Calcium in PDB 4k42: Crystal Structure of Actin in Complex with Synthetic Aplc Tail Analogue SF01 [(3R,4S,5R,6S,10R,11R,12R)-11-(Acetyloxy)-1- (Benzyloxy)-14-[Formyl(Methyl)Amino]-5-Hydroxy-4,6,10,12-Tetramethyl- 9-Oxotetradecan-3-Yl Propanoate]

The structure of Crystal Structure of Actin in Complex with Synthetic Aplc Tail Analogue SF01 [(3R,4S,5R,6S,10R,11R,12R)-11-(Acetyloxy)-1- (Benzyloxy)-14-[Formyl(Methyl)Amino]-5-Hydroxy-4,6,10,12-Tetramethyl- 9-Oxotetradecan-3-Yl Propanoate], PDB code: 4k42 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)	49.19 / 2.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.650, 67.343, 207.853, 90.00, 92.42, 90.00
R / Rfree (%)	22.8 / 27.1

The binding sites of Calcium atom in the Crystal Structure of Actin in Complex with Synthetic Aplc Tail Analogue SF01 [(3R,4S,5R,6S,10R,11R,12R)-11-(Acetyloxy)-1- (Benzyloxy)-14-[Formyl(Methyl)Amino]-5-Hydroxy-4,6,10,12-Tetramethyl- 9-Oxotetradecan-3-Yl Propanoate] (pdb code 4k42). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Crystal Structure of Actin in Complex with Synthetic Aplc Tail Analogue SF01 [(3R,4S,5R,6S,10R,11R,12R)-11-(Acetyloxy)-1- (Benzyloxy)-14-[Formyl(Methyl)Amino]-5-Hydroxy-4,6,10,12-Tetramethyl- 9-Oxotetradecan-3-Yl Propanoate], PDB code: 4k42:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Crystal Structure of Actin in Complex with Synthetic Aplc Tail Analogue SF01 [(3R,4S,5R,6S,10R,11R,12R)-11-(Acetyloxy)-1- (Benzyloxy)-14-[Formyl(Methyl)Amino]-5-Hydroxy-4,6,10,12-Tetramethyl- 9-Oxotetradecan-3-Yl Propanoate]


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 SF01 [(3R,4S,5R,6S,10R,11R,12R)-11-(Acetyloxy)-1- (Benzyloxy)-14-[Formyl(Methyl)Amino]-5-Hydroxy-4,6,10,12-Tetramethyl- 9-Oxotetradecan-3-Yl Propanoate] within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca401 b:33.0 occ:1.00 O A:HOH503 2.4 30.9 1.0 O2B A:ADP402 2.4 44.9 1.0 O A:HOH501 2.8 14.5 1.0 HG21 A:VAL339 3.2 27.7 1.0 HZ3 A:LYS18 3.2 27.8 1.0 PB A:ADP402 3.5 44.0 1.0 O1A A:ADP402 3.6 50.6 1.0 O3B A:ADP402 3.7 42.5 1.0 OD2 A:ASP11 3.8 47.4 1.0 OD2 A:ASP154 4.0 35.3 1.0 CG2 A:VAL339 4.0 23.1 1.0 NZ A:LYS18 4.1 23.1 1.0 OE1 A:GLN137 4.1 23.9 1.0 OD1 A:ASP154 4.1 34.6 1.0 HG23 A:VAL339 4.1 27.7 1.0 HB A:VAL339 4.3 31.2 1.0 O3A A:ADP402 4.3 32.5 1.0 HZ1 A:LYS18 4.3 27.8 1.0 HG11 A:VAL339 4.4 30.2 1.0 PA A:ADP402 4.4 48.1 1.0 OD1 A:ASP11 4.4 41.0 1.0 HB3 A:GLN137 4.4 27.2 1.0 HE3 A:LYS18 4.4 51.2 1.0 HA2 A:GLY13 4.4 51.0 1.0 HA3 A:GLY156 4.5 40.0 1.0 CG A:ASP11 4.5 42.9 1.0 CG A:ASP154 4.5 34.9 1.0 CD A:GLN137 4.5 69.5 1.0 HZ2 A:LYS18 4.6 27.8 1.0 CB A:VAL339 4.7 26.0 1.0 HA3 A:GLY13 4.7 51.0 1.0 CE A:LYS18 4.7 42.7 1.0 HE2 A:LYS18 4.8 51.2 1.0 HG22 A:VAL339 4.8 27.7 1.0 O1B A:ADP402 4.8 42.5 1.0 HA2 A:GLY301 4.8 37.8 1.0 O2A A:ADP402 4.8 47.9 1.0 HG2 A:GLN137 4.9 28.1 1.0

Calcium binding site 2 out of 4 in the Crystal Structure of Actin in Complex with Synthetic Aplc Tail Analogue SF01 [(3R,4S,5R,6S,10R,11R,12R)-11-(Acetyloxy)-1- (Benzyloxy)-14-[Formyl(Methyl)Amino]-5-Hydroxy-4,6,10,12-Tetramethyl- 9-Oxotetradecan-3-Yl Propanoate]


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 SF01 [(3R,4S,5R,6S,10R,11R,12R)-11-(Acetyloxy)-1- (Benzyloxy)-14-[Formyl(Methyl)Amino]-5-Hydroxy-4,6,10,12-Tetramethyl- 9-Oxotetradecan-3-Yl Propanoate] within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca401 b:52.7 occ:1.00 HG21 B:VAL339 3.2 52.6 1.0 O2B B:ADP402 3.3 37.8 1.0 HZ3 B:LYS18 3.5 52.7 1.0 OE1 B:GLN137 3.6 41.2 1.0 O3A B:ADP402 3.6 33.1 1.0 O3B B:ADP402 3.8 40.6 1.0 OD2 B:ASP11 3.8 35.2 1.0 PB B:ADP402 3.8 36.8 1.0 OD2 B:ASP154 3.9 51.1 1.0 CD B:GLN137 4.1 37.8 1.0 CG2 B:VAL339 4.1 43.9 1.0 HB3 B:GLN137 4.1 38.3 1.0 OD1 B:ASP154 4.2 48.0 1.0 OD1 B:ASP11 4.2 43.6 1.0 HA2 B:GLY13 4.2 59.3 1.0 HG11 B:VAL339 4.2 51.5 1.0 HG23 B:VAL339 4.3 52.6 1.0 NZ B:LYS18 4.4 43.9 1.0 HB B:VAL339 4.4 52.3 1.0 CG B:ASP11 4.4 41.3 1.0 CG B:ASP154 4.5 46.9 1.0 HG2 B:GLN137 4.5 40.2 1.0 HA3 B:GLY156 4.6 50.4 1.0 HA3 B:GLY13 4.6 59.3 1.0 NE2 B:GLN137 4.6 36.7 1.0 HZ1 B:LYS18 4.7 52.7 1.0 HE22 B:GLN137 4.7 44.0 1.0 CG B:GLN137 4.7 33.5 1.0 CB B:VAL339 4.7 43.6 1.0 HE3 B:LYS18 4.8 55.5 1.0 HG22 B:VAL339 4.8 52.6 1.0 CB B:GLN137 4.8 31.9 1.0 HZ2 B:LYS18 4.8 52.7 1.0 PA B:ADP402 4.9 28.1 1.0 CA B:GLY13 4.9 49.4 1.0 O1A B:ADP402 4.9 30.7 1.0 HE2 B:LYS18 5.0 55.5 1.0 HB2 B:GLN137 5.0 38.3 1.0 CG1 B:VAL339 5.0 42.9 1.0 CE B:LYS18 5.0 46.2 1.0

Calcium binding site 3 out of 4 in the Crystal Structure of Actin in Complex with Synthetic Aplc Tail Analogue SF01 [(3R,4S,5R,6S,10R,11R,12R)-11-(Acetyloxy)-1- (Benzyloxy)-14-[Formyl(Methyl)Amino]-5-Hydroxy-4,6,10,12-Tetramethyl- 9-Oxotetradecan-3-Yl Propanoate]


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of Actin in Complex with Synthetic Aplc Tail Analogue SF01 [(3R,4S,5R,6S,10R,11R,12R)-11-(Acetyloxy)-1- (Benzyloxy)-14-[Formyl(Methyl)Amino]-5-Hydroxy-4,6,10,12-Tetramethyl- 9-Oxotetradecan-3-Yl Propanoate] within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca401 b:49.3 occ:1.00 O3B C:ADP402 2.6 38.6 1.0 O2B C:ADP402 3.1 36.2 1.0 O C:HOH525 3.3 54.2 1.0 HZ3 C:LYS18 3.3 48.2 1.0 PB C:ADP402 3.4 36.9 1.0 HG21 C:VAL339 3.5 95.4 1.0 O1A C:ADP402 3.7 54.4 1.0 OE1 C:GLN137 3.9 56.0 1.0 OD2 C:ASP11 4.0 57.6 1.0 HA2 C:GLY13 4.1 64.6 1.0 OD2 C:ASP154 4.1 53.8 1.0 O3A C:ADP402 4.1 24.9 1.0 NZ C:LYS18 4.1 40.2 1.0 OD1 C:ASP154 4.2 53.4 1.0 HA3 C:GLY156 4.3 52.0 1.0 CD C:GLN137 4.4 47.2 1.0 PA C:ADP402 4.4 52.2 1.0 CG2 C:VAL339 4.4 79.5 1.0 HZ1 C:LYS18 4.4 48.2 1.0 OD1 C:ASP11 4.4 47.8 1.0 HA3 C:GLY13 4.4 64.6 1.0 HB3 C:GLN137 4.5 61.1 1.0 HG23 C:VAL339 4.5 95.4 1.0 HG11 C:VAL339 4.6 56.3 1.0 HZ2 C:LYS18 4.6 48.2 1.0 CG C:ASP154 4.6 51.7 1.0 CG C:ASP11 4.6 42.0 1.0 HB C:VAL339 4.6 55.7 1.0 HE3 C:LYS18 4.7 50.0 1.0 O1B C:ADP402 4.7 37.1 1.0 CA C:GLY13 4.7 53.8 1.0 HE22 C:GLN137 4.8 71.1 1.0 NE2 C:GLN137 4.9 59.3 1.0 CE C:LYS18 4.9 41.7 1.0 H C:SER14 4.9 61.4 1.0 HE2 C:LYS18 4.9 50.0 1.0 HG2 C:GLN137 4.9 56.1 1.0 O2A C:ADP402 4.9 50.6 1.0

Calcium binding site 4 out of 4 in the Crystal Structure of Actin in Complex with Synthetic Aplc Tail Analogue SF01 [(3R,4S,5R,6S,10R,11R,12R)-11-(Acetyloxy)-1- (Benzyloxy)-14-[Formyl(Methyl)Amino]-5-Hydroxy-4,6,10,12-Tetramethyl- 9-Oxotetradecan-3-Yl Propanoate]


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Crystal Structure of Actin in Complex with Synthetic Aplc Tail Analogue SF01 [(3R,4S,5R,6S,10R,11R,12R)-11-(Acetyloxy)-1- (Benzyloxy)-14-[Formyl(Methyl)Amino]-5-Hydroxy-4,6,10,12-Tetramethyl- 9-Oxotetradecan-3-Yl Propanoate] within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca401 b:56.1 occ:1.00 O D:HOH504 2.4 18.6 1.0 O3B D:ADP402 2.8 41.3 1.0 O2B D:ADP402 2.9 38.9 1.0 OE1 D:GLN137 3.3 57.0 1.0 PB D:ADP402 3.4 39.1 1.0 HZ3 D:LYS18 3.7 78.1 1.0 HG21 D:VAL339 3.7 76.3 1.0 HA2 D:GLY13 3.8 81.7 1.0 CD D:GLN137 3.9 68.3 1.0 OD2 D:ASP154 4.0 59.8 1.0 OD1 D:ASP154 4.2 57.7 1.0 OD2 D:ASP11 4.3 67.9 1.0 HE22 D:GLN137 4.3 72.8 1.0 HB3 D:GLN137 4.3 66.9 1.0 HA3 D:GLY156 4.4 83.0 1.0 O3A D:ADP402 4.4 0.8 1.0 NE2 D:GLN137 4.4 60.6 1.0 OD1 D:ASP11 4.4 69.0 1.0 HA3 D:GLY13 4.4 81.7 1.0 CG D:ASP154 4.5 57.8 1.0 H D:SER14 4.6 81.9 1.0 CA D:GLY13 4.6 68.1 1.0 NZ D:LYS18 4.6 65.1 1.0 HG11 D:VAL339 4.6 78.1 1.0 HG2 D:GLN137 4.6 69.7 1.0 CG2 D:VAL339 4.7 63.6 1.0 O1A D:ADP402 4.7 31.2 1.0 O1B D:ADP402 4.7 33.3 1.0 CG D:GLN137 4.7 58.0 1.0 CG D:ASP11 4.8 75.4 1.0 HZ1 D:LYS18 4.9 78.1 1.0 CB D:GLN137 4.9 55.8 1.0 HG23 D:VAL339 4.9 76.3 1.0 HB2 D:GLN137 4.9 66.9 1.0 HZ2 D:LYS18 5.0 78.1 1.0 HB D:VAL339 5.0 76.9 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