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Calcium in PDB 1i76: Complex of 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3- Carboxylic Acid (D-Tic Derivative) with T Catalitic Domain of Matrix Metallo Proteinase-8 (MET80 Form)

Enzymatic activity of Complex of 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3- Carboxylic Acid (D-Tic Derivative) with T Catalitic Domain of Matrix Metallo Proteinase-8 (MET80 Form)

All present enzymatic activity of Complex of 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3- Carboxylic Acid (D-Tic Derivative) with T Catalitic Domain of Matrix Metallo Proteinase-8 (MET80 Form):
3.4.24.34;

Protein crystallography data

The structure of Complex of 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3- Carboxylic Acid (D-Tic Derivative) with T Catalitic Domain of Matrix Metallo Proteinase-8 (MET80 Form), PDB code: 1i76 was solved by E.Gavuzzo, G.Pochetti, F.Mazza, C.Gallina, B.Gorini, S.D'alessio, M.Pieper, H.Tschesche, P.A.Tucker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 1.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 32.990, 68.684, 70.584, 90.00, 90.00, 90.00
R / Rfree (%) 12.9 / 17.1

Other elements in 1i76:

The structure of Complex of 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3- Carboxylic Acid (D-Tic Derivative) with T Catalitic Domain of Matrix Metallo Proteinase-8 (MET80 Form) also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Complex of 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3- Carboxylic Acid (D-Tic Derivative) with T Catalitic Domain of Matrix Metallo Proteinase-8 (MET80 Form) (pdb code 1i76). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Complex of 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3- Carboxylic Acid (D-Tic Derivative) with T Catalitic Domain of Matrix Metallo Proteinase-8 (MET80 Form), PDB code: 1i76:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 1i76

Go back to Calcium Binding Sites List in 1i76
Calcium binding site 1 out of 2 in the Complex of 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3- Carboxylic Acid (D-Tic Derivative) with T Catalitic Domain of Matrix Metallo Proteinase-8 (MET80 Form)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Complex of 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3- Carboxylic Acid (D-Tic Derivative) with T Catalitic Domain of Matrix Metallo Proteinase-8 (MET80 Form) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca996

b:8.8
occ:1.00
 O A:ASP137 2.3 8.8 1.0
O A:GLY169 2.3 11.3 1.0
O A:GLY171 2.3 9.4 1.0
O A:HOH318 2.3 11.7 1.0
OD1 A:ASP173 2.4 8.8 1.0
O A:HOH307 2.4 10.7 1.0
CG A:ASP173 3.4 7.5 1.0
C A:ASP137 3.4 8.1 1.0
C A:GLY171 3.5 8.3 1.0
C A:GLY169 3.5 11.5 1.0
OD2 A:ASP173 3.8 9.8 1.0
C A:ILE170 3.9 9.0 1.0
N A:GLY171 4.0 9.8 1.0
O A:ILE170 4.1 9.1 1.0
CA A:ASP137 4.2 9.7 1.0
O A:ALA136 4.3 12.9 1.0
N A:ASP173 4.3 6.7 1.0
ND2 A:ASN139 4.3 16.3 1.0
CA A:GLY171 4.3 8.9 1.0
CA A:ILE170 4.3 10.9 1.0
N A:ILE170 4.3 11.5 1.0
O A:GLY167 4.4 11.6 1.0
N A:GLY169 4.4 12.5 1.0
N A:ILE138 4.4 7.7 1.0
CA A:GLY169 4.4 13.0 1.0
N A:GLY172 4.5 8.5 1.0
CB A:ASP173 4.6 7.9 1.0
CA A:ILE138 4.6 7.1 1.0
CA A:GLY172 4.6 7.4 1.0
O A:HOH329 4.7 15.7 1.0
C A:GLY172 4.7 7.0 1.0
N A:ASN139 4.7 7.5 1.0
C A:GLN168 4.8 12.6 1.0
CA A:ASP173 4.8 7.0 1.0
CH2 A:TRP88 4.8 12.4 1.0

Calcium binding site 2 out of 2 in 1i76

Go back to Calcium Binding Sites List in 1i76
Calcium binding site 2 out of 2 in the Complex of 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3- Carboxylic Acid (D-Tic Derivative) with T Catalitic Domain of Matrix Metallo Proteinase-8 (MET80 Form)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Complex of 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3- Carboxylic Acid (D-Tic Derivative) with T Catalitic Domain of Matrix Metallo Proteinase-8 (MET80 Form) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca997

b:7.3
occ:1.00
 OE2 A:GLU180 2.3 9.0 1.0
O A:GLY155 2.3 8.4 1.0
O A:ILE159 2.3 7.3 1.0
O A:ASN157 2.3 9.1 1.0
OD2 A:ASP177 2.3 7.5 1.0
OD1 A:ASP154 2.3 7.8 1.0
CG A:ASP177 3.4 6.3 1.0
C A:ILE159 3.4 6.8 1.0
C A:GLY155 3.5 8.1 1.0
CG A:ASP154 3.5 7.7 1.0
CD A:GLU180 3.5 8.3 1.0
C A:ASN157 3.5 9.8 1.0
N A:ILE159 3.9 7.9 1.0
N A:ASN157 3.9 10.0 1.0
CB A:ASP177 3.9 6.6 1.0
C A:PRO156 4.0 10.0 1.0
N A:GLY155 4.0 8.4 1.0
OD2 A:ASP154 4.1 8.9 1.0
C A:GLY158 4.2 8.5 1.0
OE1 A:GLU180 4.2 9.8 1.0
CA A:ILE159 4.2 7.6 1.0
C A:ASP154 4.2 8.0 1.0
CA A:ASN157 4.2 10.7 1.0
OD1 A:ASP177 4.3 7.0 1.0
CA A:GLY155 4.3 8.7 1.0
N A:ASP154 4.4 8.1 1.0
N A:LEU160 4.4 7.0 1.0
N A:PRO156 4.4 9.8 1.0
O A:PRO156 4.4 10.1 1.0
CA A:PRO156 4.5 11.0 1.0
N A:GLY158 4.5 10.0 1.0
CG A:GLU180 4.5 8.7 1.0
CA A:GLY158 4.6 9.4 1.0
CA A:LEU160 4.6 6.7 1.0
CA A:ASP154 4.6 7.5 1.0
CB A:ASP154 4.6 8.1 1.0
O A:GLY158 4.7 10.3 1.0
O A:ASP154 4.8 9.1 1.0
CB A:ILE159 4.9 9.5 1.0

Reference:

E.Gavuzzo, G.Pochetti, F.Mazza, C.Gallina, B.Gorini, S.D'alessio, M.Pieper, H.Tschesche, P.A.Tucker. Two Crystal Structures of Human Neutrophil Collagenase, One Complexed with A Primed- and the Other with An Unprimed-Side Inhibitor: Implications For Drug Design. J.Med.Chem. V. 43 3377 2000.
ISSN: ISSN 0022-2623
PubMed: 10978185
DOI: 10.1021/JM9909589
Page generated: Thu Jul 11 10:17:10 2024

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