Atomistry » Fluorine » PDB 1q6n-1rrx » 1qb6
Atomistry »
  Fluorine »
    PDB 1q6n-1rrx »
      1qb6 »

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: Sun Dec 13 11:32:12 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy