Calcium in PDB 5wqh: Structure of Fungal Meroterpenoid Isomerase TRT14 Complexed with Substrate Analog and Endo-Terretonin D

The structure of Structure of Fungal Meroterpenoid Isomerase TRT14 Complexed with Substrate Analog and Endo-Terretonin D, PDB code: 5wqh was solved by T.Mori, Y.Matsuda, I.Abe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.25 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	99.340, 47.230, 121.090, 90.00, 107.95, 90.00
R / Rfree (%)	19.8 / 25

The binding sites of Calcium atom in the Structure of Fungal Meroterpenoid Isomerase TRT14 Complexed with Substrate Analog and Endo-Terretonin D (pdb code 5wqh). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 7 binding sites of Calcium where determined in the Structure of Fungal Meroterpenoid Isomerase TRT14 Complexed with Substrate Analog and Endo-Terretonin D, PDB code: 5wqh:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7;

Calcium binding site 1 out of 7 in the Structure of Fungal Meroterpenoid Isomerase TRT14 Complexed with Substrate Analog and Endo-Terretonin D


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structure of Fungal Meroterpenoid Isomerase TRT14 Complexed with Substrate Analog and Endo-Terretonin D within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca201 b:52.9 occ:1.00 O A:HOH360 2.3 59.3 1.0 OD1 A:ASN59 2.4 43.6 1.0 O A:HOH362 2.5 41.2 1.0 OE2 A:GLU62 2.5 44.6 1.0 OE1 A:GLU62 2.7 45.0 1.0 CD A:GLU62 3.0 38.1 1.0 O A:HOH317 3.4 59.4 1.0 CG A:ASN59 3.4 49.6 1.0 O A:HOH309 3.9 35.5 1.0 ND2 A:ASN59 4.2 52.3 1.0 CB A:ASN59 4.2 44.0 1.0 CA A:ASN59 4.3 34.8 1.0 CG A:GLU62 4.5 33.8 1.0 O A:HOH339 4.5 56.6 1.0

Calcium binding site 2 out of 7 in the Structure of Fungal Meroterpenoid Isomerase TRT14 Complexed with Substrate Analog and Endo-Terretonin D


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Structure of Fungal Meroterpenoid Isomerase TRT14 Complexed with Substrate Analog and Endo-Terretonin D within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca202 b:63.7 occ:1.00 O A:HOH368 2.2 61.2 1.0 O A:LYS61 4.0 40.9 1.0 O A:HOH323 4.1 54.2 1.0 O A:GLU62 4.4 36.2 1.0 CG A:LYS65 4.5 54.0 1.0 CA A:LYS65 4.6 44.4 1.0 O A:PHE64 4.6 30.4 1.0 C A:GLU62 4.8 35.8 1.0 N A:LYS65 4.9 30.8 1.0 CB A:LYS65 4.9 43.6 1.0 C A:PHE64 4.9 35.6 1.0

Calcium binding site 3 out of 7 in the Structure of Fungal Meroterpenoid Isomerase TRT14 Complexed with Substrate Analog and Endo-Terretonin D


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Structure of Fungal Meroterpenoid Isomerase TRT14 Complexed with Substrate Analog and Endo-Terretonin D within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca203 b:50.7 occ:1.00 OD2 A:ASP138 2.4 37.5 1.0 OE1 A:GLU134 2.5 47.8 1.0 O A:HOH370 2.6 46.9 1.0 OD1 A:ASP138 2.6 51.3 1.0 CG A:ASP138 2.9 45.0 1.0 CD A:GLU134 3.4 53.5 1.0 CG A:GLU134 3.6 42.1 1.0 CB A:ASP138 4.4 31.6 1.0 OE2 A:GLU134 4.6 59.0 1.0 O A:HOH336 4.6 55.4 1.0 O A:GLU134 5.0 39.5 1.0

Calcium binding site 4 out of 7 in the Structure of Fungal Meroterpenoid Isomerase TRT14 Complexed with Substrate Analog and Endo-Terretonin D


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Structure of Fungal Meroterpenoid Isomerase TRT14 Complexed with Substrate Analog and Endo-Terretonin D within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca201 b:46.6 occ:1.00 OE2 B:GLU134 2.4 49.0 1.0 OD1 B:ASP138 2.5 56.3 1.0 O B:HOH381 2.6 46.6 1.0 O B:HOH373 2.6 61.7 1.0 OD2 B:ASP138 2.6 55.2 1.0 CG B:ASP138 2.9 56.9 1.0 CD B:GLU134 3.4 48.2 1.0 CG B:GLU134 3.7 47.8 1.0 O B:HOH360 4.1 39.9 1.0 CB B:ASP138 4.4 46.0 1.0 OE1 B:GLU134 4.6 47.5 1.0 O B:GLU134 5.0 40.7 1.0

Calcium binding site 5 out of 7 in the Structure of Fungal Meroterpenoid Isomerase TRT14 Complexed with Substrate Analog and Endo-Terretonin D


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Structure of Fungal Meroterpenoid Isomerase TRT14 Complexed with Substrate Analog and Endo-Terretonin D within 5.0Å range: probe atom residue distance (Å) B Occ E:Ca202 b:56.7 occ:1.00 OD2 E:ASP138 2.3 58.3 1.0 OD1 E:ASP138 2.5 66.6 1.0 CG E:ASP138 2.7 58.5 1.0 CB E:ASP138 4.2 55.1 1.0 O E:GLU134 4.3 33.3 1.0 CB E:GLU134 4.9 38.5 1.0

Calcium binding site 6 out of 7 in the Structure of Fungal Meroterpenoid Isomerase TRT14 Complexed with Substrate Analog and Endo-Terretonin D


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Structure of Fungal Meroterpenoid Isomerase TRT14 Complexed with Substrate Analog and Endo-Terretonin D within 5.0Å range: probe atom residue distance (Å) B Occ F:Ca201 b:74.8 occ:1.00 OD1 F:ASP74 3.5 46.0 1.0 N F:ASP74 3.5 40.2 1.0 CG F:ASP74 3.8 46.5 1.0 CA F:ASP73 4.0 42.6 1.0 O F:ILE72 4.0 50.6 1.0 OD2 F:ASP74 4.2 56.4 1.0 C F:ASP73 4.2 44.5 1.0 O F:VAL71 4.3 37.8 1.0 CB F:ASP74 4.3 37.8 1.0 N F:ASP73 4.4 46.0 1.0 C F:ILE72 4.4 51.3 1.0 CA F:ASP74 4.5 39.8 1.0 O F:HOH319 4.8 59.6 1.0 OD2 F:ASP73 4.9 58.8 1.0

Calcium binding site 7 out of 7 in the Structure of Fungal Meroterpenoid Isomerase TRT14 Complexed with Substrate Analog and Endo-Terretonin D


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 7 of Structure of Fungal Meroterpenoid Isomerase TRT14 Complexed with Substrate Analog and Endo-Terretonin D within 5.0Å range: probe atom residue distance (Å) B Occ F:Ca202 b:47.8 occ:1.00 OD1 F:ASP138 2.3 49.1 1.0 O F:HOH352 2.5 66.0 1.0 O F:HOH316 2.5 41.3 1.0 OD2 F:ASP138 2.5 57.9 1.0 O F:HOH345 2.7 49.4 1.0 CG F:ASP138 2.8 50.7 1.0 O F:GLU134 4.2 46.1 1.0 CB F:ASP138 4.3 43.7 1.0 O F:HOH338 4.5 43.3 1.0 C F:GLU134 4.7 45.6 1.0 CB F:GLU134 4.8 40.1 1.0

T.Mori, T.Iwabuchi, S.Hoshino, H.Wang, Y.Matsuda, I.Abe. Molecular Basis For the Unusual Ring Reconstruction in Fungal Meroterpenoid Biogenesis Nat. Chem. Biol. V. 13 1066 2017.
ISSN: ESSN 1552-4469
PubMed: 28759016
DOI: 10.1038/NCHEMBIO.2443