Calcium in PDB 6a9f: Crystal Structure of A Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One

The structure of Crystal Structure of A Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One, PDB code: 6a9f was solved by X.Y.Hu, W.D.Liu, C.C.Chen, R.T.Guo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.92 / 1.70
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	39.729, 53.285, 94.882, 104.56, 91.14, 94.16
R / Rfree (%)	18.8 / 21.1

The structure of Crystal Structure of A Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

The binding sites of Calcium atom in the Crystal Structure of A Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One (pdb code 6a9f). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 8 binding sites of Calcium where determined in the Crystal Structure of A Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One, PDB code: 6a9f:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Calcium binding site 1 out of 8 in the Crystal Structure of A Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One


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 A Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca302 b:24.6 occ:1.00 OD1 A:ASN138 2.3 22.9 1.0 O A:LEU148 2.3 25.7 1.0 O A:GLY150 2.3 21.9 1.0 O A:SER139 2.3 26.9 1.0 OE1 A:GLU176 2.4 30.7 1.0 O A:HOH470 2.4 28.4 1.0 OE2 A:GLU176 2.4 29.1 1.0 CD A:GLU176 2.7 28.7 1.0 CG A:ASN138 3.4 21.2 1.0 C A:GLY150 3.5 22.7 1.0 C A:LEU148 3.5 23.5 1.0 C A:SER139 3.5 25.4 1.0 N A:GLY150 3.7 24.9 1.0 C A:ASP149 3.9 27.1 1.0 ND2 A:ASN138 4.0 20.2 1.0 CA A:ASP149 4.1 27.2 1.0 CA A:GLY150 4.2 23.2 1.0 N A:ASP149 4.2 25.0 1.0 N A:SER139 4.2 25.9 1.0 CG A:GLU176 4.2 28.2 1.0 C A:ASN138 4.3 27.5 1.0 N A:GLY140 4.4 25.5 1.0 CA A:SER139 4.4 28.7 1.0 O A:ASN138 4.5 28.5 1.0 N A:PHE151 4.5 23.0 1.0 CA A:GLY140 4.5 27.7 1.0 CA A:LEU148 4.5 26.6 1.0 CB A:LEU148 4.6 27.8 1.0 O A:ASP149 4.6 24.5 1.0 OG A:SER139 4.6 36.4 1.0 CB A:ASN138 4.7 22.4 1.0 CA A:PHE151 4.7 20.6 1.0 CB A:PHE151 4.7 21.4 1.0 CA A:ASN138 4.8 22.5 1.0 O A:HOH442 4.8 31.4 1.0 O A:HOH465 4.9 38.2 1.0 CB A:GLU176 4.9 26.3 1.0

Calcium binding site 2 out of 8 in the Crystal Structure of A Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One


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 A Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca303 b:35.9 occ:1.00 O A:ASN99 2.3 31.8 1.0 OE1 A:GLU96 2.3 41.6 1.0 O A:GLU96 2.3 36.1 1.0 OE2 A:GLU40 2.4 45.0 1.0 O A:GLY38 2.4 42.5 1.0 OD1 A:ASP217 2.4 33.5 1.0 OD2 A:ASP217 2.4 36.7 1.0 CG A:ASP217 2.7 36.0 1.0 C A:GLU96 3.3 39.1 1.0 C A:GLY38 3.4 36.3 1.0 C A:ASN99 3.5 28.8 1.0 CD A:GLU96 3.5 40.9 1.0 CD A:GLU40 3.5 47.1 1.0 CA A:GLY38 3.8 40.4 1.0 N A:ASN99 3.9 40.3 1.0 CB A:GLU96 4.0 45.2 1.0 CG A:GLU40 4.1 44.9 1.0 CA A:GLU96 4.1 41.6 1.0 CA A:ASN99 4.2 35.3 1.0 N A:GLY97 4.2 42.3 1.0 CB A:ASP217 4.2 32.6 1.0 CG A:GLU96 4.3 44.7 1.0 OE2 A:GLU96 4.4 38.9 1.0 CA A:GLY97 4.4 36.2 1.0 N A:GLU96 4.4 37.3 1.0 OE1 A:GLU40 4.5 50.9 1.0 N A:VAL100 4.6 31.2 1.0 N A:ARG98 4.6 38.2 1.0 C A:GLY97 4.6 36.3 1.0 N A:PHE39 4.6 31.7 1.0 CB A:ASN99 4.6 37.1 1.0 CB A:ALA94 4.7 39.7 1.0 N A:ASN218 4.8 26.8 1.0 CA A:VAL100 4.9 30.8 1.0 N A:GLU40 4.9 42.3 1.0 C A:ARG98 4.9 43.5 1.0 C A:PHE39 5.0 36.5 1.0

Calcium binding site 3 out of 8 in the Crystal Structure of A Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One


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 A Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca302 b:29.1 occ:1.00 O B:ASN99 2.3 29.9 1.0 OE1 B:GLU96 2.3 30.1 1.0 O B:GLU96 2.3 28.5 1.0 O B:GLY38 2.3 35.0 1.0 OD1 B:ASP217 2.4 25.9 1.0 OE2 B:GLU40 2.4 31.2 1.0 OD2 B:ASP217 2.5 31.3 1.0 CG B:ASP217 2.8 25.1 1.0 C B:GLU96 3.3 26.6 1.0 C B:GLY38 3.4 27.2 1.0 C B:ASN99 3.4 27.0 1.0 CD B:GLU96 3.5 28.6 1.0 CD B:GLU40 3.5 30.9 1.0 N B:ASN99 3.8 30.6 1.0 CA B:GLY38 3.8 28.1 1.0 CB B:GLU96 3.9 29.0 1.0 CA B:GLU96 4.1 27.5 1.0 CG B:GLU40 4.1 29.8 1.0 CA B:ASN99 4.1 32.1 1.0 CB B:ASP217 4.3 25.4 1.0 CG B:GLU96 4.3 27.5 1.0 N B:GLY97 4.3 30.3 1.0 OE2 B:GLU96 4.3 30.6 1.0 N B:GLU96 4.3 24.9 1.0 CA B:GLY97 4.5 29.4 1.0 N B:VAL100 4.5 31.4 1.0 OE1 B:GLU40 4.5 31.5 1.0 N B:PHE39 4.6 28.5 1.0 CB B:ALA94 4.6 29.6 1.0 N B:ARG98 4.6 27.2 1.0 CB B:ASN99 4.7 33.8 1.0 C B:GLY97 4.7 26.2 1.0 N B:ASN218 4.8 24.8 1.0 CA B:VAL100 4.8 23.7 1.0 C B:PHE39 4.9 29.5 1.0 C B:ARG98 4.9 35.5 1.0 N B:GLU40 5.0 31.6 1.0

Calcium binding site 4 out of 8 in the Crystal Structure of A Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One


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 A Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca303 b:23.5 occ:1.00 O B:SER139 2.3 21.6 1.0 O B:GLY150 2.3 22.0 1.0 OD1 B:ASN138 2.3 21.9 1.0 O B:LEU148 2.3 26.4 1.0 OE1 B:GLU176 2.4 25.9 1.0 O B:HOH465 2.4 25.8 1.0 OE2 B:GLU176 2.5 28.9 1.0 CD B:GLU176 2.8 27.3 1.0 C B:GLY150 3.4 21.1 1.0 CG B:ASN138 3.5 20.4 1.0 C B:SER139 3.5 23.7 1.0 C B:LEU148 3.5 29.0 1.0 N B:GLY150 3.7 20.5 1.0 C B:ASP149 4.0 26.8 1.0 ND2 B:ASN138 4.1 18.7 1.0 N B:SER139 4.1 23.2 1.0 CA B:ASP149 4.2 28.7 1.0 CA B:GLY150 4.2 20.9 1.0 C B:ASN138 4.2 24.1 1.0 N B:ASP149 4.3 29.6 1.0 CG B:GLU176 4.3 28.6 1.0 CA B:SER139 4.4 24.7 1.0 N B:GLY140 4.4 23.1 1.0 N B:PHE151 4.4 22.0 1.0 O B:ASN138 4.4 22.7 1.0 OG B:SER139 4.4 28.2 1.0 CB B:LEU148 4.4 33.7 1.0 CA B:GLY140 4.5 28.9 1.0 CA B:LEU148 4.5 29.0 1.0 CA B:PHE151 4.6 20.8 1.0 CB B:ASN138 4.6 22.5 1.0 CD2 B:PHE211 4.7 25.2 1.0 CA B:ASN138 4.7 22.5 1.0 CB B:PHE151 4.7 19.5 1.0 O B:ASP149 4.7 22.9 1.0 CD1 B:PHE151 4.8 19.8 1.0 CB B:PHE211 5.0 26.4 1.0

Calcium binding site 5 out of 8 in the Crystal Structure of A Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Crystal Structure of A Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca302 b:25.7 occ:1.00 OD1 C:ASN138 2.3 23.7 1.0 O C:SER139 2.3 22.6 1.0 O C:GLY150 2.3 20.1 1.0 O C:LEU148 2.3 27.8 1.0 OE1 C:GLU176 2.4 28.4 1.0 O C:HOH433 2.4 29.6 1.0 OE2 C:GLU176 2.5 26.7 1.0 CD C:GLU176 2.8 29.3 1.0 CG C:ASN138 3.5 23.8 1.0 C C:GLY150 3.5 21.4 1.0 C C:LEU148 3.5 31.1 1.0 C C:SER139 3.5 24.6 1.0 N C:GLY150 3.7 23.8 1.0 C C:ASP149 4.0 29.8 1.0 ND2 C:ASN138 4.1 21.4 1.0 CA C:ASP149 4.1 31.9 1.0 N C:SER139 4.1 23.7 1.0 CA C:GLY150 4.2 24.0 1.0 C C:ASN138 4.2 25.4 1.0 N C:ASP149 4.2 32.6 1.0 CG C:GLU176 4.3 29.4 1.0 OG C:SER139 4.3 27.7 1.0 O C:ASN138 4.4 26.9 1.0 CA C:SER139 4.4 26.3 1.0 N C:GLY140 4.4 25.2 1.0 N C:PHE151 4.5 21.1 1.0 CA C:GLY140 4.5 28.9 1.0 CA C:LEU148 4.6 30.9 1.0 CB C:LEU148 4.6 33.6 1.0 CA C:PHE151 4.6 20.7 1.0 CB C:ASN138 4.7 24.2 1.0 CB C:PHE151 4.7 21.0 1.0 CA C:ASN138 4.7 23.9 1.0 O C:ASP149 4.7 23.8 1.0 CD2 C:PHE211 4.8 26.3 1.0 CD1 C:PHE151 4.9 22.3 1.0 CB C:SER139 5.0 25.0 1.0

Calcium binding site 6 out of 8 in the Crystal Structure of A Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Crystal Structure of A Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca303 b:29.9 occ:1.00 O C:ASN99 2.3 29.3 1.0 OE1 C:GLU96 2.3 30.9 1.0 O C:GLU96 2.3 27.5 1.0 O C:GLY38 2.4 31.9 1.0 OD1 C:ASP217 2.4 23.4 1.0 OE2 C:GLU40 2.4 30.9 1.0 OD2 C:ASP217 2.5 26.9 1.0 CG C:ASP217 2.8 24.7 1.0 C C:GLU96 3.3 28.7 1.0 C C:GLY38 3.4 25.4 1.0 C C:ASN99 3.4 29.0 1.0 CD C:GLU96 3.5 30.7 1.0 CD C:GLU40 3.6 32.8 1.0 CA C:GLY38 3.8 26.7 1.0 N C:ASN99 3.9 30.7 1.0 CB C:GLU96 4.0 31.7 1.0 CA C:GLU96 4.0 26.8 1.0 CA C:ASN99 4.2 31.4 1.0 CG C:GLU40 4.2 32.0 1.0 N C:GLY97 4.3 28.7 1.0 CB C:ASP217 4.3 26.6 1.0 OE2 C:GLU96 4.3 35.3 1.0 N C:GLU96 4.3 26.3 1.0 CG C:GLU96 4.4 29.4 1.0 CA C:GLY97 4.5 27.4 1.0 N C:VAL100 4.5 27.5 1.0 CB C:ASN99 4.6 31.9 1.0 OE1 C:GLU40 4.6 34.7 1.0 N C:PHE39 4.6 24.9 1.0 CB C:ALA94 4.6 30.1 1.0 N C:ARG98 4.6 29.0 1.0 C C:GLY97 4.7 27.1 1.0 N C:ASN218 4.7 26.1 1.0 CA C:VAL100 4.8 26.4 1.0 C C:PHE39 4.9 26.1 1.0 C C:ARG98 5.0 33.7 1.0

Calcium binding site 7 out of 8 in the Crystal Structure of A Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 7 of Crystal Structure of A Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca303 b:29.0 occ:1.00 O D:GLY150 2.3 24.6 1.0 OD1 D:ASN138 2.3 26.8 1.0 O D:LEU148 2.3 31.2 1.0 O D:HOH427 2.3 31.5 1.0 O D:SER139 2.3 28.4 1.0 OE1 D:GLU176 2.3 34.5 1.0 OE2 D:GLU176 2.4 29.7 1.0 CD D:GLU176 2.7 34.0 1.0 CG D:ASN138 3.4 25.7 1.0 C D:GLY150 3.4 30.3 1.0 C D:LEU148 3.5 33.0 1.0 C D:SER139 3.5 29.9 1.0 N D:GLY150 3.7 30.3 1.0 ND2 D:ASN138 3.9 29.2 1.0 C D:ASP149 3.9 34.1 1.0 CA D:ASP149 4.2 38.4 1.0 CA D:GLY150 4.2 28.9 1.0 CG D:GLU176 4.2 32.0 1.0 N D:ASP149 4.2 34.5 1.0 N D:SER139 4.3 31.1 1.0 C D:ASN138 4.3 28.9 1.0 N D:GLY140 4.4 29.7 1.0 N D:PHE151 4.4 27.0 1.0 CA D:GLY140 4.5 35.1 1.0 CA D:SER139 4.5 32.6 1.0 O D:ASN138 4.5 31.3 1.0 CB D:LEU148 4.5 37.5 1.0 OG D:SER139 4.5 42.6 1.0 CA D:LEU148 4.5 33.9 1.0 O D:ASP149 4.6 31.1 1.0 CA D:PHE151 4.7 24.9 1.0 CB D:ASN138 4.7 28.3 1.0 CB D:PHE151 4.7 23.4 1.0 O D:HOH418 4.8 40.7 1.0 CA D:ASN138 4.8 28.6 1.0 CB D:GLU176 4.9 31.7 1.0 O D:PHE211 5.0 30.3 1.0

Calcium binding site 8 out of 8 in the Crystal Structure of A Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 8 of Crystal Structure of A Cyclase From Fischerella Sp. Tau in Complex with 4-(1H-Indol-3-Yl)Butan-2-One within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca304 b:40.7 occ:1.00 O D:GLU96 2.3 37.0 1.0 OE1 D:GLU96 2.3 39.4 1.0 O D:ASN99 2.3 44.5 1.0 O D:GLY38 2.3 39.6 1.0 OE2 D:GLU40 2.4 41.5 1.0 OD1 D:ASP217 2.4 37.5 1.0 OD2 D:ASP217 2.4 39.0 1.0 CG D:ASP217 2.7 37.5 1.0 C D:GLU96 3.2 39.3 1.0 C D:GLY38 3.4 35.3 1.0 CD D:GLU96 3.5 38.9 1.0 C D:ASN99 3.5 42.5 1.0 CD D:GLU40 3.5 46.8 1.0 CA D:GLY38 3.9 36.5 1.0 N D:ASN99 3.9 42.6 1.0 CB D:GLU96 4.0 38.2 1.0 CA D:GLU96 4.1 40.5 1.0 N D:GLY97 4.2 43.5 1.0 CG D:GLU40 4.2 46.9 1.0 CA D:ASN99 4.3 41.4 1.0 CB D:ASP217 4.3 33.8 1.0 CG D:GLU96 4.3 36.1 1.0 CA D:GLY97 4.4 42.6 1.0 OE2 D:GLU96 4.4 42.5 1.0 N D:GLU96 4.4 36.6 1.0 OE1 D:GLU40 4.5 46.4 1.0 C D:GLY97 4.6 40.9 1.0 N D:VAL100 4.6 39.4 1.0 N D:PHE39 4.6 34.2 1.0 N D:ARG98 4.6 42.4 1.0 N D:ASN218 4.7 30.2 1.0 CB D:ALA94 4.8 45.5 1.0 CB D:ASN99 4.8 41.9 1.0 C D:PHE39 4.9 43.2 1.0 N D:GLU40 4.9 46.5 1.0 CA D:VAL100 4.9 37.0 1.0 C D:ARG98 4.9 46.3 1.0

C.C.Chen, X.Hu, X.Tang, Y.Yang, T.P.Ko, J.Gao, Y.Zheng, J.W.Huang, Z.Yu, L.Li, S.Han, N.Cai, Y.Zhang, W.Liu, R.T.Guo. The Crystal Structure of A Class of Cyclases That Catalyze the Cope Rearrangement Angew. Chem. Int. Ed. Engl. V. 57 15060 2018.
ISSN: ESSN 1521-3773
PubMed: 30222239
DOI: 10.1002/ANIE.201808231