Calcium in PDB 4k43: Crystal Structure of Actin in Complex with Synthetic Aplc Tail Analogue GC04 [N-{(1E,4R,5R,7E,9S,10S,11S)-4,10-Dimethoxy-11-[(2S,4S, 5S)-2-(4-Methoxyphenyl)-5-Methyl-1,3-Dioxan-4-Yl]-5,9-Dimethyl-6- Oxododeca-1,7-Dien-1-Yl}-N-Methylformamide]

The structure of Crystal Structure of Actin in Complex with Synthetic Aplc Tail Analogue GC04 [N-{(1E,4R,5R,7E,9S,10S,11S)-4,10-Dimethoxy-11-[(2S,4S, 5S)-2-(4-Methoxyphenyl)-5-Methyl-1,3-Dioxan-4-Yl]-5,9-Dimethyl-6- Oxododeca-1,7-Dien-1-Yl}-N-Methylformamide], PDB code: 4k43 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)	42.92 / 2.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.578, 70.349, 107.673, 90.00, 104.70, 90.00
R / Rfree (%)	22.2 / 27.7

The binding sites of Calcium atom in the Crystal Structure of Actin in Complex with Synthetic Aplc Tail Analogue GC04 [N-{(1E,4R,5R,7E,9S,10S,11S)-4,10-Dimethoxy-11-[(2S,4S, 5S)-2-(4-Methoxyphenyl)-5-Methyl-1,3-Dioxan-4-Yl]-5,9-Dimethyl-6- Oxododeca-1,7-Dien-1-Yl}-N-Methylformamide] (pdb code 4k43). 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 Synthetic Aplc Tail Analogue GC04 [N-{(1E,4R,5R,7E,9S,10S,11S)-4,10-Dimethoxy-11-[(2S,4S, 5S)-2-(4-Methoxyphenyl)-5-Methyl-1,3-Dioxan-4-Yl]-5,9-Dimethyl-6- Oxododeca-1,7-Dien-1-Yl}-N-Methylformamide], PDB code: 4k43:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of Actin in Complex with Synthetic Aplc Tail Analogue GC04 [N-{(1E,4R,5R,7E,9S,10S,11S)-4,10-Dimethoxy-11-[(2S,4S, 5S)-2-(4-Methoxyphenyl)-5-Methyl-1,3-Dioxan-4-Yl]-5,9-Dimethyl-6- Oxododeca-1,7-Dien-1-Yl}-N-Methylformamide]


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 Synthetic Aplc Tail Analogue GC04 [N-{(1E,4R,5R,7E,9S,10S,11S)-4,10-Dimethoxy-11-[(2S,4S, 5S)-2-(4-Methoxyphenyl)-5-Methyl-1,3-Dioxan-4-Yl]-5,9-Dimethyl-6- Oxododeca-1,7-Dien-1-Yl}-N-Methylformamide] within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca401 b:16.0 occ:1.00 O A:HOH509 2.5 13.4 1.0 O A:HOH504 2.7 13.4 1.0 O2B A:ADP402 2.9 16.3 1.0 HG21 A:VAL339 3.4 16.6 1.0 O3B A:ADP402 3.4 13.8 1.0 PB A:ADP402 3.5 11.9 1.0 HZ1 A:LYS18 3.7 14.5 1.0 O3A A:ADP402 3.7 14.5 1.0 OE1 A:GLN137 3.8 13.7 1.0 HA2 A:GLY13 3.9 18.2 1.0 OD2 A:ASP11 4.0 13.3 1.0 OD1 A:ASP154 4.0 12.8 1.0 CD A:GLN137 4.2 14.3 1.0 HB3 A:GLN137 4.3 17.9 1.0 CG2 A:VAL339 4.3 13.8 1.0 HA3 A:GLY156 4.3 15.4 1.0 HA3 A:GLY13 4.3 18.2 1.0 OD2 A:ASP154 4.4 15.3 1.0 HG23 A:VAL339 4.4 16.6 1.0 O1A A:ADP402 4.5 13.5 1.0 OD1 A:ASP11 4.5 13.2 1.0 NZ A:LYS18 4.5 12.1 1.0 H A:SER14 4.5 20.0 1.0 CA A:GLY13 4.6 15.2 1.0 CG A:ASP154 4.6 14.8 1.0 HG11 A:VAL339 4.6 15.7 1.0 HG2 A:GLN137 4.6 16.8 1.0 HZ2 A:LYS18 4.7 14.5 1.0 CG A:ASP11 4.7 13.5 1.0 PA A:ADP402 4.7 13.2 1.0 NE2 A:GLN137 4.7 14.2 1.0 HE22 A:GLN137 4.7 17.0 1.0 O A:HOH514 4.8 14.3 1.0 HE3 A:LYS18 4.8 14.8 1.0 HB A:VAL339 4.8 16.2 1.0 CG A:GLN137 4.8 14.0 1.0 HG22 A:VAL339 4.9 16.6 1.0 CB A:GLN137 4.9 14.9 1.0 HG A:SER14 4.9 17.6 1.0 HA2 A:GLY156 5.0 15.4 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of Actin in Complex with Synthetic Aplc Tail Analogue GC04 [N-{(1E,4R,5R,7E,9S,10S,11S)-4,10-Dimethoxy-11-[(2S,4S, 5S)-2-(4-Methoxyphenyl)-5-Methyl-1,3-Dioxan-4-Yl]-5,9-Dimethyl-6- Oxododeca-1,7-Dien-1-Yl}-N-Methylformamide]


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 Synthetic Aplc Tail Analogue GC04 [N-{(1E,4R,5R,7E,9S,10S,11S)-4,10-Dimethoxy-11-[(2S,4S, 5S)-2-(4-Methoxyphenyl)-5-Methyl-1,3-Dioxan-4-Yl]-5,9-Dimethyl-6- Oxododeca-1,7-Dien-1-Yl}-N-Methylformamide] within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca401 b:22.5 occ:1.00 O2B B:ADP402 2.4 17.6 1.0 OE1 B:GLN137 3.4 14.7 1.0 PB B:ADP402 3.6 11.7 1.0 HG21 B:VAL339 3.7 16.5 1.0 O B:HOH508 3.8 12.5 1.0 HA2 B:GLY13 3.8 17.5 1.0 O3B B:ADP402 3.8 12.3 1.0 HZ1 B:LYS18 3.8 14.9 1.0 CD B:GLN137 3.9 13.9 1.0 O3A B:ADP402 4.0 14.1 1.0 OD1 B:ASP154 4.0 14.9 1.0 HA3 B:GLY156 4.1 16.6 1.0 HB3 B:GLN137 4.3 18.9 1.0 HE22 B:GLN137 4.3 17.0 1.0 H B:SER14 4.3 20.7 1.0 HA3 B:GLY13 4.4 17.5 1.0 NE2 B:GLN137 4.4 14.2 1.0 OD2 B:ASP154 4.4 18.1 1.0 OD2 B:ASP11 4.5 14.3 1.0 CA B:GLY13 4.5 14.6 1.0 CG B:ASP154 4.6 16.8 1.0 CG2 B:VAL339 4.7 13.7 1.0 OD1 B:ASP11 4.7 13.4 1.0 NZ B:LYS18 4.7 12.5 1.0 HG2 B:GLN137 4.7 17.4 1.0 HG B:SER14 4.7 18.9 1.0 CG B:GLN137 4.8 14.5 1.0 HG11 B:VAL339 4.8 16.6 1.0 O1A B:ADP402 4.8 16.3 1.0 HZ2 B:LYS18 4.8 14.9 1.0 O1B B:ADP402 4.9 15.3 1.0 HG23 B:VAL339 4.9 16.5 1.0 CB B:GLN137 4.9 15.7 1.0 CA B:GLY156 4.9 13.8 1.0 HB2 B:GLN137 5.0 18.9 1.0 HA2 B:GLY156 5.0 16.6 1.0 CG B:ASP11 5.0 13.8 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