Calcium in PDB 8wkz: Crystal Structure of the Melanocortin-4 Receptor (MC4R) in Complex with S31

The structure of Crystal Structure of the Melanocortin-4 Receptor (MC4R) in Complex with S31, PDB code: 8wkz was solved by L.E.Gimenez, C.Martin, J.Yu, C.Hollanders, C.Hernandez, N.S.Dahir, Y.Wu, D.Yao, G.W.Han, L.Wu, O.V.Poorten, A.Lamouroux, M.Mannes, D.Tourwe, S.Zhao, R.C.Stevens, R.D.Cone, S.Ballet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.39 / 3.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	167.46, 44.94, 89.57, 90, 97.6, 90
R / Rfree (%)	21.3 / 27.2

The binding sites of Calcium atom in the Crystal Structure of the Melanocortin-4 Receptor (MC4R) in Complex with S31 (pdb code 8wkz). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Crystal Structure of the Melanocortin-4 Receptor (MC4R) in Complex with S31, PDB code: 8wkz:

Calcium binding site 1 out of 1 in the Crystal Structure of the Melanocortin-4 Receptor (MC4R) in Complex with S31


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 the Melanocortin-4 Receptor (MC4R) in Complex with S31 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca2101 b:45.2 occ:1.00 O B:4J25 2.4 62.3 1.0 OD2 A:ASP126 2.4 48.5 1.0 OD2 A:ASP122 2.4 52.7 1.0 OE2 A:GLU100 2.4 55.7 1.0 O B:ASP3 2.5 60.6 1.0 OD1 A:ASP126 2.8 56.8 1.0 CG A:ASP126 3.0 48.1 1.0 C B:4J25 3.3 46.8 1.0 CG A:ASP122 3.4 53.3 1.0 CD A:GLU100 3.7 59.5 1.0 N B:4J25 3.7 62.8 1.0 C B:ASP3 3.7 58.4 1.0 OD1 A:ASP122 3.8 48.6 1.0 CA B:4J25 3.8 49.7 1.0 CB B:4J25 4.0 50.2 1.0 N B:ASP3 4.2 55.1 1.0 N B:ARG6 4.3 40.4 1.0 CG B:ARG6 4.3 59.2 1.0 OE1 A:GLU100 4.3 46.3 1.0 C B:PRO4 4.3 61.8 1.0 CB A:ASP126 4.5 41.9 1.0 CA B:ASP3 4.5 61.5 1.0 O B:HOH101 4.5 40.9 1.0 CB A:ASP122 4.6 58.9 1.0 CA B:ARG6 4.6 52.7 1.0 O A:ASP122 4.6 54.4 1.0 N B:PRO4 4.7 48.1 1.0 CA B:PRO4 4.7 57.3 1.0 CG A:GLU100 4.7 61.8 1.0 NH1 B:ARG6 4.8 56.6 1.0 CB B:ASP3 5.0 70.1 1.0 CA A:ASP122 5.0 49.1 1.0

L.E.Gimenez, C.Martin, J.Yu, C.Hollanders, C.C.Hernandez, Y.Wu, D.Yao, G.W.Han, N.S.Dahir, L.Wu, O.Van Der Poorten, A.Lamouroux, M.Mannes, S.Zhao, D.Tourwe, R.C.Stevens, R.D.Cone, S.Ballet. Novel Cocrystal Structures of Peptide Antagonists Bound to the Human Melanocortin Receptor 4 Unveil Unexplored Grounds For Structure-Based Drug Design. J.Med.Chem. V. 67 2690 2024.
ISSN: ISSN 0022-2623
PubMed: 38345933
DOI: 10.1021/ACS.JMEDCHEM.3C01822