Calcium in PDB 4k41: Crystal Structure of Actin in Complex with Marine Macrolide Kabiramide C

The structure of Crystal Structure of Actin in Complex with Marine Macrolide Kabiramide C, PDB code: 4k41 was solved by J.H.Pereira, C.Petchprayoon, N.W.Moriarty, S.J.Fink, G.Cecere, I.Paterson, P.D.Adams, G.Marriott, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 1.40
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	58.355, 55.553, 104.100, 90.00, 92.77, 90.00
R / Rfree (%)	16.8 / 19.5

The binding sites of Calcium atom in the Crystal Structure of Actin in Complex with Marine Macrolide Kabiramide C (pdb code 4k41). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of Actin in Complex with Marine Macrolide Kabiramide C, PDB code: 4k41:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of Actin in Complex with Marine Macrolide Kabiramide C


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 Actin in Complex with Marine Macrolide Kabiramide C within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca401 b:14.0 occ:1.00 O3G A:ATP403 2.3 11.7 1.0 O2B A:ATP403 2.3 13.3 1.0 O A:HOH502 2.4 13.3 1.0 O A:HOH501 2.4 13.1 1.0 O A:HOH503 2.4 12.7 1.0 O A:HOH505 2.5 14.2 1.0 O A:HOH516 2.6 15.6 1.0 PG A:ATP403 3.5 11.6 1.0 HZ1 A:LYS18 3.5 15.3 1.0 PB A:ATP403 3.6 12.3 1.0 HA2 A:GLY13 3.8 14.7 1.0 HA3 A:GLY13 3.9 14.7 1.0 O3B A:ATP403 3.9 11.8 1.0 O1G A:ATP403 3.9 12.4 1.0 O A:HOH507 4.1 15.8 1.0 HG21 A:VAL339 4.1 20.1 1.0 OE1 A:GLN137 4.2 12.7 1.0 O3A A:ATP403 4.2 12.4 1.0 CA A:GLY13 4.3 12.2 1.0 NZ A:LYS18 4.4 12.7 1.0 O1A A:ATP403 4.4 14.3 1.0 HA3 A:GLY156 4.4 14.1 1.0 CD A:GLN137 4.4 11.4 1.0 HZ2 A:LYS18 4.5 15.3 1.0 O A:HOH517 4.5 16.2 1.0 OD2 A:ASP154 4.6 20.6 1.0 HB3 A:GLN137 4.6 12.4 1.0 O A:HOH596 4.6 22.5 1.0 HG2 A:GLN137 4.6 14.8 1.0 OD1 A:ASP11 4.7 14.1 1.0 H A:SER14 4.7 13.0 1.0 PA A:ATP403 4.7 13.5 1.0 HZ3 A:LYS18 4.8 15.3 1.0 OD2 A:ASP11 4.8 14.2 1.0 O1B A:ATP403 4.8 12.1 1.0 O2G A:ATP403 4.8 13.1 1.0 NE2 A:GLN137 4.9 11.4 1.0 OD1 A:ASP154 4.9 21.5 1.0 HE21 A:GLN137 5.0 13.6 1.0 CG A:GLN137 5.0 12.3 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of Actin in Complex with Marine Macrolide Kabiramide C


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of Actin in Complex with Marine Macrolide Kabiramide C within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca402 b:18.8 occ:1.00 O A:HOH513 2.4 16.8 1.0 O A:HOH519 2.4 15.8 1.0 O A:HOH511 2.4 16.1 1.0 OE1 A:GLN263 2.4 18.6 1.0 O A:HOH504 2.5 14.3 1.0 OG A:SER265 2.6 19.4 1.0 HE21 A:GLN263 3.1 23.2 1.0 CD A:GLN263 3.3 19.8 1.0 HB2 A:SER265 3.6 22.6 1.0 NE2 A:GLN263 3.6 19.3 1.0 H A:SER265 3.6 21.3 1.0 CB A:SER265 3.6 18.8 1.0 HD2 A:PRO264 4.1 21.5 1.0 N A:SER265 4.2 17.8 1.0 O A:SER271 4.3 19.4 1.0 HB3 A:SER265 4.3 22.6 1.0 O A:HOH542 4.4 18.6 1.0 HE22 A:GLN263 4.4 23.2 1.0 CA A:SER265 4.5 18.2 1.0 HA A:GLN263 4.6 21.1 1.0 CG A:GLN263 4.7 18.4 1.0 HA A:SER265 4.8 21.9 1.0 O A:MET269 4.8 22.1 1.0 HG3 A:GLN263 4.8 22.1 1.0 HA A:GLU270 4.8 23.2 1.0 O A:GLU270 4.9 27.8 1.0 N A:PRO264 4.9 17.2 1.0 CD A:PRO264 5.0 17.9 1.0

J.H.Pereira, C.Petchprayoon, A.C.Hoepker, N.W.Moriarty, S.J.Fink, G.Cecere, I.Paterson, P.D.Adams, G.Marriott. Structural and Biochemical Studies of Actin in Complex with Synthetic Macrolide Tail Analogues. Chemmedchem V. 9 2286 2014.
ISSN: ISSN 1860-7179
PubMed: 25047814
DOI: 10.1002/CMDC.201402150