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Calcium in PDB 1g05: Heterocycle-Based Mmp Inhibitor with P2'Substituents

Enzymatic activity of Heterocycle-Based Mmp Inhibitor with P2'Substituents

All present enzymatic activity of Heterocycle-Based Mmp Inhibitor with P2'Substituents:
3.4.24.17;

Protein crystallography data

The structure of Heterocycle-Based Mmp Inhibitor with P2'Substituents, PDB code: 1g05 was solved by S.Pikul, K.M.Dunham, N.G.Almstead, B.De, M.G.Natchus, Y.O.Taiwo, L.E.Williams, B.A.Hynd, L.C.Hsieh, M.J.Janusz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.45
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 37.850, 78.220, 104.740, 90.00, 90.00, 90.00
R / Rfree (%) 24.3 / 29.3

Other elements in 1g05:

The structure of Heterocycle-Based Mmp Inhibitor with P2'Substituents also contains other interesting chemical elements:

Zinc (Zn) 4 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Heterocycle-Based Mmp Inhibitor with P2'Substituents (pdb code 1g05). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 6 binding sites of Calcium where determined in the Heterocycle-Based Mmp Inhibitor with P2'Substituents, PDB code: 1g05:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6;

Calcium binding site 1 out of 6 in 1g05

Go back to Calcium Binding Sites List in 1g05
Calcium binding site 1 out of 6 in the Heterocycle-Based Mmp Inhibitor with P2'Substituents


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Heterocycle-Based Mmp Inhibitor with P2'Substituents within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca303

b:30.5
occ:1.00
OE2 A:GLU184 2.2 26.8 1.0
O A:GLY159 2.3 33.2 1.0
O A:VAL163 2.3 30.2 1.0
OD2 A:ASP181 2.3 27.2 1.0
O A:GLY161 2.4 29.1 1.0
OD1 A:ASP158 2.4 29.9 1.0
CG A:ASP181 3.4 28.3 1.0
CD A:GLU184 3.4 27.1 1.0
C A:GLY159 3.5 32.5 1.0
C A:VAL163 3.5 30.6 1.0
C A:GLY161 3.5 28.8 1.0
CG A:ASP158 3.6 30.6 1.0
N A:GLY161 3.8 29.5 1.0
N A:VAL163 4.0 30.2 1.0
C A:PRO160 4.0 30.7 1.0
OE1 A:GLU184 4.0 26.1 1.0
CB A:ASP181 4.1 27.9 1.0
N A:GLY159 4.1 32.4 1.0
OD2 A:ASP158 4.1 31.6 1.0
CA A:GLY161 4.2 28.4 1.0
OD1 A:ASP181 4.2 28.4 1.0
C A:ASP158 4.3 31.9 1.0
CA A:VAL163 4.3 29.8 1.0
N A:PRO160 4.4 32.5 1.0
CA A:PRO160 4.4 31.4 1.0
CA A:GLY159 4.4 31.9 1.0
N A:ASP158 4.4 30.8 1.0
C A:ASN162 4.4 30.9 1.0
N A:LEU164 4.5 30.3 1.0
CG A:GLU184 4.5 27.4 1.0
O A:PRO160 4.5 30.2 1.0
N A:ASN162 4.6 29.4 1.0
CA A:LEU164 4.6 28.8 1.0
O A:ASP158 4.7 31.1 1.0
CA A:ASP158 4.7 30.9 1.0
CB A:VAL163 4.7 28.9 1.0
CB A:ASP158 4.8 30.3 1.0
CA A:ASN162 4.9 30.8 1.0

Calcium binding site 2 out of 6 in 1g05

Go back to Calcium Binding Sites List in 1g05
Calcium binding site 2 out of 6 in the Heterocycle-Based Mmp Inhibitor with P2'Substituents


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Heterocycle-Based Mmp Inhibitor with P2'Substituents within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca304

b:28.9
occ:1.00
O A:HOH11 2.3 30.5 1.0
OD2 A:ASP107 2.4 33.1 1.0
O A:ASP182 2.4 30.9 1.0
O A:GLU184 2.5 30.7 1.0
OD1 A:ASP107 2.6 31.2 1.0
OD1 A:ASP182 2.7 24.9 1.0
CG A:ASP107 2.9 31.9 1.0
C A:ASP182 3.4 30.3 1.0
CG A:ASP182 3.7 28.7 1.0
C A:GLU184 3.7 30.4 1.0
CA A:ASP182 3.9 29.7 1.0
OG1 A:THR105 4.1 23.2 1.0
CB A:ASP182 4.1 29.3 1.0
CA A:GLN185 4.3 31.3 1.0
CB A:ASP107 4.4 30.9 1.0
N A:GLU184 4.4 30.8 1.0
N A:GLN185 4.4 30.9 1.0
CD1 A:TRP186 4.5 30.5 1.0
N A:ASP183 4.5 30.6 1.0
OD2 A:ASP182 4.6 31.3 1.0
C A:ASP183 4.6 31.1 1.0
OE1 A:GLN185 4.7 33.6 1.0
CA A:ASP183 4.7 31.0 1.0
CA A:GLU184 4.8 29.9 1.0
N A:TRP186 4.9 31.5 1.0

Calcium binding site 3 out of 6 in 1g05

Go back to Calcium Binding Sites List in 1g05
Calcium binding site 3 out of 6 in the Heterocycle-Based Mmp Inhibitor with P2'Substituents


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Heterocycle-Based Mmp Inhibitor with P2'Substituents within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca305

b:31.1
occ:1.00
O A:GLY173 2.2 30.4 1.0
OD1 A:ASP177 2.3 28.8 1.0
O A:ASN175 2.3 34.7 1.0
O A:ASP141 2.5 29.2 1.0
O A:HOH31 2.5 22.4 1.0
CG A:ASP177 3.3 29.3 1.0
C A:GLY173 3.4 32.1 1.0
C A:ASN175 3.5 34.2 1.0
C A:ASP141 3.6 30.5 1.0
OD2 A:ASP177 3.7 28.7 1.0
C A:ILE174 3.9 33.2 1.0
O A:ILE174 4.0 31.9 1.0
N A:ASP177 4.0 30.8 1.0
N A:ASN175 4.0 33.8 1.0
O A:ALA140 4.1 33.9 1.0
N A:ILE174 4.3 33.6 1.0
CA A:ILE174 4.3 34.0 1.0
CA A:GLY173 4.3 32.2 1.0
C A:GLY176 4.3 31.7 1.0
N A:GLY173 4.4 32.8 1.0
N A:GLY176 4.4 33.9 1.0
CA A:ASN175 4.4 34.4 1.0
CA A:GLY176 4.4 32.9 1.0
CA A:ASP141 4.4 31.7 1.0
CB A:ASP177 4.4 29.0 1.0
O A:GLY171 4.4 29.5 1.0
CA A:ASP177 4.6 29.3 1.0
N A:ILE142 4.6 30.3 1.0
C A:PRO172 4.7 32.7 1.0
N A:MET143 4.7 28.7 1.0
CA A:ILE142 4.8 30.6 1.0
CG A:MET143 4.9 27.4 1.0
O A:PRO172 4.9 32.9 1.0

Calcium binding site 4 out of 6 in 1g05

Go back to Calcium Binding Sites List in 1g05
Calcium binding site 4 out of 6 in the Heterocycle-Based Mmp Inhibitor with P2'Substituents


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Heterocycle-Based Mmp Inhibitor with P2'Substituents within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca803

b:34.1
occ:1.00
OE2 B:GLU684 2.1 35.4 1.0
OD2 B:ASP681 2.2 32.6 1.0
O B:VAL663 2.3 34.0 1.0
O B:GLY659 2.3 37.2 1.0
O B:GLY661 2.4 36.9 1.0
OD1 B:ASP658 2.4 37.4 1.0
CG B:ASP681 3.3 31.8 1.0
CD B:GLU684 3.4 35.2 1.0
C B:VAL663 3.4 34.3 1.0
C B:GLY659 3.5 37.1 1.0
C B:GLY661 3.6 37.1 1.0
CG B:ASP658 3.6 36.8 1.0
N B:GLY661 3.9 37.2 1.0
CB B:ASP681 4.0 31.2 1.0
N B:VAL663 4.0 35.9 1.0
N B:GLY659 4.1 37.5 1.0
OD2 B:ASP658 4.1 37.8 1.0
OD1 B:ASP681 4.2 31.6 1.0
C B:PRO660 4.2 37.0 1.0
OE1 B:GLU684 4.2 35.8 1.0
CA B:VAL663 4.2 35.3 1.0
CA B:GLY661 4.3 37.1 1.0
C B:ASP658 4.3 37.3 1.0
C B:ASN662 4.4 36.8 1.0
CA B:GLY659 4.4 37.6 1.0
N B:PRO660 4.4 37.0 1.0
N B:ASP658 4.4 35.5 1.0
CG B:GLU684 4.4 33.9 1.0
CA B:PRO660 4.4 37.0 1.0
N B:LEU664 4.4 33.5 1.0
CA B:LEU664 4.6 32.5 1.0
N B:ASN662 4.7 37.1 1.0
O B:PRO660 4.7 35.8 1.0
CB B:VAL663 4.7 35.6 1.0
CA B:ASP658 4.7 36.5 1.0
CB B:ASP658 4.8 36.3 1.0
O B:ASP658 4.8 38.3 1.0
O B:ASN662 4.8 37.4 1.0
CA B:ASN662 4.9 37.2 1.0

Calcium binding site 5 out of 6 in 1g05

Go back to Calcium Binding Sites List in 1g05
Calcium binding site 5 out of 6 in the Heterocycle-Based Mmp Inhibitor with P2'Substituents


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Heterocycle-Based Mmp Inhibitor with P2'Substituents within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca804

b:36.0
occ:1.00
O B:ASP682 2.3 31.2 1.0
OD2 B:ASP607 2.4 32.7 1.0
OD1 B:ASP682 2.5 30.1 1.0
OD1 B:ASP607 2.6 30.2 1.0
O B:GLU684 2.6 30.4 1.0
CG B:ASP607 2.9 31.1 1.0
C B:ASP682 3.3 32.5 1.0
CG B:ASP682 3.3 30.9 1.0
C B:GLU684 3.8 32.6 1.0
CA B:ASP682 3.9 32.5 1.0
CB B:ASP682 4.0 31.4 1.0
OD2 B:ASP682 4.1 31.6 1.0
OG1 B:THR605 4.1 29.9 1.0
N B:GLU684 4.4 33.6 1.0
CB B:ASP607 4.4 31.4 1.0
CA B:GLN685 4.4 33.4 1.0
CD1 B:TRP686 4.4 29.9 1.0
N B:ASP683 4.5 33.2 1.0
N B:GLN685 4.6 33.1 1.0
C B:ASP683 4.7 34.8 1.0
CA B:ASP683 4.8 34.2 1.0
CA B:GLU684 4.8 33.1 1.0
N B:TRP686 4.9 33.0 1.0
OE1 B:GLN685 4.9 36.9 1.0
CD B:PRO606 4.9 31.3 1.0
NE1 B:TRP686 5.0 29.5 1.0

Calcium binding site 6 out of 6 in 1g05

Go back to Calcium Binding Sites List in 1g05
Calcium binding site 6 out of 6 in the Heterocycle-Based Mmp Inhibitor with P2'Substituents


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Heterocycle-Based Mmp Inhibitor with P2'Substituents within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca805

b:28.2
occ:1.00
O B:ASP641 2.2 27.1 1.0
O B:ASN675 2.2 30.9 1.0
O B:HOH4 2.3 24.8 1.0
O B:GLY673 2.3 30.2 1.0
OD1 B:ASP677 2.5 31.9 1.0
C B:ASP641 3.4 29.8 1.0
C B:ASN675 3.5 33.4 1.0
CG B:ASP677 3.5 32.5 1.0
C B:GLY673 3.5 31.9 1.0
OD2 B:ASP677 3.9 34.5 1.0
O B:ALA640 4.0 35.0 1.0
N B:ASP677 4.1 28.6 1.0
C B:ILE674 4.1 33.9 1.0
CA B:ASP641 4.1 31.4 1.0
N B:ASN675 4.2 33.7 1.0
O B:ILE674 4.2 33.6 1.0
N B:GLY673 4.2 33.8 1.0
CA B:GLY673 4.3 32.9 1.0
O B:GLY671 4.4 36.0 1.0
N B:GLY676 4.4 32.3 1.0
C B:GLY676 4.4 29.0 1.0
CA B:ASN675 4.4 34.5 1.0
CA B:GLY676 4.4 29.8 1.0
N B:ILE642 4.4 29.6 1.0
N B:ILE674 4.5 32.2 1.0
C B:PRO672 4.6 34.1 1.0
CA B:ILE674 4.6 34.0 1.0
CB B:ASP677 4.6 31.1 1.0
CA B:ASP677 4.7 29.8 1.0
CA B:ILE642 4.7 29.5 1.0
N B:MET643 4.7 29.6 1.0
CH2 B:TRP592 4.8 33.5 1.0
CG B:MET643 4.9 30.1 1.0
O B:PRO672 4.9 34.3 1.0
C B:ALA640 5.0 34.3 1.0

Reference:

S.Pikul, K.M.Dunham, N.G.Almstead, B.De, M.G.Natchus, Y.O.Taiwo, L.E.Williams, B.A.Hynd, L.C.Hsieh, M.J.Janusz, F.Gu, G.E.Mieling. Heterocycle-Based Mmp Inhibitors with P2' Substituents. Bioorg.Med.Chem.Lett. V. 11 1009 2001.
ISSN: ISSN 0960-894X
PubMed: 11327577
DOI: 10.1016/S0960-894X(01)00137-8
Page generated: Sat Dec 12 02:56:54 2020

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