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Calcium in PDB 3r33: Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation

Enzymatic activity of Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation

All present enzymatic activity of Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation:
1.5.1.3;

Protein crystallography data

The structure of Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation, PDB code: 3r33 was solved by E.J.Collins, A.L.Lee, M.J.Carroll, R.V.Mauldin, A.V.Gromova, S.F.Singleton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 15.32 / 2.09
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 34.130, 45.110, 97.720, 90.00, 90.00, 90.00
R / Rfree (%) 18.1 / 24.5

Other elements in 3r33:

The structure of Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation also contains other interesting chemical elements:

Chlorine (Cl) 3 atoms

Calcium Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 17;

Binding sites:

The binding sites of Calcium atom in the Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation (pdb code 3r33). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 17 binding sites of Calcium where determined in the Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation, PDB code: 3r33:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Calcium binding site 1 out of 17 in 3r33

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Calcium binding site 1 out of 17 in the Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca160

b:44.4
occ:1.00
 OD1 A:ASP116 2.6 4.6 1.0
O A:HOH307 2.6 15.9 1.0
CG A:ASP116 3.4 6.5 1.0
CB A:ASP116 3.5 4.7 1.0
CA A:ASP116 3.6 4.5 1.0
CG2 A:VAL10 3.7 11.9 1.0
C A:ASP116 4.3 7.3 1.0
OD2 A:ASP116 4.5 6.6 1.0
O A:HOH215 4.5 8.5 1.0
CL A:CL177 4.5 27.3 1.0
N A:ASP116 4.7 4.5 1.0
N A:ALA117 4.7 5.4 1.0
O A:ILE115 4.8 4.6 1.0
OE2 A:GLU118 4.8 22.2 1.0

Calcium binding site 2 out of 17 in 3r33

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Calcium binding site 2 out of 17 in the Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca163

b:37.8
occ:1.00
 O2X A:NDP1160 2.7 7.2 1.0
CG A:GLN65 3.5 21.0 1.0
NE A:ARG44 3.6 12.4 1.0
P2B A:NDP1160 3.6 9.5 1.0
O3X A:NDP1160 3.8 7.4 1.0
CB A:GLN65 3.8 9.3 1.0
CZ A:ARG44 4.0 27.0 1.0
NH2 A:ARG44 4.1 17.1 1.0
OG A:SER63 4.2 15.3 1.0
CD A:ARG44 4.2 6.9 1.0
O1X A:NDP1160 4.3 5.0 1.0
OG A:SER64 4.7 18.7 1.0
N A:GLN65 4.8 7.5 1.0
O A:HOH275 4.9 12.8 1.0
CD A:GLN65 4.9 35.6 1.0
O2B A:NDP1160 5.0 6.1 1.0
CA A:GLN65 5.0 8.0 1.0

Calcium binding site 3 out of 17 in 3r33

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Calcium binding site 3 out of 17 in the Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca164

b:51.9
occ:1.00
 O A:HOH305 3.0 14.2 1.0
CD A:PRO53 3.4 9.8 1.0
NH2 A:ARG52 3.6 27.6 0.7
CG A:PRO53 3.6 14.0 1.0
CZ A:ARG52 3.6 35.4 0.7
NH1 A:ARG52 3.8 9.0 0.7
NH1 A:ARG71 3.9 8.8 1.0
CD A:ARG71 4.1 13.9 1.0
NE A:ARG52 4.1 24.0 0.7
CB A:PRO53 4.3 9.5 1.0
CG A:ARG52 4.3 26.9 0.7
NH1 A:ARG52 4.3 9.2 0.3
CG A:ARG52 4.4 22.9 0.3
N A:PRO53 4.5 8.7 1.0
CZ A:ARG71 4.6 10.2 1.0
NE A:ARG71 4.7 5.7 1.0
O A:PRO53 4.7 9.8 1.0
CD A:ARG52 4.9 26.7 0.7
CB A:ARG71 4.9 5.2 1.0
CZ A:ARG52 4.9 33.5 0.3
CG A:ARG71 4.9 10.7 1.0

Calcium binding site 4 out of 17 in 3r33

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Calcium binding site 4 out of 17 in the Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca165

b:59.7
occ:1.00
 CE A:MET20 2.8 14.2 1.0
OG A:SER49 3.1 21.5 0.5
O2D A:NDP1160 3.1 14.6 1.0
C2D A:NDP1160 3.6 18.5 1.0
CB A:SER49 3.6 13.0 0.5
CB A:SER49 3.6 12.9 0.5
O A:ASN18 4.0 15.2 1.0
OG A:SER49 4.0 21.2 0.5
SD A:MET20 4.3 16.1 1.0
C6N A:NDP1160 4.3 3.0 1.0
CG A:MET20 4.5 11.9 1.0
N1N A:NDP1160 4.5 5.3 1.0
C1D A:NDP1160 4.6 10.2 1.0
C A:ASN18 4.7 15.8 1.0
CG2 A:THR46 4.7 3.0 1.0
C3D A:NDP1160 4.8 9.9 1.0
C5N A:NDP1160 4.8 4.5 1.0
CA A:ALA19 4.8 11.9 1.0
C13 A:6ME161 5.0 9.6 1.0
CA A:CA171 5.0 50.7 1.0
N A:MET20 5.0 8.3 1.0

Calcium binding site 5 out of 17 in 3r33

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Calcium binding site 5 out of 17 in the Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca166

b:53.3
occ:1.00
 OE1 A:GLU134 2.5 17.7 1.0
O A:HOH247 2.6 3.0 1.0
CB A:GLU134 3.4 7.2 1.0
CD A:GLU134 3.5 29.4 1.0
O A:GLU157 3.6 5.8 1.0
O A:HOH306 3.7 26.3 1.0
CA A:ARG159 4.0 6.3 1.0
CG A:GLU134 4.0 14.8 1.0
CB A:GLU157 4.1 5.5 0.3
CG A:ARG159 4.1 7.1 1.0
O A:ARG158 4.2 8.9 1.0
CB A:GLU157 4.3 5.2 0.7
N A:ARG159 4.3 5.8 1.0
C A:GLU157 4.3 6.8 1.0
C A:ARG158 4.4 8.1 1.0
OE2 A:GLU134 4.5 16.7 1.0
O A:HOH321 4.5 31.7 1.0
CA A:GLU134 4.6 6.0 1.0
CB A:ARG159 4.6 5.7 1.0
N A:GLU134 4.7 5.7 1.0
CA A:GLU157 4.8 4.9 0.3
CA A:GLU157 4.8 4.9 0.7
OE1 A:GLU157 4.9 7.6 0.7
CG1 A:VAL136 4.9 13.5 1.0
C A:ARG159 5.0 8.1 1.0
O A:ARG159 5.0 10.8 1.0

Calcium binding site 6 out of 17 in 3r33

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Calcium binding site 6 out of 17 in the Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca167

b:48.4
occ:1.00
 O A:HOH326 2.1 38.8 1.0
OE1 A:GLU17 3.9 26.6 1.0
O A:HOH347 4.6 18.7 1.0
CD A:GLU17 4.7 36.4 1.0
OE2 A:GLU17 4.7 25.6 1.0
O A:HOH350 4.8 27.3 1.0

Calcium binding site 7 out of 17 in 3r33

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Calcium binding site 7 out of 17 in the Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 7 of Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca168

b:6.2
occ:1.00
 O A:ASP116 2.3 6.1 1.0
CL A:CL162 2.3 26.2 1.0
CL A:CL177 2.4 27.3 1.0
ND1 A:HIS149 2.7 9.7 1.0
C A:ASP116 3.4 7.3 1.0
CE1 A:HIS149 3.6 9.7 1.0
CG A:HIS149 3.8 8.9 1.0
CB A:HIS149 4.1 7.0 1.0
CA A:ALA117 4.1 5.0 1.0
N A:ALA117 4.2 5.4 1.0
CA A:HIS149 4.4 7.3 1.0
CB A:ASP116 4.5 4.7 1.0
O A:SER148 4.5 15.7 1.0
O A:HOH181 4.5 8.8 1.0
CA A:ASP116 4.5 4.5 1.0
O A:HOH307 4.8 15.9 1.0
NE2 A:HIS149 4.8 9.4 1.0
CD2 A:HIS149 4.9 9.1 1.0
CB A:ALA117 5.0 5.0 1.0

Calcium binding site 8 out of 17 in 3r33

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Calcium binding site 8 out of 17 in the Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 8 of Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca169

b:29.1
occ:1.00
 O A:ILE82 2.5 8.4 1.0
O A:GLY86 2.6 10.2 1.0
C A:ILE82 3.5 8.9 1.0
C A:GLY86 3.6 14.2 1.0
N A:GLY86 3.6 8.6 1.0
CG2 A:ILE82 3.7 7.0 1.0
CD1 A:ILE91 3.7 4.3 1.0
CB A:CYS85 3.9 8.3 1.0
CA A:GLY86 4.0 9.3 1.0
C A:CYS85 4.2 11.8 1.0
N A:ALA83 4.3 6.5 1.0
CA A:ILE82 4.4 4.7 1.0
CA A:ALA83 4.4 5.8 1.0
CA A:CYS85 4.4 8.7 1.0
O A:ALA83 4.5 7.3 1.0
N A:CYS85 4.6 9.2 1.0
C A:ALA83 4.6 8.6 1.0
CB A:ILE82 4.7 6.5 1.0
N A:ASP87 4.7 12.3 1.0
CG1 A:ILE91 4.9 5.3 1.0
O A:CYS85 5.0 12.1 1.0

Calcium binding site 9 out of 17 in 3r33

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Calcium binding site 9 out of 17 in the Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 9 of Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca170

b:43.3
occ:1.00
 OE1 A:GLU101 2.3 14.8 1.0
O A:HOH258 2.8 7.7 1.0
O A:HOH225 3.0 15.4 1.0
CB A:GLU101 3.2 5.8 1.0
CD A:GLU101 3.4 25.9 1.0
CG A:GLU101 3.9 15.4 1.0
CG A:GLN102 4.5 12.4 1.0
CA A:GLU101 4.5 4.4 1.0
OE2 A:GLU101 4.5 6.4 1.0
C A:GLU101 4.5 7.8 1.0
N A:GLN102 4.5 5.7 1.0
O A:ARG98 4.6 3.9 1.0

Calcium binding site 10 out of 17 in 3r33

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Calcium binding site 10 out of 17 in the Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 10 of Evidence For Dynamic Motion in Proteins As A Mechanism For Ligand Dissociation within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca171

b:50.7
occ:1.00
 N A:MET20 3.1 8.3 1.0
CA A:ALA19 3.6 11.9 1.0
CB A:ALA19 3.6 12.9 1.0
O A:MET20 3.6 11.9 1.0
C A:ALA19 3.8 12.2 1.0
CA A:MET20 4.0 7.6 1.0
CB A:MET20 4.2 8.3 1.0
C A:MET20 4.2 12.9 1.0
O A:HOH237 4.4 11.0 1.0
CG A:MET20 4.9 11.9 1.0
N A:ALA19 4.9 13.8 1.0
O A:ASN18 5.0 15.2 1.0
CA A:CA165 5.0 59.7 1.0

Reference:

M.J.Carroll, R.V.Mauldin, A.V.Gromova, S.F.Singleton, E.J.Collins, A.L.Lee. Evidence For Dynamics in Proteins As A Mechanism For Ligand Dissociation. Nat.Chem.Biol. V. 8 246 2012.
ISSN: ISSN 1552-4450
PubMed: 22246400
DOI: 10.1038/NCHEMBIO.769
Page generated: Sat Jul 13 17:44:56 2024

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