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Calcium in PDB 2bw7: A Novel Mechanism For Adenylyl Cyclase Inhibition From the Crystal Structure of Its Complex with Catechol Estrogen

Enzymatic activity of A Novel Mechanism For Adenylyl Cyclase Inhibition From the Crystal Structure of Its Complex with Catechol Estrogen

All present enzymatic activity of A Novel Mechanism For Adenylyl Cyclase Inhibition From the Crystal Structure of Its Complex with Catechol Estrogen:
4.6.1.1;

Protein crystallography data

The structure of A Novel Mechanism For Adenylyl Cyclase Inhibition From the Crystal Structure of Its Complex with Catechol Estrogen, PDB code: 2bw7 was solved by C.Steegborn, T.N.Litvin, K.C.Hess, A.B.Capper, R.Taussig, J.Buck, L.R.Levin, H.Wu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 15.0 / 2.3
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 53.400, 70.200, 106.700, 90.00, 96.00, 90.00
R / Rfree (%) 20.7 / 25.7

Other elements in 2bw7:

The structure of A Novel Mechanism For Adenylyl Cyclase Inhibition From the Crystal Structure of Its Complex with Catechol Estrogen also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the A Novel Mechanism For Adenylyl Cyclase Inhibition From the Crystal Structure of Its Complex with Catechol Estrogen (pdb code 2bw7). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the A Novel Mechanism For Adenylyl Cyclase Inhibition From the Crystal Structure of Its Complex with Catechol Estrogen, PDB code: 2bw7:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in 2bw7

Go back to Calcium Binding Sites List in 2bw7
Calcium binding site 1 out of 4 in the A Novel Mechanism For Adenylyl Cyclase Inhibition From the Crystal Structure of Its Complex with Catechol Estrogen


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of A Novel Mechanism For Adenylyl Cyclase Inhibition From the Crystal Structure of Its Complex with Catechol Estrogen within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca2202

b:31.2
occ:1.00
 O2A A:APC2200 2.1 35.5 1.0
OD1 A:ASP1017 2.3 17.8 1.0
OD2 A:ASP1061 2.3 27.3 1.0
O A:ILE1018 2.4 14.9 1.0
O2B A:APC2200 2.5 22.9 1.0
OD1 A:ASP1061 3.0 27.8 1.0
CG A:ASP1061 3.0 24.1 1.0
CG A:ASP1017 3.1 15.6 1.0
OD2 A:ASP1017 3.3 18.5 1.0
PA A:APC2200 3.3 33.9 1.0
C A:ILE1018 3.5 15.7 1.0
PB A:APC2200 3.6 23.0 1.0
C5' A:APC2200 3.6 53.8 1.0
MG A:MG2201 3.7 6.5 1.0
N A:ILE1018 3.8 17.1 1.0
O5' A:APC2200 3.9 42.8 1.0
C3A A:APC2200 4.0 30.9 1.0
O1B A:APC2200 4.0 24.7 1.0
CA A:ILE1018 4.1 16.2 1.0
O3 A:ECS2203 4.2 31.2 1.0
C A:ASP1017 4.3 17.8 1.0
CB A:PHE1021 4.3 28.6 1.0
CB A:ILE1018 4.4 16.2 1.0
N A:PHE1021 4.4 25.6 1.0
CB A:ASP1017 4.4 16.8 1.0
CB A:ASP1061 4.5 22.0 1.0
O B:HOH2036 4.5 16.2 1.0
O A:HOH2017 4.6 24.2 1.0
O1A A:APC2200 4.6 36.8 1.0
N A:VAL1019 4.6 16.6 1.0
N A:GLY1020 4.6 18.8 1.0
CA A:ASP1017 4.7 16.4 1.0
C4' A:APC2200 4.7 59.8 1.0
O A:ASP1017 4.8 18.6 1.0
O1G A:APC2200 4.9 23.8 1.0
CA A:VAL1019 4.9 16.4 1.0
NH1 A:ARG1117 5.0 22.0 1.0

Calcium binding site 2 out of 4 in 2bw7

Go back to Calcium Binding Sites List in 2bw7
Calcium binding site 2 out of 4 in the A Novel Mechanism For Adenylyl Cyclase Inhibition From the Crystal Structure of Its Complex with Catechol Estrogen


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of A Novel Mechanism For Adenylyl Cyclase Inhibition From the Crystal Structure of Its Complex with Catechol Estrogen within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca2202

b:36.6
occ:1.00
 OD2 B:ASP1061 2.3 24.6 1.0
OD1 B:ASP1017 2.4 21.8 1.0
O2A B:APC2200 2.4 35.3 1.0
O B:ILE1018 2.5 27.7 1.0
O2B B:APC2200 2.6 31.1 1.0
OD1 B:ASP1061 2.8 22.0 1.0
CG B:ASP1061 2.9 23.1 1.0
CG B:ASP1017 3.0 20.5 1.0
OD2 B:ASP1017 3.1 19.1 1.0
PA B:APC2200 3.4 35.4 1.0
MG B:MG2201 3.4 13.1 1.0
C5' B:APC2200 3.6 58.1 1.0
PB B:APC2200 3.6 30.3 1.0
C B:ILE1018 3.6 27.0 1.0
C3A B:APC2200 3.7 36.2 1.0
O5' B:APC2200 3.8 47.9 1.0
N B:ILE1018 4.0 23.6 1.0
O3 B:ECS2203 4.0 35.2 1.0
O1B B:APC2200 4.1 29.0 1.0
CA B:ILE1018 4.3 25.8 1.0
CB B:ASP1061 4.4 21.7 1.0
CB B:ASP1017 4.4 21.1 1.0
C B:ASP1017 4.5 24.5 1.0
CB B:PHE1021 4.6 38.0 1.0
CB B:ILE1018 4.6 24.2 1.0
N B:VAL1019 4.7 27.6 1.0
O A:HOH2047 4.7 14.9 1.0
O1G B:APC2200 4.8 34.4 1.0
N B:PHE1021 4.8 37.5 1.0
O1A B:APC2200 4.8 39.9 1.0
NH1 B:ARG1117 4.8 28.8 1.0
CA B:ASP1017 4.9 23.4 1.0
N B:GLY1020 4.9 29.6 1.0
CA B:VAL1019 4.9 28.6 1.0

Calcium binding site 3 out of 4 in 2bw7

Go back to Calcium Binding Sites List in 2bw7
Calcium binding site 3 out of 4 in the A Novel Mechanism For Adenylyl Cyclase Inhibition From the Crystal Structure of Its Complex with Catechol Estrogen


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of A Novel Mechanism For Adenylyl Cyclase Inhibition From the Crystal Structure of Its Complex with Catechol Estrogen within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca2202

b:23.6
occ:1.00
 O2B C:APC2200 2.2 40.0 1.0
OD1 C:ASP1017 2.4 35.3 1.0
OD2 C:ASP1061 2.4 34.7 1.0
O C:ILE1018 2.5 25.8 1.0
O1A C:APC2200 2.7 44.4 1.0
O1G C:APC2200 2.7 30.8 1.0
OD1 C:ASP1061 3.0 37.0 1.0
CG C:ASP1061 3.1 33.4 1.0
CG C:ASP1017 3.1 30.0 1.0
OD2 C:ASP1017 3.3 31.9 1.0
PB C:APC2200 3.3 37.3 1.0
PA C:APC2200 3.5 45.8 1.0
C C:ILE1018 3.7 26.6 1.0
C3A C:APC2200 3.7 43.1 1.0
O2A C:APC2200 3.9 47.0 1.0
PG C:APC2200 3.9 33.8 1.0
O3B C:APC2200 4.0 37.5 1.0
MG C:MG2201 4.0 14.4 1.0
N C:ILE1018 4.0 25.3 1.0
O C:HOH2030 4.1 23.8 1.0
CA C:ILE1018 4.4 25.9 1.0
CB C:PHE1021 4.5 32.9 1.0
C C:ASP1017 4.5 27.8 1.0
CB C:ASP1017 4.5 28.4 1.0
CB C:ASP1061 4.6 30.3 1.0
O1B C:APC2200 4.6 39.8 1.0
N C:PHE1021 4.6 33.6 1.0
O2G C:APC2200 4.7 33.4 1.0
N C:VAL1019 4.7 27.2 1.0
CB C:ILE1018 4.7 26.2 1.0
CA C:ASP1017 4.8 27.6 1.0
N C:GLY1020 4.8 31.3 1.0
CA C:VAL1019 4.9 29.1 1.0
O5' C:APC2200 5.0 45.6 1.0
O C:ASP1061 5.0 27.9 1.0

Calcium binding site 4 out of 4 in 2bw7

Go back to Calcium Binding Sites List in 2bw7
Calcium binding site 4 out of 4 in the A Novel Mechanism For Adenylyl Cyclase Inhibition From the Crystal Structure of Its Complex with Catechol Estrogen


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of A Novel Mechanism For Adenylyl Cyclase Inhibition From the Crystal Structure of Its Complex with Catechol Estrogen within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca2202

b:32.1
occ:1.00
 OD1 D:ASP1017 2.3 32.6 1.0
O D:ILE1018 2.3 29.9 1.0
O2B D:APC2200 2.3 40.7 1.0
OD2 D:ASP1061 2.5 35.6 1.0
O1A D:APC2200 2.9 42.1 1.0
O3G D:APC2200 2.9 42.4 1.0
OD1 D:ASP1061 3.0 34.3 1.0
CG D:ASP1017 3.1 29.5 1.0
CG D:ASP1061 3.1 31.1 1.0
OD2 D:ASP1017 3.3 29.5 1.0
C D:ILE1018 3.4 32.2 1.0
PB D:APC2200 3.5 39.0 1.0
PG D:APC2200 3.7 41.9 1.0
PA D:APC2200 3.8 43.5 1.0
O1G D:APC2200 3.9 41.9 1.0
N D:ILE1018 3.9 29.6 1.0
MG D:MG2201 4.0 22.6 1.0
O D:HOH2012 4.0 23.2 1.0
O3B D:APC2200 4.0 40.5 1.0
C3A D:APC2200 4.1 41.7 1.0
O2A D:APC2200 4.1 41.6 1.0
CA D:ILE1018 4.1 30.7 1.0
C D:ASP1017 4.2 29.2 1.0
CB D:ASP1017 4.4 28.6 1.0
CB D:PHE1021 4.4 50.1 1.0
CB D:ILE1018 4.5 30.3 1.0
N D:VAL1019 4.5 34.5 1.0
CB D:ASP1061 4.6 30.5 1.0
N D:PHE1021 4.6 48.4 1.0
CA D:ASP1017 4.7 28.0 1.0
O D:ASP1017 4.7 27.0 1.0
CA D:VAL1019 4.7 37.9 1.0
O1B D:APC2200 4.8 41.5 1.0
N D:GLY1020 4.8 42.5 1.0
C D:VAL1019 5.0 39.6 1.0

Reference:

C.Steegborn, T.N.Litvin, K.C.Hess, A.B.Capper, R.Taussig, J.Buck, L.R.Levin, H.Wu. A Novel Mechanism For Adenylyl Cyclase Inhibition From the Crystal Structure of Its Complex with Catechol Estrogen J.Biol.Chem. V. 280 31754 2005.
ISSN: ISSN 0021-9258
PubMed: 16002394
DOI: 10.1074/JBC.M507144200
Page generated: Fri Jul 12 09:14:47 2024

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