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Calcium in PDB 6a99: Crystal Structure of A Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole

Protein crystallography data

The structure of Crystal Structure of A Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole, PDB code: 6a99 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) 24.94 / 2.29
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 70.454, 82.398, 136.575, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 24.2

Other elements in 6a99:

The structure of Crystal Structure of A Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole also contains other interesting chemical elements:

Magnesium (Mg) 3 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of A Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole (pdb code 6a99). 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 Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole, PDB code: 6a99:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Calcium binding site 1 out of 8 in 6a99

Go back to Calcium Binding Sites List in 6a99
Calcium binding site 1 out of 8 in the Crystal Structure of A Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole


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 Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca303

b:37.8
occ:1.00
 O A:ASN99 2.2 37.0 1.0
OE1 A:GLU96 2.2 43.4 1.0
O A:GLU96 2.4 37.4 1.0
OD1 A:ASP217 2.4 36.3 1.0
O A:GLY38 2.4 38.9 1.0
OE2 A:GLU40 2.6 42.5 1.0
OD2 A:ASP217 2.9 41.9 1.0
CG A:ASP217 3.0 38.0 1.0
C A:GLU96 3.3 35.6 1.0
CD A:GLU96 3.3 45.6 1.0
C A:ASN99 3.4 37.1 1.0
C A:GLY38 3.4 33.3 1.0
CD A:GLU40 3.6 43.9 1.0
CA A:GLY38 3.8 34.0 1.0
CB A:GLU96 3.9 42.6 1.0
N A:ASN99 4.0 42.1 1.0
CA A:GLU96 4.0 38.8 1.0
CG A:GLU40 4.1 44.1 1.0
OE2 A:GLU96 4.1 51.7 1.0
CG A:GLU96 4.1 43.4 1.0
CA A:ASN99 4.2 41.1 1.0
N A:GLY97 4.2 39.8 1.0
N A:GLU96 4.4 37.5 1.0
CA A:GLY97 4.4 41.2 1.0
N A:VAL100 4.4 37.2 1.0
CB A:ASP217 4.5 34.7 1.0
CB A:ASN99 4.6 43.1 1.0
OE1 A:GLU40 4.6 47.5 1.0
N A:PHE39 4.6 35.7 1.0
C A:GLY97 4.6 40.7 1.0
CB A:ALA94 4.7 40.2 1.0
N A:ARG98 4.7 43.0 1.0
CA A:VAL100 4.8 33.9 1.0
N A:GLU40 4.8 42.3 1.0
C A:PHE39 4.9 39.4 1.0
N A:ASN218 5.0 33.5 1.0

Calcium binding site 2 out of 8 in 6a99

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Calcium binding site 2 out of 8 in the Crystal Structure of A Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole


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 Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca304

b:37.2
occ:1.00
 O A:HOH405 2.3 37.9 1.0
OE1 A:GLU176 2.3 33.0 1.0
O A:LEU148 2.3 44.8 1.0
O A:SER139 2.3 35.1 1.0
O A:GLY150 2.3 36.2 1.0
OD1 A:ASN138 2.4 33.5 1.0
OE2 A:GLU176 2.6 37.5 1.0
CD A:GLU176 2.8 32.4 1.0
CG A:ASN138 3.4 31.9 1.0
C A:LEU148 3.5 44.8 1.0
C A:GLY150 3.5 35.2 1.0
C A:SER139 3.5 36.4 1.0
N A:GLY150 3.7 39.3 1.0
C A:ASP149 3.9 47.4 1.0
ND2 A:ASN138 3.9 24.4 1.0
CA A:ASP149 4.0 48.4 1.0
N A:ASP149 4.2 43.3 1.0
CA A:GLY150 4.2 37.4 1.0
CA A:GLY140 4.2 43.0 1.0
C A:ASN138 4.3 33.8 1.0
CG A:GLU176 4.3 35.7 1.0
N A:GLY140 4.3 36.6 1.0
N A:SER139 4.4 36.3 1.0
O A:ASN138 4.5 32.4 1.0
N A:PHE151 4.5 36.3 1.0
O A:ASP149 4.5 42.3 1.0
OG A:SER139 4.6 37.7 1.0
CA A:SER139 4.6 37.4 1.0
CA A:LEU148 4.6 49.6 1.0
CB A:LEU148 4.7 46.1 1.0
CB A:ASN138 4.7 31.9 1.0
CA A:ASN138 4.7 30.1 1.0
O A:HOH402 4.8 45.1 1.0
CA A:PHE151 4.8 36.9 1.0
CB A:PHE151 4.9 36.4 1.0
CD2 A:PHE211 5.0 36.9 1.0

Calcium binding site 3 out of 8 in 6a99

Go back to Calcium Binding Sites List in 6a99
Calcium binding site 3 out of 8 in the Crystal Structure of A Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole


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 Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca303

b:44.2
occ:1.00
 OE1 B:GLU176 2.3 39.5 1.0
O B:SER139 2.3 43.3 1.0
O B:HOH433 2.3 43.6 1.0
O B:LEU148 2.3 44.8 1.0
OD1 B:ASN138 2.4 42.8 1.0
O B:GLY150 2.4 42.1 1.0
OE2 B:GLU176 2.9 45.6 1.0
CD B:GLU176 2.9 38.7 1.0
C B:LEU148 3.5 47.2 1.0
C B:SER139 3.5 42.7 1.0
CG B:ASN138 3.5 42.7 1.0
C B:GLY150 3.5 40.0 1.0
CA B:ASP149 3.8 54.9 1.0
N B:GLY150 3.9 44.5 1.0
C B:ASP149 3.9 48.6 1.0
ND2 B:ASN138 4.0 32.3 1.0
N B:ASP149 4.1 51.5 1.0
N B:SER139 4.3 39.4 1.0
C B:ASN138 4.3 37.8 1.0
N B:GLY140 4.3 41.1 1.0
CA B:GLY150 4.4 43.0 1.0
CA B:GLY140 4.4 46.3 1.0
CG B:GLU176 4.4 40.6 1.0
CA B:SER139 4.4 41.7 1.0
O B:ASN138 4.5 38.3 1.0
N B:PHE151 4.5 44.2 1.0
O B:ASP149 4.6 44.2 1.0
CA B:LEU148 4.6 48.0 1.0
CB B:LEU148 4.6 49.5 1.0
CB B:ASN138 4.7 38.6 1.0
CA B:PHE151 4.7 41.2 1.0
CA B:ASN138 4.7 41.3 1.0
CD2 B:PHE211 4.8 40.8 1.0
CB B:PHE151 4.8 39.1 1.0
OG B:SER139 4.9 43.5 1.0
O B:PHE211 5.0 39.3 1.0
CD1 B:PHE151 5.0 36.3 1.0

Calcium binding site 4 out of 8 in 6a99

Go back to Calcium Binding Sites List in 6a99
Calcium binding site 4 out of 8 in the Crystal Structure of A Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole


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 Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca304

b:45.2
occ:1.00
 O B:ASN99 2.2 46.3 1.0
OE1 B:GLU96 2.3 57.0 1.0
O B:GLY38 2.3 41.3 1.0
OD1 B:ASP217 2.4 44.7 1.0
O B:GLU96 2.4 45.9 1.0
OE2 B:GLU40 2.6 54.6 1.0
OD2 B:ASP217 3.0 36.9 1.0
CG B:ASP217 3.0 43.3 1.0
C B:ASN99 3.4 43.8 1.0
C B:GLU96 3.4 46.9 1.0
C B:GLY38 3.4 41.2 1.0
CD B:GLU96 3.4 52.3 1.0
CD B:GLU40 3.7 51.9 1.0
CA B:GLY38 3.9 38.9 1.0
N B:ASN99 4.0 45.1 1.0
CB B:GLU96 4.1 48.1 1.0
CG B:GLU40 4.2 50.1 1.0
CA B:ASN99 4.2 45.3 1.0
OE2 B:GLU96 4.2 53.7 1.0
CA B:GLU96 4.2 45.7 1.0
N B:GLY97 4.3 50.8 1.0
CG B:GLU96 4.3 53.2 1.0
CA B:GLY97 4.4 47.3 1.0
N B:VAL100 4.4 43.5 1.0
CB B:ASP217 4.5 42.4 1.0
N B:GLU96 4.5 47.5 1.0
CB B:ASN99 4.6 45.9 1.0
N B:PHE39 4.6 41.8 1.0
C B:GLY97 4.6 42.4 1.0
OE1 B:GLU40 4.7 59.6 1.0
N B:ARG98 4.7 49.1 1.0
CA B:VAL100 4.8 43.8 1.0
CB B:ALA94 4.8 51.8 1.0
C B:PHE39 4.9 47.5 1.0
N B:ASN218 4.9 42.9 1.0
N B:GLU40 5.0 50.1 1.0

Calcium binding site 5 out of 8 in 6a99

Go back to Calcium Binding Sites List in 6a99
Calcium binding site 5 out of 8 in the Crystal Structure of A Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole


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 Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca302

b:59.1
occ:1.00
 O C:SER139 2.3 58.4 1.0
O C:LEU148 2.3 65.6 1.0
O C:GLY150 2.4 46.4 1.0
OD1 C:ASN138 2.4 41.0 1.0
OE2 C:GLU176 2.6 69.0 1.0
CD C:GLU176 3.2 67.8 1.0
CG C:GLU176 3.4 63.4 1.0
CG C:ASN138 3.5 40.3 1.0
C C:SER139 3.5 61.6 1.0
C C:GLY150 3.5 51.5 1.0
C C:LEU148 3.5 71.0 1.0
N C:GLY150 3.8 60.4 1.0
ND2 C:ASN138 4.0 37.5 1.0
OE1 C:GLU176 4.2 82.6 1.0
C C:ASP149 4.2 70.1 1.0
N C:SER139 4.2 60.9 1.0
CA C:ASP149 4.2 76.3 1.0
CA C:GLY150 4.3 52.3 1.0
N C:ASP149 4.3 75.1 1.0
CA C:SER139 4.4 62.1 1.0
C C:ASN138 4.4 52.5 1.0
N C:GLY140 4.4 65.2 1.0
CA C:GLY140 4.5 73.3 1.0
N C:PHE151 4.6 50.8 1.0
CA C:LEU148 4.6 80.1 1.0
CB C:LEU148 4.6 80.0 1.0
CB C:SER139 4.7 63.0 1.0
CB C:ASN138 4.7 42.6 1.0
CD2 C:PHE211 4.7 51.5 1.0
CA C:ASN138 4.8 44.8 1.0
CA C:PHE151 4.8 49.0 1.0
CB C:GLU176 4.8 59.6 1.0
O C:ASN138 4.8 61.8 1.0
CD1 C:PHE151 4.9 46.4 1.0
CB C:PHE151 5.0 48.0 1.0
O C:ASP149 5.0 74.9 1.0

Calcium binding site 6 out of 8 in 6a99

Go back to Calcium Binding Sites List in 6a99
Calcium binding site 6 out of 8 in the Crystal Structure of A Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole


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 Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca303

b:58.5
occ:1.00
 O C:ASN99 2.1 53.4 1.0
OE1 C:GLU96 2.3 58.9 1.0
O C:GLU96 2.4 67.8 1.0
OD1 C:ASP217 2.4 57.6 1.0
O C:GLY38 2.4 53.0 1.0
OE2 C:GLU40 2.6 68.4 1.0
OD2 C:ASP217 2.9 55.1 1.0
CG C:ASP217 3.0 54.9 1.0
C C:ASN99 3.2 66.1 1.0
C C:GLU96 3.3 65.9 1.0
C C:GLY38 3.4 50.4 1.0
CD C:GLU96 3.5 59.4 1.0
CD C:GLU40 3.6 73.7 1.0
N C:ASN99 3.8 70.6 1.0
CA C:GLY38 3.9 51.0 1.0
CA C:ASN99 4.0 67.7 1.0
CG C:GLU40 4.0 74.2 1.0
CB C:GLU96 4.1 63.1 1.0
CA C:GLU96 4.2 61.8 1.0
N C:GLY97 4.2 64.8 1.0
N C:VAL100 4.4 67.1 1.0
OE2 C:GLU96 4.4 55.6 1.0
CG C:GLU96 4.4 62.0 1.0
CB C:ASN99 4.4 71.6 1.0
CA C:GLY97 4.4 65.0 1.0
CB C:ASP217 4.5 52.8 1.0
N C:GLU96 4.5 62.5 1.0
C C:GLY97 4.5 61.6 1.0
CB C:ALA94 4.6 70.0 1.0
N C:PHE39 4.7 51.3 1.0
N C:ARG98 4.7 63.5 1.0
CA C:VAL100 4.7 67.9 1.0
OE1 C:GLU40 4.8 84.8 1.0
C C:ARG98 4.9 75.7 1.0
C C:PHE39 4.9 61.2 1.0
N C:ASN218 4.9 51.8 1.0
N C:GLU40 4.9 58.9 1.0

Calcium binding site 7 out of 8 in 6a99

Go back to Calcium Binding Sites List in 6a99
Calcium binding site 7 out of 8 in the Crystal Structure of A Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole


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 Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca301

b:57.3
occ:1.00
 O D:ASN99 2.2 61.5 1.0
OE1 D:GLU96 2.3 57.0 1.0
O D:GLY38 2.4 53.7 1.0
OD1 D:ASP217 2.4 52.0 1.0
O D:GLU96 2.4 60.2 1.0
OE2 D:GLU40 2.6 63.8 1.0
OD2 D:ASP217 2.9 51.5 1.0
CG D:ASP217 3.0 56.8 1.0
C D:GLY38 3.3 50.0 1.0
C D:ASN99 3.3 69.0 1.0
C D:GLU96 3.4 63.6 1.0
CD D:GLU96 3.5 71.5 1.0
CA D:GLY38 3.6 48.8 1.0
CD D:GLU40 3.7 72.9 1.0
N D:ASN99 3.8 67.4 1.0
CB D:GLU96 3.9 69.8 1.0
CA D:ASN99 4.1 66.3 1.0
CA D:GLU96 4.1 66.2 1.0
CG D:GLU40 4.2 75.6 1.0
CG D:GLU96 4.3 71.4 1.0
N D:GLY97 4.3 65.4 1.0
N D:VAL100 4.4 63.1 1.0
OE2 D:GLU96 4.5 65.2 1.0
CB D:ASP217 4.5 56.6 1.0
N D:GLU96 4.5 65.7 1.0
CB D:ASN99 4.5 70.0 1.0
N D:ARG98 4.6 66.6 1.0
N D:PHE39 4.6 54.0 1.0
CA D:GLY97 4.6 62.4 1.0
N D:ASN218 4.8 48.7 1.0
OE1 D:GLU40 4.8 71.5 1.0
C D:GLY97 4.8 61.8 1.0
C D:ARG98 4.9 71.0 1.0
CA D:VAL100 4.9 58.2 1.0
C D:PHE39 5.0 73.2 1.0

Calcium binding site 8 out of 8 in 6a99

Go back to Calcium Binding Sites List in 6a99
Calcium binding site 8 out of 8 in the Crystal Structure of A Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole


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 Stig Cyclases Fisc From Fischerella Sp. Tau in Complex with (3Z)-3-(1-Methyl-2-Pyrrolidinylidene)-3H-Indole within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca302

b:62.5
occ:1.00
 OE1 D:GLU176 2.3 57.3 1.0
O D:SER139 2.3 73.0 1.0
O D:LEU148 2.3 64.1 1.0
O D:HOH404 2.4 55.9 1.0
OD1 D:ASN138 2.4 49.3 1.0
O D:GLY150 2.4 71.3 1.0
OE2 D:GLU176 2.6 58.3 1.0
CD D:GLU176 2.7 59.4 1.0
CG D:ASN138 3.3 49.7 1.0
C D:LEU148 3.5 69.9 1.0
C D:GLY150 3.5 72.0 1.0
C D:SER139 3.6 73.5 1.0
N D:GLY150 3.6 71.5 1.0
ND2 D:ASN138 3.7 43.5 1.0
C D:ASP149 3.8 69.7 1.0
CA D:ASP149 4.0 71.2 1.0
N D:ASP149 4.2 69.5 1.0
CG D:GLU176 4.2 61.3 1.0
CA D:GLY150 4.2 73.9 1.0
C D:ASN138 4.3 54.3 1.0
N D:SER139 4.3 60.2 1.0
O D:ASN138 4.4 48.1 1.0
N D:GLY140 4.4 73.2 1.0
O D:ASP149 4.5 52.1 1.0
CA D:GLY140 4.5 74.5 1.0
CA D:SER139 4.5 65.2 1.0
OG D:SER139 4.5 72.7 1.0
N D:PHE151 4.6 66.7 1.0
CA D:LEU148 4.6 78.1 1.0
CB D:ASN138 4.6 52.5 1.0
CB D:LEU148 4.7 77.6 1.0
CD2 D:PHE211 4.7 61.9 1.0
CA D:ASN138 4.8 50.8 1.0
CB D:GLU176 4.9 63.6 1.0
CA D:PHE151 4.9 60.8 1.0
CB D:SER139 5.0 63.9 1.0

Reference:

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
Page generated: Mon Jul 15 16:03:09 2024

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