Calcium in PDB 6mrq: Structure of TOPI1 Inhibitor From Tityus Obscurus Scorpion Venom in Complex with Trypsin

Enzymatic activity of Structure of TOPI1 Inhibitor From Tityus Obscurus Scorpion Venom in Complex with Trypsin

All present enzymatic activity of Structure of TOPI1 Inhibitor From Tityus Obscurus Scorpion Venom in Complex with Trypsin:
3.4.21.4;

Protein crystallography data

The structure of Structure of TOPI1 Inhibitor From Tityus Obscurus Scorpion Venom in Complex with Trypsin, PDB code: 6mrq was solved by J.C.Fernandes, C.B.F.Mourao, E.F.Schwartz, J.A.R.G.Barbosa, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 27.65 / 1.29
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 46.817, 59.020, 79.085, 90.00, 90.00, 90.00
R / Rfree (%) 16.5 / 18.1

Calcium Binding Sites:

The binding sites of Calcium atom in the Structure of TOPI1 Inhibitor From Tityus Obscurus Scorpion Venom in Complex with Trypsin (pdb code 6mrq). 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 Structure of TOPI1 Inhibitor From Tityus Obscurus Scorpion Venom in Complex with Trypsin, PDB code: 6mrq:

Calcium binding site 1 out of 1 in 6mrq

Go back to Calcium Binding Sites List in 6mrq
Calcium binding site 1 out of 1 in the Structure of TOPI1 Inhibitor From Tityus Obscurus Scorpion Venom in Complex with Trypsin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structure of TOPI1 Inhibitor From Tityus Obscurus Scorpion Venom in Complex with Trypsin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca301

b:13.5
occ:1.00
 OE1 A:GLU70 2.2 15.5 1.0
O A:VAL75 2.3 15.1 1.0
O A:ASN72 2.3 14.7 1.0
OE2 A:GLU80 2.3 15.9 1.0
O A:HOH497 2.4 15.8 1.0
O A:HOH417 2.4 15.4 1.0
CD A:GLU70 3.3 13.1 1.0
CD A:GLU80 3.4 17.3 1.0
HA A:VAL76 3.4 22.3 1.0
HG2 A:GLU80 3.4 18.3 1.0
C A:VAL75 3.4 15.6 1.0
C A:ASN72 3.5 13.4 1.0
HA A:ILE73 3.5 16.2 1.0
H A:GLU77 3.5 20.7 1.0
H A:VAL75 3.6 18.7 1.0
HG3 A:GLU80 3.6 18.3 1.0
CG A:GLU80 3.7 15.2 1.0
HG3 A:GLU77 3.7 21.6 1.0
OE2 A:GLU70 3.7 14.3 1.0
H A:ASP71 3.9 16.5 1.0
HA A:GLU70 3.9 16.6 1.0
HB3 A:ASN72 4.1 18.8 1.0
CA A:VAL76 4.2 18.6 1.0
N A:GLU77 4.2 17.2 1.0
HB2 A:GLU77 4.2 22.0 1.0
CA A:ILE73 4.2 13.5 1.0
N A:VAL76 4.2 17.5 1.0
N A:VAL75 4.2 15.6 1.0
OE1 A:GLU77 4.3 17.1 1.0
N A:ILE73 4.3 14.2 1.0
H A:ASN72 4.3 16.9 1.0
O A:HOH494 4.4 15.0 1.0
N A:ASN72 4.4 14.1 1.0
HB3 A:GLU70 4.5 15.6 1.0
CA A:ASN72 4.5 15.3 1.0
CA A:VAL75 4.5 17.8 1.0
C A:ILE73 4.5 16.0 1.0
OE1 A:GLU80 4.5 17.8 1.0
CG A:GLU77 4.5 18.0 1.0
CG A:GLU70 4.6 12.6 1.0
N A:ASP71 4.6 13.7 1.0
C A:VAL76 4.6 16.3 1.0
CA A:GLU70 4.7 13.8 1.0
CB A:ASN72 4.8 15.7 1.0
CB A:GLU77 4.8 18.3 1.0
HB A:VAL75 4.8 21.3 1.0
CB A:GLU70 4.8 13.0 1.0
N A:ASN74 4.9 13.9 1.0
O A:ILE73 4.9 17.1 1.0
CD A:GLU77 4.9 19.1 1.0
H A:ASN74 4.9 16.6 1.0
HG22 A:VAL76 5.0 32.7 1.0
HG2 A:GLU70 5.0 15.1 1.0

Reference:

C.B.F.Mourao, G.D.Brand, J.P.C.Fernandes, M.V.Prates, C.Bloch Jr., J.A.R.G.Barbosa, S.M.Freitas, R.Restano-Cassulini, L.D.Possani, E.F.Schwartz. Head-to-Tail Cyclization After Interaction with Trypsin: A Scorpion Venom Peptide That Resembles Plant Cyclotides. J.Med.Chem. V. 63 9500 2020.
ISSN: ISSN 0022-2623
PubMed: 32787139
DOI: 10.1021/ACS.JMEDCHEM.0C00686
Page generated: Sat Dec 12 07:08:38 2020

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