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Calcium in PDB 6t9v: Bovine Trypsin in Complex with the Synthetic Inhibitor (S)-3-(3-(4-(3- (Tert-Butyl)Ureido)Piperidin-1-Yl)-2-((3'-Fluoro-4'-(Hydroxymethyl)- [1,1'-Biphenyl])-3-Sulfonamido)-3-Oxopropyl)Benzimidamide (Mi-1904)

Enzymatic activity of Bovine Trypsin in Complex with the Synthetic Inhibitor (S)-3-(3-(4-(3- (Tert-Butyl)Ureido)Piperidin-1-Yl)-2-((3'-Fluoro-4'-(Hydroxymethyl)- [1,1'-Biphenyl])-3-Sulfonamido)-3-Oxopropyl)Benzimidamide (Mi-1904)

All present enzymatic activity of Bovine Trypsin in Complex with the Synthetic Inhibitor (S)-3-(3-(4-(3- (Tert-Butyl)Ureido)Piperidin-1-Yl)-2-((3'-Fluoro-4'-(Hydroxymethyl)- [1,1'-Biphenyl])-3-Sulfonamido)-3-Oxopropyl)Benzimidamide (Mi-1904):
3.4.21.4;

Protein crystallography data

The structure of Bovine Trypsin in Complex with the Synthetic Inhibitor (S)-3-(3-(4-(3- (Tert-Butyl)Ureido)Piperidin-1-Yl)-2-((3'-Fluoro-4'-(Hydroxymethyl)- [1,1'-Biphenyl])-3-Sulfonamido)-3-Oxopropyl)Benzimidamide (Mi-1904), PDB code: 6t9v was solved by S.Merkl, A.Keils, J.M.Mueller, O.Pilgram, T.Steinmetzer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.96 / 1.13
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 55.464, 55.464, 109.142, 90.00, 90.00, 120.00
R / Rfree (%) 14.2 / 16.5

Other elements in 6t9v:

The structure of Bovine Trypsin in Complex with the Synthetic Inhibitor (S)-3-(3-(4-(3- (Tert-Butyl)Ureido)Piperidin-1-Yl)-2-((3'-Fluoro-4'-(Hydroxymethyl)- [1,1'-Biphenyl])-3-Sulfonamido)-3-Oxopropyl)Benzimidamide (Mi-1904) also contains other interesting chemical elements:

Fluorine (F) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the Bovine Trypsin in Complex with the Synthetic Inhibitor (S)-3-(3-(4-(3- (Tert-Butyl)Ureido)Piperidin-1-Yl)-2-((3'-Fluoro-4'-(Hydroxymethyl)- [1,1'-Biphenyl])-3-Sulfonamido)-3-Oxopropyl)Benzimidamide (Mi-1904) (pdb code 6t9v). 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 Bovine Trypsin in Complex with the Synthetic Inhibitor (S)-3-(3-(4-(3- (Tert-Butyl)Ureido)Piperidin-1-Yl)-2-((3'-Fluoro-4'-(Hydroxymethyl)- [1,1'-Biphenyl])-3-Sulfonamido)-3-Oxopropyl)Benzimidamide (Mi-1904), PDB code: 6t9v:

Calcium binding site 1 out of 1 in 6t9v

Go back to Calcium Binding Sites List in 6t9v
Calcium binding site 1 out of 1 in the Bovine Trypsin in Complex with the Synthetic Inhibitor (S)-3-(3-(4-(3- (Tert-Butyl)Ureido)Piperidin-1-Yl)-2-((3'-Fluoro-4'-(Hydroxymethyl)- [1,1'-Biphenyl])-3-Sulfonamido)-3-Oxopropyl)Benzimidamide (Mi-1904)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Bovine Trypsin in Complex with the Synthetic Inhibitor (S)-3-(3-(4-(3- (Tert-Butyl)Ureido)Piperidin-1-Yl)-2-((3'-Fluoro-4'-(Hydroxymethyl)- [1,1'-Biphenyl])-3-Sulfonamido)-3-Oxopropyl)Benzimidamide (Mi-1904) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca303

b:10.3
occ:1.00
 OE2 A:GLU70 2.3 10.6 1.0
O A:VAL75 2.3 10.9 1.0
O A:HOH474 2.4 12.0 1.0
O A:ASN72 2.4 10.3 1.0
OE2 A:GLU80 2.4 11.5 1.0
O A:HOH406 2.4 11.3 1.0
HG2 A:GLU80 3.4 14.0 1.0
CD A:GLU70 3.4 10.1 1.0
HA A:VAL76 3.4 14.1 1.0
CD A:GLU80 3.4 11.4 1.0
C A:VAL75 3.4 10.6 1.0
C A:ASN72 3.5 10.0 1.0
HA A:ILE73 3.5 12.5 1.0
H A:GLU77 3.6 14.0 1.0
H A:VAL75 3.6 12.9 1.0
HG3 A:GLU77 3.7 16.3 1.0
CG A:GLU80 3.8 11.7 1.0
OE1 A:GLU70 3.8 11.4 1.0
HG3 A:GLU80 3.8 14.0 1.0
H A:ASP71 3.9 12.2 1.0
HA A:GLU70 4.0 11.8 1.0
CA A:VAL76 4.1 11.7 1.0
N A:VAL76 4.2 11.7 1.0
N A:GLU77 4.2 11.7 1.0
CA A:ILE73 4.2 10.4 1.0
N A:VAL75 4.2 10.8 1.0
HB3 A:ASN72 4.2 13.8 1.0
OE2 A:GLU77 4.3 12.7 1.0
HB2 A:GLU77 4.3 15.6 1.0
N A:ILE73 4.3 10.1 1.0
H A:ASN72 4.3 12.2 1.0
N A:ASN72 4.4 10.1 1.0
CA A:VAL75 4.4 11.2 1.0
HB3 A:GLU70 4.5 11.8 1.0
CA A:ASN72 4.5 10.5 1.0
O A:HOH515 4.5 12.8 1.0
C A:ILE73 4.5 9.8 1.0
CG A:GLU77 4.5 13.6 1.0
OE1 A:GLU80 4.5 11.7 1.0
N A:ASP71 4.6 10.2 1.0
CG A:GLU70 4.6 10.3 1.0
HB A:VAL75 4.6 14.5 1.0
C A:VAL76 4.7 11.8 1.0
CA A:GLU70 4.7 9.8 1.0
CB A:GLU77 4.8 13.0 1.0
CB A:GLU70 4.8 9.9 1.0
CD A:GLU77 4.9 14.5 1.0
O A:ILE73 4.9 10.8 1.0
CB A:ASN72 4.9 11.5 1.0
HG22 A:VAL76 4.9 16.1 1.0
N A:ASN74 5.0 10.1 1.0
C A:ASP71 5.0 9.7 1.0
H A:VAL76 5.0 14.0 1.0

Reference:

S.Merkl, A.Keils, J.M.Mueller, O.Pilgram, T.Steinmetzer. Bovine Trypsin in Complex with the Synthetic Inhibitor (S)-3-(3-(4-(3-(Tert-Butyl)Ureido)Piperidin-1-Yl) -2-((3'-Fluoro-4'-(Hydroxymethyl)-[1,1'-Biphenyl]) -3-Sulfonamido)-3-Oxopropyl)Benzimidamide (Mi-1904) To Be Published.
Page generated: Tue Jul 16 15:12:54 2024

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