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Calcium in PDB 1nc6: Potent, Small Molecule Inhibitors of Human Mast Cell Tryptase. Anti- Asthmatic Action of A Dipeptide-Based Transition State Analogue Containing Benzothiazole Ketone

Enzymatic activity of Potent, Small Molecule Inhibitors of Human Mast Cell Tryptase. Anti- Asthmatic Action of A Dipeptide-Based Transition State Analogue Containing Benzothiazole Ketone

All present enzymatic activity of Potent, Small Molecule Inhibitors of Human Mast Cell Tryptase. Anti- Asthmatic Action of A Dipeptide-Based Transition State Analogue Containing Benzothiazole Ketone:
3.4.21.4;

Protein crystallography data

The structure of Potent, Small Molecule Inhibitors of Human Mast Cell Tryptase. Anti- Asthmatic Action of A Dipeptide-Based Transition State Analogue Containing Benzothiazole Ketone, PDB code: 1nc6 was solved by M.J.Costanzo, S.C.Yabut, H.R.Almond Jr., P.Andrade-Gordon, T.W.Corcoran, L.De Garavilla, J.A.Kauffman, W.M.Abraham, R.Recacha, D.Chattopadhyay, B.E.Maryanoff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 17.90 / 1.90
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 54.670, 54.670, 107.870, 90.00, 90.00, 120.00
R / Rfree (%) 17.5 / 20.6

Calcium Binding Sites:

The binding sites of Calcium atom in the Potent, Small Molecule Inhibitors of Human Mast Cell Tryptase. Anti- Asthmatic Action of A Dipeptide-Based Transition State Analogue Containing Benzothiazole Ketone (pdb code 1nc6). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Potent, Small Molecule Inhibitors of Human Mast Cell Tryptase. Anti- Asthmatic Action of A Dipeptide-Based Transition State Analogue Containing Benzothiazole Ketone, PDB code: 1nc6:

Calcium binding site 1 out of 1 in 1nc6

Go back to Calcium Binding Sites List in 1nc6
Calcium binding site 1 out of 1 in the Potent, Small Molecule Inhibitors of Human Mast Cell Tryptase. Anti- Asthmatic Action of A Dipeptide-Based Transition State Analogue Containing Benzothiazole Ketone


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Potent, Small Molecule Inhibitors of Human Mast Cell Tryptase. Anti- Asthmatic Action of A Dipeptide-Based Transition State Analogue Containing Benzothiazole Ketone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca448

b:24.5
occ:1.00
 OE1 A:GLU70 2.0 13.5 1.0
O A:HOH574 2.1 12.3 1.0
O A:HOH535 2.2 10.0 1.0
O A:ASN72 2.3 12.5 1.0
OE2 A:GLU80 2.3 16.9 1.0
O A:VAL75 2.3 11.4 1.0
CD A:GLU70 3.1 13.8 1.0
C A:VAL75 3.4 13.3 1.0
C A:ASN72 3.4 12.0 1.0
OE2 A:GLU70 3.5 12.8 1.0
CD A:GLU80 3.5 17.4 1.0
N A:GLU77 4.0 13.9 1.0
CA A:VAL76 4.0 14.3 1.0
N A:VAL76 4.1 14.0 1.0
OE1 A:GLU77 4.2 15.9 1.0
N A:ASN72 4.2 13.1 1.0
O A:HOH575 4.2 11.1 1.0
CA A:ILE73 4.2 12.3 1.0
N A:VAL75 4.3 12.4 1.0
N A:ILE73 4.3 12.3 1.0
CG A:GLU80 4.3 19.4 1.0
N A:ASP71 4.3 13.0 1.0
CA A:ASN72 4.4 12.6 1.0
CG A:GLU70 4.4 12.0 1.0
CA A:VAL75 4.4 13.3 1.0
OE1 A:GLU80 4.4 16.4 1.0
C A:VAL76 4.5 14.6 1.0
CG A:GLU77 4.5 15.2 1.0
C A:ILE73 4.5 12.1 1.0
O A:HOH544 4.5 17.4 1.0
CA A:GLU70 4.6 11.9 1.0
CB A:GLU70 4.7 12.7 1.0
CB A:ASN72 4.7 13.0 1.0
CB A:GLU77 4.7 13.9 1.0
CD A:GLU77 4.8 15.9 1.0
CB A:GLU80 4.8 17.2 1.0
C A:ASP71 4.9 13.5 1.0
O A:ILE73 4.9 11.3 1.0
N A:ASN74 4.9 11.7 1.0
CA A:GLU77 5.0 14.7 1.0

Reference:

M.J.Costanzo, S.C.Yabut, H.R.Almond Jr., P.Andrade-Gordon, T.W.Corcoran, L.De Garavilla, J.A.Kauffman, W.M.Abraham, R.Recacha, D.Chattopadhyay, B.E.Maryanoff. Potent, Small-Molecule Inhibitors of Human Mast Cell Tryptase. Antiasthmatic Action of A Dipeptide-Based Transition-State Analogue Containing A Benzothiazole Ketone. J.Med.Chem. V. 46 3865 2003.
ISSN: ISSN 0022-2623
PubMed: 12930148
DOI: 10.1021/JM030050P
Page generated: Thu Jul 11 12:48:09 2024

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