Fluorine 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:

Calcium (Ca) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total only one binding site of Fluorine 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:

Fluorine binding site 1 out of 1 in 6t9v

Go back to Fluorine Binding Sites List in 6t9v
Fluorine 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 Fluorine with other atoms in the F 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:F304

b:28.0
occ:1.00
 F A:MXH304 0.0 28.0 1.0
C30 A:MXH304 1.4 25.5 1.0
C28 A:MXH304 2.3 25.5 1.0
C31 A:MXH304 2.3 23.3 1.0
H19 A:MXH304 2.4 32.8 1.0
HG A:LEU99 2.4 17.0 1.0
H22 A:MXH304 2.6 28.0 1.0
C29 A:MXH304 2.8 27.4 1.0
HD12 A:LEU99 3.0 17.9 1.0
HD11 A:LEU99 3.1 17.9 1.0
CG A:LEU99 3.2 14.2 1.0
O A:ASN97 3.3 16.5 1.0
CD1 A:LEU99 3.3 14.9 1.0
H20 A:MXH304 3.4 32.8 1.0
C27 A:MXH304 3.6 23.1 1.0
C25 A:MXH304 3.6 20.6 1.0
HB2 A:LEU99 4.0 14.6 1.0
O2 A:MXH304 4.0 29.0 1.0
C A:ASN97 4.0 14.0 1.0
HA A:THR98 4.1 15.3 1.0
C26 A:MXH304 4.1 21.6 1.0
C A:THR98 4.1 11.8 1.0
CB A:LEU99 4.2 12.2 1.0
N A:LEU99 4.2 11.3 1.0
HD21 A:LEU99 4.2 18.5 1.0
CD2 A:LEU99 4.2 15.4 1.0
O A:SER96 4.3 16.3 1.0
HD13 A:LEU99 4.3 17.9 1.0
H A:LEU99 4.3 13.5 1.0
O A:THR98 4.4 12.3 1.0
HD23 A:LEU99 4.4 18.5 1.0
CA A:THR98 4.4 12.7 1.0
H18 A:MXH304 4.5 27.8 1.0
H41 A:MXH304 4.5 34.8 1.0
N A:THR98 4.5 12.6 1.0
H16 A:MXH304 4.6 22.2 1.0
CA A:LEU99 4.8 11.6 1.0
HA A:ASN97 4.8 17.2 1.0
C24 A:MXH304 4.9 18.4 1.0
HB3 A:LEU99 5.0 14.6 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: Sun Dec 13 13:14:24 2020

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