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Calcium in PDB 6a92: Crystal Structure of A Cyclase FILC1 From Fischerella Sp.

Protein crystallography data

The structure of Crystal Structure of A Cyclase FILC1 From Fischerella Sp., PDB code: 6a92 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) 24.68 / 1.58
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 88.519, 255.388, 36.179, 90.00, 90.00, 90.00
R / Rfree (%) 12.5 / 18

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of A Cyclase FILC1 From Fischerella Sp. (pdb code 6a92). 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 FILC1 From Fischerella Sp., PDB code: 6a92:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Calcium binding site 1 out of 8 in 6a92

Go back to Calcium Binding Sites List in 6a92
Calcium binding site 1 out of 8 in the Crystal Structure of A Cyclase FILC1 From Fischerella Sp.


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 FILC1 From Fischerella Sp. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca301

b:11.5
occ:1.00
O A:ASN98 2.3 11.8 1.0
O A:GLU95 2.4 13.2 1.0
OD1 A:ASP216 2.4 13.4 1.0
O A:GLY37 2.4 12.2 1.0
OE2 A:GLU39 2.4 13.0 1.0
OE1 A:GLU95 2.4 18.1 1.0
OD2 A:ASP216 2.7 13.6 1.0
CG A:ASP216 2.9 12.2 1.0
C A:GLU95 3.4 12.4 1.0
C A:GLY37 3.4 12.2 1.0
C A:ASN98 3.5 11.9 1.0
CD A:GLU39 3.5 13.9 1.0
CD A:GLU95 3.5 20.9 1.0
CA A:GLY37 3.8 12.8 1.0
N A:ASN98 3.9 11.4 1.0
CB A:GLU95 4.0 18.2 1.0
CG A:GLU39 4.1 13.7 1.0
CA A:GLU95 4.1 13.5 1.0
CA A:ASN98 4.2 11.8 1.0
CG A:GLU95 4.3 21.7 1.0
N A:GLY96 4.3 13.3 1.0
N A:GLU95 4.3 12.1 1.0
CB A:ASP216 4.4 11.5 1.0
CA A:GLY96 4.4 13.3 1.0
OE2 A:GLU95 4.5 24.4 1.0
N A:ILE99 4.5 10.9 1.0
OE1 A:GLU39 4.5 15.6 1.0
CB A:ASN98 4.6 12.5 1.0
N A:PHE38 4.6 12.2 1.0
C A:GLY96 4.6 14.5 1.0
N A:ARG97 4.6 13.1 1.0
CB A:ALA93 4.8 13.2 1.0
CA A:ILE99 4.9 11.3 1.0
C A:ARG97 4.9 12.2 1.0
N A:ASN217 4.9 12.1 1.0
C A:PHE38 4.9 12.4 1.0
N A:GLU39 5.0 12.6 1.0

Calcium binding site 2 out of 8 in 6a92

Go back to Calcium Binding Sites List in 6a92
Calcium binding site 2 out of 8 in the Crystal Structure of A Cyclase FILC1 From Fischerella Sp.


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 FILC1 From Fischerella Sp. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca302

b:28.4
occ:1.00
O A:LEU138 2.2 23.6 1.0
O A:PHE147 2.3 17.9 1.0
OD1 A:ASN137 2.3 19.8 1.0
O A:GLY149 2.3 16.0 1.0
OE1 A:GLU175 2.5 32.9 1.0
O A:HOH471 2.9 22.0 1.0
CD A:GLU175 3.3 30.8 1.0
C A:LEU138 3.3 20.1 1.0
C A:GLY149 3.4 17.9 1.0
N A:GLY149 3.4 19.5 1.0
CG A:ASN137 3.4 17.1 1.0
C A:PHE147 3.5 19.2 1.0
OE2 A:GLU175 3.6 37.2 1.0
N A:LEU138 3.7 16.5 1.0
C A:ALA148 3.8 22.4 1.0
CA A:GLY149 4.0 17.1 1.0
CA A:ALA148 4.0 17.7 1.0
CA A:LEU138 4.0 18.2 1.0
ND2 A:ASN137 4.1 18.1 1.0
C A:ASN137 4.2 17.4 1.0
N A:ALA148 4.2 17.8 1.0
N A:ALA139 4.4 17.1 1.0
CB A:LEU138 4.4 20.5 1.0
N A:PHE150 4.5 16.2 1.0
O A:ALA148 4.6 19.6 1.0
CD2 A:PHE210 4.6 17.3 1.0
CB A:ASN137 4.6 15.6 1.0
CA A:PHE147 4.6 18.4 1.0
CA A:ALA139 4.7 20.8 1.0
CB A:PHE147 4.7 18.8 1.0
CA A:ASN137 4.7 14.1 1.0
CG A:GLU175 4.7 28.0 1.0
CB A:PHE210 4.8 18.6 1.0
O A:ASN137 4.8 20.1 1.0
CA A:PHE150 4.8 14.1 1.0
O A:HOH577 4.9 35.5 1.0
CB A:PHE150 5.0 15.2 1.0
CB A:GLU175 5.0 24.6 1.0

Calcium binding site 3 out of 8 in 6a92

Go back to Calcium Binding Sites List in 6a92
Calcium binding site 3 out of 8 in the Crystal Structure of A Cyclase FILC1 From Fischerella Sp.


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 FILC1 From Fischerella Sp. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca301

b:17.2
occ:1.00
O B:ASN98 2.3 16.8 1.0
O B:GLU95 2.3 19.3 1.0
O B:GLY37 2.3 18.0 1.0
OD1 B:ASP216 2.4 19.3 1.0
OE2 B:GLU95 2.4 20.9 1.0
OE2 B:GLU39 2.4 19.7 1.0
OD2 B:ASP216 2.7 19.3 1.0
CG B:ASP216 2.9 18.8 1.0
C B:GLU95 3.4 20.2 1.0
C B:GLY37 3.4 16.8 1.0
C B:ASN98 3.5 17.2 1.0
CD B:GLU95 3.5 21.3 1.0
CD B:GLU39 3.6 25.8 1.0
CA B:GLY37 3.8 18.0 1.0
N B:ASN98 3.9 20.2 1.0
CB B:GLU95 4.0 24.1 1.0
CA B:GLU95 4.1 22.6 1.0
CG B:GLU39 4.1 24.4 1.0
CA B:ASN98 4.2 18.4 1.0
CG B:GLU95 4.3 27.7 1.0
N B:GLY96 4.3 20.3 1.0
N B:GLU95 4.4 19.1 1.0
CB B:ASP216 4.4 17.4 1.0
OE1 B:GLU95 4.5 29.7 1.0
N B:ILE99 4.5 15.4 1.0
CA B:GLY96 4.5 22.9 1.0
C B:GLY96 4.6 23.1 1.0
N B:ARG97 4.6 21.9 1.0
N B:PHE38 4.6 15.2 1.0
CB B:ASN98 4.6 17.9 1.0
OE1 B:GLU39 4.6 25.6 1.0
CB B:ALA93 4.8 18.6 1.0
CA B:ILE99 4.8 14.9 1.0
N B:ASN217 4.9 16.8 1.0
C B:PHE38 4.9 16.9 1.0
C B:ARG97 4.9 20.4 1.0
N B:GLU39 4.9 18.2 1.0

Calcium binding site 4 out of 8 in 6a92

Go back to Calcium Binding Sites List in 6a92
Calcium binding site 4 out of 8 in the Crystal Structure of A Cyclase FILC1 From Fischerella Sp.


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 FILC1 From Fischerella Sp. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca302

b:28.5
occ:1.00
O B:LEU138 2.2 23.4 1.0
O B:PHE147 2.3 19.0 1.0
OD1 B:ASN137 2.3 22.9 1.0
O B:GLY149 2.4 17.3 1.0
OE1 B:GLU175 2.5 29.6 1.0
O B:HOH408 2.9 29.0 1.0
CD B:GLU175 3.4 31.8 1.0
C B:LEU138 3.4 20.4 1.0
N B:GLY149 3.4 16.2 1.0
CG B:ASN137 3.4 17.8 1.0
C B:GLY149 3.4 18.2 1.0
C B:PHE147 3.5 18.8 1.0
OE2 B:GLU175 3.6 35.1 1.0
C B:ALA148 3.8 19.1 1.0
N B:LEU138 3.8 18.1 1.0
ND2 B:ASN137 4.0 18.0 1.0
CA B:ALA148 4.0 19.6 1.0
CA B:GLY149 4.0 18.5 1.0
CA B:LEU138 4.1 18.8 1.0
N B:ALA148 4.2 17.7 1.0
C B:ASN137 4.2 17.7 1.0
N B:ALA139 4.4 21.2 1.0
CB B:LEU138 4.4 23.2 1.0
N B:PHE150 4.6 15.2 1.0
O B:ALA148 4.6 19.6 1.0
CB B:ASN137 4.6 18.0 1.0
CA B:PHE147 4.6 17.5 1.0
CD2 B:PHE210 4.6 18.5 1.0
CA B:ALA139 4.6 23.5 1.0
CB B:PHE147 4.7 20.2 1.0
CA B:ASN137 4.7 15.5 1.0
CG B:GLU175 4.7 27.8 1.0
CB B:PHE210 4.7 16.5 1.0
O B:ASN137 4.8 20.5 1.0
O B:HOH554 4.9 32.2 1.0
CA B:PHE150 4.9 13.7 1.0

Calcium binding site 5 out of 8 in 6a92

Go back to Calcium Binding Sites List in 6a92
Calcium binding site 5 out of 8 in the Crystal Structure of A Cyclase FILC1 From Fischerella Sp.


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 FILC1 From Fischerella Sp. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca301

b:16.0
occ:1.00
O C:ASN98 2.3 16.0 1.0
O C:GLY37 2.3 15.8 1.0
OD1 C:ASP216 2.4 16.0 1.0
O C:GLU95 2.4 18.4 1.0
OE2 C:GLU95 2.4 20.8 1.0
OE2 C:GLU39 2.4 16.5 1.0
OD2 C:ASP216 2.8 19.3 1.0
CG C:ASP216 2.9 16.0 1.0
C C:GLY37 3.4 17.6 1.0
C C:GLU95 3.4 18.6 1.0
C C:ASN98 3.5 14.8 1.0
CD C:GLU39 3.5 19.2 1.0
CD C:GLU95 3.5 22.6 1.0
CA C:GLY37 3.7 16.2 1.0
N C:ASN98 3.9 16.7 1.0
CB C:GLU95 4.0 22.2 1.0
CG C:GLU39 4.1 18.4 1.0
CA C:GLU95 4.1 18.0 1.0
CA C:ASN98 4.2 16.1 1.0
N C:GLY96 4.3 19.1 1.0
CG C:GLU95 4.3 25.3 1.0
CB C:ASP216 4.4 17.7 1.0
N C:GLU95 4.4 17.5 1.0
OE1 C:GLU95 4.4 26.9 1.0
CA C:GLY96 4.5 19.4 1.0
N C:ILE99 4.5 14.6 1.0
N C:PHE38 4.6 15.5 1.0
OE1 C:GLU39 4.6 18.6 1.0
CB C:ASN98 4.6 16.4 1.0
C C:GLY96 4.6 19.0 1.0
N C:ARG97 4.7 16.6 1.0
CA C:ILE99 4.8 14.9 1.0
CB C:ALA93 4.8 20.7 1.0
N C:ASN217 4.9 16.9 1.0
C C:ARG97 4.9 19.0 1.0
N C:GLU39 4.9 15.4 1.0
C C:PHE38 4.9 17.9 1.0

Calcium binding site 6 out of 8 in 6a92

Go back to Calcium Binding Sites List in 6a92
Calcium binding site 6 out of 8 in the Crystal Structure of A Cyclase FILC1 From Fischerella Sp.


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 FILC1 From Fischerella Sp. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca302

b:34.6
occ:1.00
O C:LEU138 2.2 27.3 1.0
O C:PHE147 2.3 22.1 1.0
O C:GLY149 2.3 22.9 1.0
OD1 C:ASN137 2.3 23.6 1.0
OE1 C:GLU175 2.4 43.3 1.0
O C:HOH454 2.8 31.5 1.0
CD C:GLU175 3.3 32.2 1.0
C C:GLY149 3.4 23.3 1.0
C C:LEU138 3.4 27.7 1.0
N C:GLY149 3.4 21.1 1.0
C C:PHE147 3.5 25.6 1.0
CG C:ASN137 3.5 19.4 1.0
OE2 C:GLU175 3.6 41.8 1.0
C C:ALA148 3.8 21.1 1.0
N C:LEU138 3.9 21.9 1.0
CA C:GLY149 4.0 23.5 1.0
CA C:ALA148 4.0 25.7 1.0
ND2 C:ASN137 4.1 19.9 1.0
CA C:LEU138 4.1 22.6 1.0
N C:ALA148 4.2 24.3 1.0
C C:ASN137 4.2 22.1 1.0
N C:ALA139 4.5 26.2 1.0
N C:PHE150 4.5 20.9 1.0
O C:ALA148 4.5 20.8 1.0
CB C:LEU138 4.5 26.2 1.0
CA C:PHE147 4.6 23.5 1.0
CB C:PHE147 4.6 23.3 1.0
CD2 C:PHE210 4.6 23.1 1.0
CB C:ASN137 4.6 18.7 1.0
CA C:ALA139 4.7 26.9 1.0
CA C:ASN137 4.7 19.6 1.0
O C:ASN137 4.7 24.7 1.0
CG C:GLU175 4.7 30.1 1.0
CB C:PHE210 4.8 23.2 1.0
CA C:PHE150 4.8 18.9 1.0
O C:HOH523 4.9 40.3 1.0
CB C:PHE150 5.0 18.3 1.0

Calcium binding site 7 out of 8 in 6a92

Go back to Calcium Binding Sites List in 6a92
Calcium binding site 7 out of 8 in the Crystal Structure of A Cyclase FILC1 From Fischerella Sp.


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 FILC1 From Fischerella Sp. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca301

b:16.2
occ:1.00
O D:ASN98 2.3 16.3 1.0
O D:GLU95 2.4 17.9 1.0
O D:GLY37 2.4 16.7 1.0
OD1 D:ASP216 2.4 17.1 1.0
OE2 D:GLU39 2.4 17.4 1.0
OE1 D:GLU95 2.4 21.9 1.0
OD2 D:ASP216 2.8 18.2 1.0
CG D:ASP216 2.9 16.0 1.0
C D:GLU95 3.3 17.3 1.0
C D:GLY37 3.4 15.7 1.0
C D:ASN98 3.5 17.1 1.0
CD D:GLU39 3.5 17.2 1.0
CD D:GLU95 3.6 26.0 1.0
CA D:GLY37 3.8 16.0 1.0
N D:ASN98 3.9 16.2 1.0
CB D:GLU95 4.0 24.5 1.0
CA D:GLU95 4.1 20.5 1.0
CG D:GLU39 4.1 20.7 1.0
CA D:ASN98 4.2 19.2 1.0
N D:GLY96 4.3 18.8 1.0
N D:GLU95 4.4 19.1 1.0
CA D:GLY96 4.4 19.6 1.0
CG D:GLU95 4.4 26.9 1.0
CB D:ASP216 4.4 15.8 1.0
OE2 D:GLU95 4.5 29.1 1.0
N D:ILE99 4.6 15.9 1.0
C D:GLY96 4.6 19.8 1.0
OE1 D:GLU39 4.6 21.6 1.0
N D:PHE38 4.6 14.7 1.0
N D:ARG97 4.6 18.7 1.0
CB D:ASN98 4.7 18.9 1.0
CA D:ILE99 4.8 15.3 1.0
CB D:ALA93 4.8 19.9 1.0
C D:ARG97 4.9 21.9 1.0
N D:ASN217 4.9 15.4 1.0
C D:PHE38 4.9 17.8 1.0
N D:GLU39 4.9 17.3 1.0

Calcium binding site 8 out of 8 in 6a92

Go back to Calcium Binding Sites List in 6a92
Calcium binding site 8 out of 8 in the Crystal Structure of A Cyclase FILC1 From Fischerella Sp.


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 FILC1 From Fischerella Sp. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca302

b:33.4
occ:1.00
O D:LEU138 2.2 27.3 1.0
O D:PHE147 2.3 21.7 1.0
OD1 D:ASN137 2.3 20.4 1.0
O D:GLY149 2.3 19.8 1.0
OE1 D:GLU175 2.5 35.5 1.0
O D:HOH471 2.8 33.3 1.0
CD D:GLU175 3.4 34.3 1.0
C D:LEU138 3.4 25.7 1.0
C D:GLY149 3.4 20.8 1.0
N D:GLY149 3.4 21.9 1.0
CG D:ASN137 3.5 16.0 1.0
C D:PHE147 3.5 23.8 1.0
OE2 D:GLU175 3.7 44.7 1.0
C D:ALA148 3.8 20.8 1.0
N D:LEU138 3.8 19.7 1.0
CA D:ALA148 4.0 24.9 1.0
CA D:GLY149 4.0 21.8 1.0
ND2 D:ASN137 4.1 20.2 1.0
CA D:LEU138 4.1 20.4 1.0
C D:ASN137 4.2 19.5 1.0
N D:ALA148 4.2 22.7 1.0
N D:ALA139 4.5 22.9 1.0
O D:ALA148 4.5 22.4 1.0
N D:PHE150 4.5 18.8 1.0
CB D:LEU138 4.5 25.7 1.0
O D:HOH401 4.6 36.7 1.0
CA D:PHE147 4.6 23.2 1.0
CB D:ASN137 4.6 17.6 1.0
CB D:PHE147 4.6 24.9 1.0
CA D:ALA139 4.6 24.9 1.0
CD2 D:PHE210 4.7 23.7 1.0
O D:ASN137 4.7 21.5 1.0
CA D:ASN137 4.7 16.2 1.0
CG D:GLU175 4.7 25.5 1.0
CB D:PHE210 4.8 21.4 1.0
CA D:PHE150 4.8 17.4 1.0
O D:HOH531 4.9 43.2 1.0
CB D:PHE150 5.0 18.8 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: Wed Jul 9 12:22:16 2025

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