rr)4 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca307 b:48.2 occ:1.00 OE1 A:GLU193 2.3 63.1 1.0 O A:PRO191 2.3 38.3 1.0 O B:PRO65 2.4 44.6 1.0 OE2 B:GLU67 2.5 41.9 1.0 O A:HOH504 2.5 50.1 1.0 O A:HOH438 2.7 45.6 1.0 O B:HOH449 2.8 51.6 1.0 C A:PRO191 3.4 37.5 1.0 CD B:GLU67 3.4 52.7 1.0 CD A:GLU193 3.4 68.3 1.0 C B:PRO65 3.5 45.3 1.0 OE1 B:GLU67 3.6 39.1 1.0 OE2 A:GLU193 4.0 52.0 1.0 CA A:ASN192 4.1 31.4 1.0 N A:ASN192 4.1 32.3 1.0 CA B:ASN66 4.2 39.7 1.0 N B:ASN66 4.2 40.3 1.0 N B:GLU67 4.3 35.6 1.0 N A:GLU193 4.5 35.2 1.0 CA A:PRO191 4.5 35.3 1.0 CB A:PRO191 4.6 38.3 1.0 CA B:PRO65 4.6 45.0 1.0 CG A:GLU193 4.6 53.4 1.0 CB B:PRO65 4.7 48.1 1.0 C B:ASN66 4.8 41.1 1.0 CG B:GLU67 4.8 37.8 1.0 C A:ASN192 4.8 36.0 1.0

Calcium binding site 5 out of 18 in the Designed Armadillo Repeat Protein YIIIM5AII in Complex with (Rr)4 Peptide


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 YIIIM5AII in Complex with (Rr)4 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca308 b:57.4 occ:1.00 O A:PRO233 2.3 59.2 1.0 O B:PRO23 2.3 57.7 1.0 O A:HOH494 2.4 36.2 1.0 OE2 A:GLU235 2.4 67.4 1.0 C1 A:EDO309 2.8 73.1 1.0 OE1 A:GLU235 3.1 78.1 1.0 CD A:GLU235 3.1 75.4 1.0 O1 A:EDO309 3.2 75.6 1.0 C A:PRO233 3.5 57.5 1.0 C B:PRO23 3.6 58.7 1.0 C2 A:EDO309 4.2 70.7 1.0 N A:ASN234 4.4 51.5 1.0 N B:ASP24 4.4 55.8 1.0 CA B:ASP24 4.4 56.0 1.0 CA A:ASN234 4.4 50.1 1.0 O2 A:EDO309 4.5 69.1 1.0 CA A:PRO233 4.5 54.0 1.0 CA B:PRO23 4.5 55.4 1.0 N A:GLU235 4.6 50.5 1.0 CG A:GLU235 4.6 59.2 1.0 N B:GLN25 4.6 55.7 1.0 CB A:PRO233 4.8 57.0 1.0 CB B:PRO23 4.9 58.9 1.0 C A:ASN234 5.0 54.2 1.0 C B:ASP24 5.0 58.8 1.0

Calcium binding site 6 out of 18 in the Designed Armadillo Repeat Protein YIIIM5AII in Complex with (Rr)4 Peptide


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 YIIIM5AII in Complex with (Rr)4 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca310 b:29.2 occ:1.00 O A:HOH436 2.1 35.7 1.0 O B:PRO149 2.2 33.4 1.0 O A:PRO107 2.4 31.4 1.0 OE1 B:GLU151 2.4 25.4 1.0 O B:HOH436 2.5 40.5 1.0 OE1 A:GLU109 2.6 27.9 1.0 O B:HOH490 3.1 57.2 1.0 CD B:GLU151 3.3 43.2 1.0 CD A:GLU109 3.4 42.8 1.0 C B:PRO149 3.4 33.2 1.0 C A:PRO107 3.5 30.8 1.0 OE2 B:GLU151 3.5 38.9 1.0 OE2 A:GLU109 3.6 30.9 1.0 CA B:ASN150 4.1 28.3 1.0 N B:ASN150 4.2 28.6 1.0 CA A:ASN108 4.2 24.7 1.0 N A:ASN108 4.2 25.3 1.0 N B:GLU151 4.3 26.6 1.0 N A:GLU109 4.4 25.6 1.0 CA A:PRO107 4.5 28.6 1.0 CA B:PRO149 4.6 30.9 1.0 CB A:PRO107 4.6 30.6 1.0 CG B:GLU151 4.7 30.3 1.0 C B:ASN150 4.7 31.1 1.0 CB B:PRO149 4.8 32.9 1.0 CG A:GLU109 4.8 30.7 1.0 C A:ASN108 4.8 27.5 1.0

Calcium binding site 7 out of 18 in the Designed Armadillo Repeat Protein YIIIM5AII in Complex with (Rr)4 Peptide


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 YIIIM5AII in Complex with (Rr)4 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca311 b:45.6 occ:1.00 O B:PRO233 2.3 39.9 1.0 O A:PRO23 2.5 43.3 1.0 OE2 B:GLU235 2.6 52.8 1.0 OE1 B:GLU235 2.7 55.1 1.0 NE2 A:GLN25 2.7 38.7 1.0 O B:HOH422 2.8 55.4 1.0 CD B:GLU235 3.0 58.2 1.0 C B:PRO233 3.5 39.0 1.0 C A:PRO23 3.7 43.8 1.0 CD A:GLN25 3.8 67.9 1.0 O A:HOH508 4.0 51.8 1.0 OE1 A:GLN25 4.2 71.2 1.0 N B:ASN234 4.3 33.5 1.0 CA A:ASP24 4.4 38.6 1.0 CA B:ASN234 4.4 31.2 1.0 N A:ASP24 4.4 39.2 1.0 CA B:PRO233 4.4 36.3 1.0 N B:GLU235 4.5 32.6 1.0 CG B:GLU235 4.5 42.0 1.0 N A:GLN25 4.5 35.7 1.0 CB B:PRO233 4.7 38.5 1.0 CA A:PRO23 4.7 41.4 1.0 O D:ASP177 4.8 34.4 1.0 C B:ASN234 4.9 34.1 1.0 CB A:PRO23 5.0 43.5 1.0

Calcium binding site 8 out of 18 in the Designed Armadillo Repeat Protein YIIIM5AII in Complex with (Rr)4 Peptide


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 YIIIM5AII in Complex with (Rr)4 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca304 b:75.7 occ:1.00 O B:HOH411 2.2 60.3 1.0 OE1 B:GLU288 2.6 70.3 1.0 OE2 B:GLU288 2.7 76.5 1.0 O B:HOH464 2.7 41.4 1.0 CD B:GLU288 3.0 81.5 1.0 OE1 B:GLU285 3.3 65.5 1.0 NE2 B:GLN284 3.8 83.7 1.0 CD B:GLU285 4.0 78.0 1.0 OE2 B:GLU285 4.1 77.9 1.0 CG B:GLU288 4.5 62.4 1.0 CD B:GLN284 4.6 86.7 1.0

Calcium binding site 9 out of 18 in the Designed Armadillo Repeat Protein YIIIM5AII in Complex with (Rr)4 Peptide


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 YIIIM5AII in Complex with (Rr)4 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca303 b:31.1 occ:1.00 O D:PRO191 2.2 33.0 1.0 O C:PRO65 2.3 30.3 1.0 OE2 C:GLU67 2.5 27.9 1.0 OE1 D:GLU193 2.5 31.7 1.0 C D:PRO191 3.3 33.2 1.0 CD C:GLU67 3.3 33.0 1.0 OE1 C:GLU67 3.4 34.9 1.0 C C:PRO65 3.5 31.1 1.0 CD D:GLU193 3.6 46.2 1.0 OE2 D:GLU193 3.9 44.4 1.0 CA D:ASN192 4.0 26.3 1.0 N D:ASN192 4.1 28.0 1.0 CA C:ASN66 4.3 25.5 1.0 N C:ASN66 4.3 26.7 1.0 N D:GLU193 4.4 26.6 1.0 CA D:PRO191 4.5 31.3 1.0 N C:GLU67 4.5 24.8 1.0 CA C:PRO65 4.6 28.9 1.0 CB C:PRO65 4.6 31.0 1.0 CB D:PRO191 4.6 33.5 1.0 C D:ASN192 4.7 29.8 1.0 CG C:GLU67 4.8 30.4 1.0 CG D:GLU193 4.9 29.4 1.0 C C:ASN66 4.9 29.4 1.0

Calcium binding site 10 out of 18 in the Designed Armadillo Repeat Protein YIIIM5AII in Complex with (Rr)4 Peptide


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 YIIIM5AII in Complex with (Rr)4 Peptide within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca304 b:35.0 occ:1.00 O D:HOH430 2.1 40.6 1.0 O D:PRO149 2.4 31.1 1.0 O C:PRO107 2.4 34.0 1.0 OE1 C:GLU109 2.5 35.0 1.0 OE1 D:GLU151 2.5 34.6 1.0 CD D:GLU151 3.3 45.1 1.0 CD C:GLU109 3.3 46.6 1.0 OE2 D:GLU151 3.4 37.9 1.0 C C:PRO107 3.5 33.7 1.0 OE2 C:GLU109 3.5 38.1 1.0 C D:PRO149 3.5 31.8 1.0 CA D:ASN150 4.1 26.3 1.0 CA C:ASN108 4.2 25.3 1.0 N D:ASN150 4.2 27.1 1.0 N C:ASN108 4.2 27.3 1.0 N D:GLU151 4.3 27.2 1.0 N C:GLU109 4.3 26.9 1.0 CA C:PRO107 4.6 30.7 1.0 CA D:PRO149 4.6 29.1 1.0 CB C:PRO107 4.6 32.6 1.0 CG D:GLU151 4.7 33.5 1.0 CB D:PRO149 4.7 31.3 1.0 CG C:GLU109 4.7 30.0 1.0 C D:ASN150 4.8 30.2 1.0 C C:ASN108 4.8 30.1 1.0

S.Hansen, P.Ernst, S.L.B.Konig, C.Reichen, C.Ewald, D.Nettels, P.R.E.Mittl, B.Schuler, A.Pluckthun. Curvature of Designed Armadillo Repeat Proteins Allows Modular Peptide Binding. J. Struct. Biol. V. 201 108 2018.
ISSN: ESSN 1095-8657
PubMed: 28864298
DOI: 10.1016/J.JSB.2017.08.009