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Fluorine in PDB 1qb6: Bovine Trypsin 3,3'-[3,5-Difluoro-4-Methyl-2, 6- Pyridinediylbis(Oxy)]Bis(Benzenecarboximidamide) (Zk- 805623) Complex

Enzymatic activity of Bovine Trypsin 3,3'-[3,5-Difluoro-4-Methyl-2, 6- Pyridinediylbis(Oxy)]Bis(Benzenecarboximidamide) (Zk- 805623) Complex

All present enzymatic activity of Bovine Trypsin 3,3'-[3,5-Difluoro-4-Methyl-2, 6- Pyridinediylbis(Oxy)]Bis(Benzenecarboximidamide) (Zk- 805623) Complex:
3.4.21.4;

Protein crystallography data

The structure of Bovine Trypsin 3,3'-[3,5-Difluoro-4-Methyl-2, 6- Pyridinediylbis(Oxy)]Bis(Benzenecarboximidamide) (Zk- 805623) Complex, PDB code: 1qb6 was solved by M.Whitlow, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 1.80
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 55.070, 55.070, 109.110, 90.00, 90.00, 120.00
R / Rfree (%) 18.8 / 22.4

Other elements in 1qb6:

The structure of Bovine Trypsin 3,3'-[3,5-Difluoro-4-Methyl-2, 6- Pyridinediylbis(Oxy)]Bis(Benzenecarboximidamide) (Zk- 805623) Complex also contains other interesting chemical elements:

Potassium (K) 1 atom
Calcium (Ca) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Bovine Trypsin 3,3'-[3,5-Difluoro-4-Methyl-2, 6- Pyridinediylbis(Oxy)]Bis(Benzenecarboximidamide) (Zk- 805623) Complex (pdb code 1qb6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Bovine Trypsin 3,3'-[3,5-Difluoro-4-Methyl-2, 6- Pyridinediylbis(Oxy)]Bis(Benzenecarboximidamide) (Zk- 805623) Complex, PDB code: 1qb6:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 1qb6

Go back to Fluorine Binding Sites List in 1qb6
Fluorine binding site 1 out of 2 in the Bovine Trypsin 3,3'-[3,5-Difluoro-4-Methyl-2, 6- Pyridinediylbis(Oxy)]Bis(Benzenecarboximidamide) (Zk- 805623) Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Bovine Trypsin 3,3'-[3,5-Difluoro-4-Methyl-2, 6- Pyridinediylbis(Oxy)]Bis(Benzenecarboximidamide) (Zk- 805623) Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F300

b:35.0
occ:1.00
 F1 A:623300 0.0 35.0 1.0
C1 A:623300 1.3 34.3 1.0
C6 A:623300 2.3 32.7 1.0
C2 A:623300 2.4 35.2 1.0
OE1 A:GLN180 2.5 20.6 0.5
O2 A:623300 2.7 29.1 1.0
C7 A:623300 2.9 35.5 1.0
CD A:GLN180 2.9 19.7 0.5
NE2 A:GLN180 3.0 23.0 0.5
NE2 A:GLN180 3.4 26.1 0.5
CD A:GLN180 3.4 24.6 0.5
O A:HOH443 3.4 28.9 1.0
N5 A:623300 3.6 33.5 1.0
C3 A:623300 3.7 35.0 1.0
OE1 A:GLN180 3.7 27.3 0.5
O A:HOH439 3.8 23.5 0.6
C21 A:623300 4.0 26.3 1.0
CG A:GLN180 4.0 23.8 0.5
CG A:GLN180 4.1 17.2 0.5
C4 A:623300 4.1 34.1 1.0
CB A:GLN180 4.3 16.9 0.5
CB A:GLN180 4.3 20.4 0.5
C26 A:623300 4.7 23.8 1.0
F3 A:623300 4.8 36.8 1.0
C22 A:623300 4.9 24.8 1.0

Fluorine binding site 2 out of 2 in 1qb6

Go back to Fluorine Binding Sites List in 1qb6
Fluorine binding site 2 out of 2 in the Bovine Trypsin 3,3'-[3,5-Difluoro-4-Methyl-2, 6- Pyridinediylbis(Oxy)]Bis(Benzenecarboximidamide) (Zk- 805623) Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Bovine Trypsin 3,3'-[3,5-Difluoro-4-Methyl-2, 6- Pyridinediylbis(Oxy)]Bis(Benzenecarboximidamide) (Zk- 805623) Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F300

b:36.8
occ:1.00
 F3 A:623300 0.0 36.8 1.0
C3 A:623300 1.3 35.0 1.0
C4 A:623300 2.4 34.1 1.0
C2 A:623300 2.4 35.2 1.0
C12 A:623300 2.6 39.0 0.5
O1 A:623300 2.7 35.1 1.0
C11 A:623300 2.8 37.9 1.0
C7 A:623300 2.9 35.5 1.0
N5 A:623300 3.6 33.5 1.0
C13 A:623300 3.6 39.8 0.5
C1 A:623300 3.6 34.3 1.0
C16 A:623300 3.9 39.9 1.0
C6 A:623300 4.1 32.7 1.0
O A:HOH440 4.2 17.9 1.0
C14 A:623300 4.5 40.6 0.5
C15 A:623300 4.7 41.5 1.0
O A:HOH448 4.8 31.2 0.9
F1 A:623300 4.8 35.0 1.0

Reference:

M.Whitlow, D.O.Arnaiz, B.O.Buckman, D.D.Davey, B.Griedel, W.J.Guilford, S.K.Koovakkat, A.Liang, R.Mohan, G.B.Phillips, M.Seto, K.J.Shaw, W.Xu, Z.Zhao, D.R.Light, M.M.Morrissey. Crystallographic Analysis of Potent and Selective Factor Xa Inhibitors Complexed to Bovine Trypsin. Acta Crystallogr.,Sect.D V. 55 1395 1999.
ISSN: ISSN 0907-4449
PubMed: 10417407
DOI: 10.1107/S0907444999007350
Page generated: Wed Jul 31 12:32:11 2024

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