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Calcium in PDB 4y11: Trypsin in Complex with with Bpti Mutant (2S)-2-Amino-4,4,4- Trifluorobutanoic Acid

Enzymatic activity of Trypsin in Complex with with Bpti Mutant (2S)-2-Amino-4,4,4- Trifluorobutanoic Acid

All present enzymatic activity of Trypsin in Complex with with Bpti Mutant (2S)-2-Amino-4,4,4- Trifluorobutanoic Acid:
3.4.21.4;

Protein crystallography data

The structure of Trypsin in Complex with with Bpti Mutant (2S)-2-Amino-4,4,4- Trifluorobutanoic Acid, PDB code: 4y11 was solved by B.Loll, S.Ye, A.A.Berger, U.Muelow, C.Alings, M.C.Wahl, B.Koksch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.10 / 1.30
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 74.971, 82.102, 123.578, 90.00, 90.00, 90.00
R / Rfree (%) 13.4 / 15.6

Other elements in 4y11:

The structure of Trypsin in Complex with with Bpti Mutant (2S)-2-Amino-4,4,4- Trifluorobutanoic Acid also contains other interesting chemical elements:

Fluorine (F) 3 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Trypsin in Complex with with Bpti Mutant (2S)-2-Amino-4,4,4- Trifluorobutanoic Acid (pdb code 4y11). 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 Trypsin in Complex with with Bpti Mutant (2S)-2-Amino-4,4,4- Trifluorobutanoic Acid, PDB code: 4y11:

Calcium binding site 1 out of 1 in 4y11

Go back to Calcium Binding Sites List in 4y11
Calcium binding site 1 out of 1 in the Trypsin in Complex with with Bpti Mutant (2S)-2-Amino-4,4,4- Trifluorobutanoic Acid


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Trypsin in Complex with with Bpti Mutant (2S)-2-Amino-4,4,4- Trifluorobutanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Ca307

b:23.2
occ:1.00
 O E:VAL75 2.2 26.0 1.0
OE2 E:GLU70 2.3 20.7 1.0
O E:ASN72 2.4 20.5 1.0
O E:HOH474 2.4 21.6 1.0
OE2 E:GLU80 2.4 23.1 1.0
O E:HOH403 2.4 24.1 1.0
C E:VAL75 2.9 26.6 1.0
HG2 E:GLU80 3.4 29.3 1.0
CD E:GLU80 3.4 24.0 1.0
CD E:GLU70 3.4 19.7 1.0
H E:GLU77 3.5 43.1 1.0
HA E:VAL76 3.5 39.0 1.0
C E:ASN72 3.5 20.2 1.0
HA E:ILE73 3.5 25.2 0.6
HG3 E:GLU77 3.6 42.0 1.0
H E:VAL75 3.7 32.0 1.0
CG E:GLU80 3.8 24.4 1.0
HG3 E:GLU80 3.8 29.3 1.0
OE1 E:GLU70 3.8 19.2 1.0
H E:ASP71 3.9 23.1 1.0
N E:VAL76 3.9 30.4 1.0
HA E:GLU70 4.0 21.9 1.0
HB3 E:ASN72 4.0 25.3 1.0
HB2 E:GLU77 4.0 42.5 1.0
HA E:ILE73 4.0 26.5 0.4
N E:GLU77 4.1 35.9 1.0
CA E:VAL76 4.1 32.5 1.0
CA E:VAL75 4.2 27.2 1.0
OE1 E:GLU77 4.2 31.9 1.0
H E:ASN72 4.2 24.3 1.0
N E:VAL75 4.3 26.7 1.0
CA E:ILE73 4.3 21.0 0.6
CG E:GLU77 4.3 35.0 1.0
N E:ASN72 4.4 20.3 1.0
N E:ILE73 4.4 20.9 1.0
CA E:ASN72 4.4 20.4 1.0
OE1 E:GLU80 4.5 25.8 1.0
O E:HOH465 4.5 30.7 1.0
CA E:ILE73 4.5 22.1 0.4
HB3 E:GLU70 4.6 20.8 1.0
C E:VAL76 4.6 35.2 1.0
HB E:VAL75 4.6 34.6 1.0
CB E:GLU77 4.6 35.4 1.0
N E:ASP71 4.6 19.3 1.0
C E:ILE73 4.6 21.9 1.0
H E:VAL76 4.7 36.5 1.0
CB E:ASN72 4.7 21.1 1.0
CG E:GLU70 4.7 18.3 1.0
O E:HOH521 4.7 30.5 1.0
CD E:GLU77 4.7 34.3 1.0
CA E:GLU70 4.8 18.2 1.0
HA E:VAL75 4.9 32.7 1.0
CB E:GLU70 4.9 17.4 1.0
O E:ILE73 5.0 21.9 1.0
CA E:GLU77 5.0 36.6 1.0

Reference:

S.Ye, B.Loll, A.A.Berger, U.Mulow, C.Alings, M.C.Wahl, B.Koksch. Fluorine Teams Up with Water to Restore Inhibitor Activity to Mutant Bpti. Chem Sci V. 6 5246 2015.
ISSN: ISSN 2041-6520
PubMed: 29449928
DOI: 10.1039/C4SC03227F
Page generated: Sun Jul 14 14:46:52 2024

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