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Calcium in PDB 7ph1: Trypsin in Complex with Bpti Mutant (2S)-2-Amino-4-Monofluorobutanoic Acid

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

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

Protein crystallography data

The structure of Trypsin in Complex with Bpti Mutant (2S)-2-Amino-4-Monofluorobutanoic Acid, PDB code: 7ph1 was solved by N.Dimos, J.Leppkes, B.Koksch, B.Loll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 27.56 / 1.18
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 74.975, 81.289, 124.248, 90, 90, 90
R / Rfree (%) 14.9 / 16.6

Other elements in 7ph1:

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

Fluorine (F) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the Trypsin in Complex with Bpti Mutant (2S)-2-Amino-4-Monofluorobutanoic Acid (pdb code 7ph1). 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 Bpti Mutant (2S)-2-Amino-4-Monofluorobutanoic Acid, PDB code: 7ph1:

Calcium binding site 1 out of 1 in 7ph1

Go back to Calcium Binding Sites List in 7ph1
Calcium binding site 1 out of 1 in the Trypsin in Complex with Bpti Mutant (2S)-2-Amino-4-Monofluorobutanoic 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 Bpti Mutant (2S)-2-Amino-4-Monofluorobutanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Ca312

b:23.3
occ:1.00
 O E:VAL75 2.2 26.3 1.0
OE1 E:GLU70 2.3 21.2 1.0
OE2 E:GLU80 2.3 24.9 1.0
O E:ASN72 2.3 21.9 1.0
O E:HOH514 2.4 21.8 1.0
O E:HOH404 2.4 24.5 1.0
HA E:VAL76 3.3 39.4 1.0
HG2 E:GLU80 3.4 30.4 1.0
CD E:GLU80 3.4 25.5 1.0
CD E:GLU70 3.4 19.6 1.0
C E:VAL75 3.4 27.1 1.0
H E:GLU77 3.4 42.8 1.0
C E:ASN72 3.5 21.0 1.0
HG3 E:GLU77 3.5 41.0 1.0
HA E:ILE73 3.7 26.2 1.0
H E:VAL75 3.7 28.7 1.0
CG E:GLU80 3.7 25.3 1.0
HG3 E:GLU80 3.8 30.4 1.0
OE2 E:GLU70 3.8 20.2 1.0
H E:ASP71 3.9 24.7 1.0
HB2 E:GLU77 3.9 41.9 1.0
HA E:GLU70 4.0 23.5 1.0
N E:GLU77 4.0 35.7 1.0
HB3 E:ASN72 4.0 25.9 1.0
CA E:VAL76 4.1 32.9 1.0
N E:VAL76 4.2 29.5 1.0
OE1 E:GLU77 4.2 31.0 1.0
H E:ASN72 4.3 25.3 1.0
CG E:GLU77 4.3 34.2 1.0
N E:VAL75 4.3 23.9 1.0
CA E:ILE73 4.4 21.9 1.0
N E:ILE73 4.4 21.0 1.0
N E:ASN72 4.4 21.1 1.0
CA E:ASN72 4.4 20.9 1.0
CA E:VAL75 4.4 25.8 1.0
O E:HOH510 4.5 29.6 1.0
OE1 E:GLU80 4.5 26.5 1.0
CB E:GLU77 4.5 34.9 1.0
C E:VAL76 4.5 34.6 1.0
HB3 E:GLU70 4.6 23.0 1.0
HB E:VAL75 4.6 32.2 1.0
C E:ILE73 4.6 21.4 1.0
N E:ASP71 4.6 20.6 1.0
CG E:GLU70 4.7 18.6 1.0
CB E:ASN72 4.7 21.6 1.0
O E:HOH553 4.7 28.6 1.0
CD E:GLU77 4.7 33.5 1.0
HG22 E:VAL76 4.8 40.6 1.0
CA E:GLU70 4.8 19.6 1.0
CA E:GLU77 4.9 36.0 1.0
CB E:GLU70 4.9 19.2 1.0
H E:VAL76 5.0 35.4 1.0
O E:ILE73 5.0 21.1 1.0

Reference:

L.Wehrhan, J.Leppkes, N.Dimos, B.Loll, B.Koksch, B.G.Keller. Water Network in the Binding Pocket of Fluorinated Bpti-Trypsin Complexes─Insights From Simulation and Experiment. J.Phys.Chem.B V. 126 9985 2022.
ISSN: ISSN 1089-5647
PubMed: 36409613
DOI: 10.1021/ACS.JPCB.2C05496
Page generated: Fri Jul 19 02:54:36 2024

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