Calcium in PDB 5zfj: Crystal Structure of A Cyclase Filc From Fischerella Sp. in Complex with 4-(1H-Indol-3-Yl)Butan-2-One

Protein crystallography data

The structure of Crystal Structure of A Cyclase Filc From Fischerella Sp. in Complex with 4-(1H-Indol-3-Yl)Butan-2-One, PDB code: 5zfj 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) 24.66 / 1.86
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 88.203, 255.055, 36.183, 90.00, 90.00, 90.00
R / Rfree (%) 16.9 / 20.1

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of A Cyclase Filc From Fischerella Sp. in Complex with 4-(1H-Indol-3-Yl)Butan-2-One (pdb code 5zfj). 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 Filc From Fischerella Sp. in Complex with 4-(1H-Indol-3-Yl)Butan-2-One, PDB code: 5zfj:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Calcium binding site 1 out of 8 in 5zfj

Go back to Calcium Binding Sites List in 5zfj
Calcium binding site 1 out of 8 in the Crystal Structure of A Cyclase Filc From Fischerella Sp. 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 Filc From Fischerella Sp. in Complex with 4-(1H-Indol-3-Yl)Butan-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca301

b:18.7
occ:1.00
 O A:ASN98 2.3 18.9 1.0
O A:GLU95 2.3 19.3 1.0
OE2 A:GLU95 2.4 25.9 1.0
OE2 A:GLU39 2.4 20.1 1.0
OD1 A:ASP216 2.4 17.3 1.0
O A:GLY37 2.4 18.2 1.0
OD2 A:ASP216 2.5 19.3 1.0
CG A:ASP216 2.8 20.8 1.0
C A:GLU95 3.3 23.8 1.0
C A:GLY37 3.4 18.3 1.0
CD A:GLU39 3.5 22.5 1.0
C A:ASN98 3.5 17.3 1.0
CD A:GLU95 3.5 26.7 1.0
CA A:GLY37 3.8 20.7 1.0
N A:ASN98 3.9 18.4 1.0
CG A:GLU39 4.0 20.2 1.0
CB A:GLU95 4.0 23.2 1.0
CA A:GLU95 4.1 21.4 1.0
CA A:ASN98 4.2 19.0 1.0
CB A:ASP216 4.3 19.1 1.0
N A:GLU95 4.3 22.5 1.0
N A:GLY96 4.3 19.6 1.0
CG A:GLU95 4.3 23.8 1.0
OE1 A:GLU95 4.5 27.7 1.0
OE1 A:GLU39 4.5 23.7 1.0
CA A:GLY96 4.5 21.3 1.0
N A:ILE99 4.6 17.6 1.0
N A:ARG97 4.6 20.7 1.0
CB A:ASN98 4.6 18.6 1.0
C A:GLY96 4.6 21.2 1.0
N A:PHE38 4.6 19.9 1.0
CB A:ALA93 4.7 21.6 1.0
CA A:ILE99 4.8 18.9 1.0
C A:ARG97 4.9 19.6 1.0
N A:ASN217 4.9 19.9 1.0
C A:PHE38 5.0 18.2 1.0

Calcium binding site 2 out of 8 in 5zfj

Go back to Calcium Binding Sites List in 5zfj
Calcium binding site 2 out of 8 in the Crystal Structure of A Cyclase Filc From Fischerella Sp. 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 Filc From Fischerella Sp. 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:30.6
occ:1.00
 O A:LEU138 2.3 26.6 1.0
OD1 A:ASN137 2.3 25.4 1.0
O A:PHE147 2.3 26.8 1.0
O A:GLY149 2.4 24.6 1.0
OE1 A:GLU175 2.4 37.2 1.0
O A:HOH461 2.4 40.8 1.0
OE2 A:GLU175 2.4 38.7 1.0
CD A:GLU175 2.8 35.3 1.0
C A:GLY149 3.5 25.0 1.0
CG A:ASN137 3.5 21.8 1.0
N A:GLY149 3.5 24.6 1.0
C A:LEU138 3.5 25.3 1.0
C A:PHE147 3.5 26.2 1.0
C A:ALA148 3.7 25.0 1.0
N A:LEU138 4.0 22.7 1.0
CA A:ALA148 4.0 25.1 1.0
ND2 A:ASN137 4.1 24.2 1.0
CA A:GLY149 4.1 24.2 1.0
N A:ALA148 4.2 26.3 1.0
C A:ASN137 4.2 24.0 1.0
CG A:GLU175 4.2 33.0 1.0
CA A:LEU138 4.3 25.4 1.0
O A:ALA148 4.4 23.7 1.0
N A:ALA139 4.5 23.3 1.0
N A:PHE150 4.5 22.3 1.0
CA A:PHE147 4.6 27.8 1.0
CB A:ASN137 4.7 20.5 1.0
CA A:ALA139 4.7 26.7 1.0
O A:ASN137 4.7 23.1 1.0
CA A:ASN137 4.7 20.1 1.0
CB A:PHE147 4.8 30.5 1.0
CA A:PHE150 4.8 21.1 1.0
CB A:PHE210 4.8 25.2 1.0
O A:HOH451 4.8 40.8 1.0
CB A:LEU138 4.9 30.8 1.0
CB A:PHE150 4.9 20.7 1.0
CD2 A:PHE210 4.9 25.6 1.0
CB A:GLU175 4.9 26.7 1.0
O A:HOH504 4.9 34.9 1.0

Calcium binding site 3 out of 8 in 5zfj

Go back to Calcium Binding Sites List in 5zfj
Calcium binding site 3 out of 8 in the Crystal Structure of A Cyclase Filc From Fischerella Sp. 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 Filc From Fischerella Sp. in Complex with 4-(1H-Indol-3-Yl)Butan-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca301

b:24.1
occ:1.00
 O B:GLU95 2.3 25.8 1.0
O B:ASN98 2.3 24.5 1.0
OD1 B:ASP216 2.4 22.0 1.0
O B:GLY37 2.4 25.6 1.0
OE2 B:GLU95 2.4 27.6 1.0
OE2 B:GLU39 2.4 27.8 1.0
OD2 B:ASP216 2.5 23.9 1.0
CG B:ASP216 2.7 22.7 1.0
C B:GLU95 3.3 26.9 1.0
C B:GLY37 3.4 23.1 1.0
C B:ASN98 3.5 29.1 1.0
CD B:GLU39 3.5 31.7 1.0
CD B:GLU95 3.5 33.5 1.0
CA B:GLY37 3.8 21.8 1.0
N B:ASN98 3.9 25.1 1.0
CB B:GLU95 4.0 28.9 1.0
CA B:GLU95 4.1 26.9 1.0
CG B:GLU39 4.2 31.5 1.0
CA B:ASN98 4.3 25.9 1.0
CB B:ASP216 4.3 22.6 1.0
N B:GLU95 4.3 27.0 1.0
N B:GLY96 4.3 26.0 1.0
CG B:GLU95 4.3 28.9 1.0
OE1 B:GLU95 4.5 30.7 1.0
CA B:GLY96 4.5 23.6 1.0
OE1 B:GLU39 4.6 29.9 1.0
N B:ARG97 4.6 25.3 1.0
N B:ILE99 4.6 26.6 1.0
C B:GLY96 4.6 23.4 1.0
N B:PHE38 4.6 22.2 1.0
CB B:ASN98 4.7 23.9 1.0
CB B:ALA93 4.8 24.0 1.0
C B:ARG97 4.8 26.5 1.0
N B:ASN217 4.8 23.3 1.0
CA B:ILE99 4.9 23.5 1.0

Calcium binding site 4 out of 8 in 5zfj

Go back to Calcium Binding Sites List in 5zfj
Calcium binding site 4 out of 8 in the Crystal Structure of A Cyclase Filc From Fischerella Sp. 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 Filc From Fischerella Sp. 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:30.9
occ:1.00
 O B:LEU138 2.3 30.3 1.0
OD1 B:ASN137 2.3 26.9 1.0
O B:PHE147 2.3 26.0 1.0
O B:GLY149 2.4 24.5 1.0
OE1 B:GLU175 2.4 38.2 1.0
O B:HOH487 2.4 38.2 1.0
OE2 B:GLU175 2.4 39.1 1.0
CD B:GLU175 2.8 36.3 1.0
CG B:ASN137 3.5 23.6 1.0
C B:GLY149 3.5 25.4 1.0
C B:LEU138 3.5 32.0 1.0
C B:PHE147 3.5 29.1 1.0
N B:GLY149 3.6 25.2 1.0
C B:ALA148 3.8 28.4 1.0
ND2 B:ASN137 4.0 23.6 1.0
N B:LEU138 4.1 27.0 1.0
CA B:ALA148 4.1 29.7 1.0
CA B:GLY149 4.2 26.8 1.0
C B:ASN137 4.3 27.5 1.0
CG B:GLU175 4.3 31.7 1.0
N B:ALA148 4.3 25.4 1.0
CA B:LEU138 4.4 29.6 1.0
N B:ALA139 4.5 30.4 1.0
O B:ALA148 4.5 25.7 1.0
N B:PHE150 4.6 22.4 1.0
CA B:ALA139 4.6 31.4 1.0
CA B:PHE147 4.6 29.4 1.0
O B:ASN137 4.6 27.8 1.0
CB B:PHE147 4.7 30.5 1.0
CB B:ASN137 4.7 21.9 1.0
CA B:ASN137 4.7 22.5 1.0
CA B:PHE150 4.8 21.6 1.0
CB B:PHE210 4.9 26.3 1.0
O B:HOH508 4.9 32.7 1.0
CB B:LEU138 4.9 38.1 1.0
CB B:PHE150 4.9 22.2 1.0
CD2 B:PHE210 5.0 29.6 1.0

Calcium binding site 5 out of 8 in 5zfj

Go back to Calcium Binding Sites List in 5zfj
Calcium binding site 5 out of 8 in the Crystal Structure of A Cyclase Filc From Fischerella Sp. 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 Filc From Fischerella Sp. in Complex with 4-(1H-Indol-3-Yl)Butan-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca301

b:24.5
occ:1.00
 O C:ASN98 2.3 24.9 1.0
O C:GLU95 2.3 25.7 1.0
OE2 C:GLU95 2.3 30.5 1.0
OD1 C:ASP216 2.4 22.8 1.0
O C:GLY37 2.4 24.1 1.0
OE2 C:GLU39 2.4 25.8 1.0
OD2 C:ASP216 2.6 29.5 1.0
CG C:ASP216 2.8 25.1 1.0
C C:GLU95 3.3 30.4 1.0
C C:GLY37 3.4 21.1 1.0
C C:ASN98 3.5 23.1 1.0
CD C:GLU95 3.5 30.2 1.0
CD C:GLU39 3.5 25.6 1.0
CA C:GLY37 3.8 22.3 1.0
N C:ASN98 3.9 24.3 1.0
CB C:GLU95 4.0 28.7 1.0
CG C:GLU39 4.1 26.1 1.0
CA C:GLU95 4.1 26.4 1.0
CA C:ASN98 4.2 24.2 1.0
N C:GLY96 4.3 24.7 1.0
CG C:GLU95 4.3 31.7 1.0
CB C:ASP216 4.3 25.3 1.0
N C:GLU95 4.4 27.8 1.0
OE1 C:GLU95 4.4 33.9 1.0
N C:ILE99 4.5 23.8 1.0
CA C:GLY96 4.6 24.9 1.0
OE1 C:GLU39 4.6 26.8 1.0
N C:PHE38 4.6 23.4 1.0
N C:ARG97 4.6 25.1 1.0
C C:GLY96 4.6 22.8 1.0
CB C:ASN98 4.7 24.1 1.0
CA C:ILE99 4.8 24.3 1.0
CB C:ALA93 4.8 32.0 1.0
N C:ASN217 4.9 25.8 1.0
C C:ARG97 4.9 25.6 1.0
N C:GLU39 4.9 22.9 1.0
C C:PHE38 5.0 23.1 1.0

Calcium binding site 6 out of 8 in 5zfj

Go back to Calcium Binding Sites List in 5zfj
Calcium binding site 6 out of 8 in the Crystal Structure of A Cyclase Filc From Fischerella Sp. 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 Filc From Fischerella Sp. 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:36.8
occ:1.00
 O C:LEU138 2.3 35.7 1.0
OD1 C:ASN137 2.3 29.3 1.0
O C:PHE147 2.3 32.0 1.0
O C:GLY149 2.3 27.4 1.0
OE1 C:GLU175 2.4 43.2 1.0
O C:HOH426 2.4 43.1 1.0
OE2 C:GLU175 2.5 47.6 1.0
CD C:GLU175 2.8 38.3 1.0
C C:GLY149 3.5 35.2 1.0
CG C:ASN137 3.5 26.2 1.0
C C:PHE147 3.5 33.7 1.0
C C:LEU138 3.5 38.7 1.0
N C:GLY149 3.6 32.3 1.0
C C:ALA148 3.9 33.2 1.0
CA C:ALA148 4.0 38.3 1.0
N C:LEU138 4.1 27.8 1.0
ND2 C:ASN137 4.1 24.3 1.0
CA C:GLY149 4.1 29.7 1.0
N C:ALA148 4.2 38.7 1.0
C C:ASN137 4.3 27.4 1.0
CG C:GLU175 4.3 37.8 1.0
CA C:LEU138 4.3 37.0 1.0
N C:PHE150 4.5 27.7 1.0
N C:ALA139 4.5 32.9 1.0
O C:ALA148 4.5 28.6 1.0
CA C:PHE147 4.6 35.8 1.0
CB C:ASN137 4.7 23.4 1.0
CB C:LEU138 4.7 42.8 1.0
O C:ASN137 4.7 31.6 1.0
CA C:PHE150 4.7 26.2 1.0
CB C:PHE147 4.7 34.6 1.0
CA C:ALA139 4.7 36.3 1.0
CA C:ASN137 4.7 22.8 1.0
CB C:PHE150 4.8 25.4 1.0
CB C:PHE210 4.8 30.8 1.0
CD2 C:PHE210 4.8 36.6 1.0
CB C:GLU175 5.0 31.1 1.0

Calcium binding site 7 out of 8 in 5zfj

Go back to Calcium Binding Sites List in 5zfj
Calcium binding site 7 out of 8 in the Crystal Structure of A Cyclase Filc From Fischerella Sp. 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 Filc From Fischerella Sp. in Complex with 4-(1H-Indol-3-Yl)Butan-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca301

b:23.8
occ:1.00
 O D:ASN98 2.3 24.7 1.0
O D:GLU95 2.3 26.5 1.0
OE1 D:GLU95 2.4 27.6 1.0
OD1 D:ASP216 2.4 22.1 1.0
OE2 D:GLU39 2.4 28.4 1.0
O D:GLY37 2.4 24.1 1.0
OD2 D:ASP216 2.6 23.3 1.0
CG D:ASP216 2.8 22.9 1.0
C D:GLU95 3.3 29.3 1.0
C D:GLY37 3.4 24.6 1.0
C D:ASN98 3.5 25.1 1.0
CD D:GLU39 3.5 27.0 1.0
CD D:GLU95 3.5 30.1 1.0
CA D:GLY37 3.8 23.8 1.0
N D:ASN98 3.9 26.9 1.0
CB D:GLU95 4.0 31.6 1.0
CA D:GLU95 4.1 27.6 1.0
CG D:GLU39 4.1 24.6 1.0
N D:GLY96 4.2 28.3 1.0
CA D:ASN98 4.2 24.5 1.0
N D:GLU95 4.3 25.9 1.0
CB D:ASP216 4.3 21.5 1.0
CG D:GLU95 4.4 32.1 1.0
OE2 D:GLU95 4.4 30.1 1.0
CA D:GLY96 4.4 29.0 1.0
OE1 D:GLU39 4.6 31.0 1.0
N D:ILE99 4.6 22.4 1.0
C D:GLY96 4.6 25.6 1.0
N D:PHE38 4.6 25.0 1.0
N D:ARG97 4.7 25.8 1.0
CB D:ALA93 4.7 29.6 1.0
CB D:ASN98 4.7 24.7 1.0
CA D:ILE99 4.9 24.5 1.0
C D:ARG97 4.9 28.0 1.0
N D:ASN217 4.9 23.3 1.0
C D:PHE38 5.0 26.0 1.0
N D:GLU39 5.0 25.6 1.0

Calcium binding site 8 out of 8 in 5zfj

Go back to Calcium Binding Sites List in 5zfj
Calcium binding site 8 out of 8 in the Crystal Structure of A Cyclase Filc From Fischerella Sp. 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 Filc From Fischerella Sp. in Complex with 4-(1H-Indol-3-Yl)Butan-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca302

b:36.0
occ:1.00
 O D:LEU138 2.3 34.5 1.0
O D:PHE147 2.3 28.6 1.0
OD1 D:ASN137 2.3 26.1 1.0
O D:GLY149 2.4 25.6 1.0
OE1 D:GLU175 2.4 40.4 1.0
O D:HOH423 2.4 38.1 1.0
CD D:GLU175 3.2 39.7 1.0
OE2 D:GLU175 3.3 45.0 1.0
C D:GLY149 3.5 28.2 1.0
CG D:ASN137 3.5 26.2 1.0
C D:LEU138 3.5 33.8 1.0
C D:PHE147 3.5 30.1 1.0
N D:GLY149 3.6 28.2 1.0
C D:ALA148 3.8 30.7 1.0
N D:LEU138 3.9 25.1 1.0
CA D:ALA148 4.1 31.0 1.0
ND2 D:ASN137 4.1 22.9 1.0
CA D:GLY149 4.2 26.8 1.0
C D:ASN137 4.2 26.0 1.0
CA D:LEU138 4.2 31.9 1.0
N D:ALA148 4.3 28.1 1.0
O D:ALA148 4.5 27.1 1.0
N D:PHE150 4.5 25.6 1.0
N D:ALA139 4.5 29.7 1.0
CB D:LEU138 4.6 36.4 1.0
O D:ASN137 4.6 24.7 1.0
CA D:PHE147 4.6 31.5 1.0
CG D:GLU175 4.6 37.3 1.0
CB D:PHE147 4.6 34.7 1.0
CA D:ALA139 4.7 33.8 1.0
CB D:ASN137 4.7 21.5 1.0
CA D:PHE150 4.7 25.0 1.0
CA D:ASN137 4.7 21.5 1.0
CD2 D:PHE210 4.9 32.0 1.0
CB D:PHE150 4.9 23.5 1.0
CB D:PHE210 4.9 28.2 1.0
O D:HOH535 4.9 45.6 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: Sat Dec 12 05:55:55 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy