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Calcium 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:

Fluorine (F) 2 atoms
Potassium (K) 1 atom

Calcium Binding Sites:

The binding sites of Calcium 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 Calcium atom.
In total only one binding site of Calcium was determined in the Bovine Trypsin 3,3'-[3,5-Difluoro-4-Methyl-2, 6- Pyridinediylbis(Oxy)]Bis(Benzenecarboximidamide) (Zk- 805623) Complex, PDB code: 1qb6:

Calcium binding site 1 out of 1 in 1qb6

Go back to Calcium Binding Sites List in 1qb6
Calcium binding site 1 out of 1 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 Calcium with other atoms in the Ca 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:Ca301

b:22.9
occ:1.00
 O A:VAL63 2.2 22.7 1.0
O A:ASN60 2.3 16.3 1.0
OE2 A:GLU68 2.4 16.8 1.0
O A:HOH308 2.4 14.2 1.0
OE1 A:GLU58 2.4 17.5 1.0
O A:HOH333 2.9 26.1 1.0
C A:VAL63 3.4 20.2 1.0
CD A:GLU68 3.4 21.6 1.0
C A:ASN60 3.5 18.0 1.0
CD A:GLU58 3.6 16.3 1.0
CG A:GLU68 3.7 20.8 1.0
OE1 A:GLU65 3.9 25.9 1.0
OE2 A:GLU58 4.0 18.5 1.0
N A:GLU65 4.1 17.0 1.0
CA A:VAL64 4.2 20.5 1.0
N A:VAL64 4.2 21.1 1.0
N A:ASN60 4.2 18.9 1.0
N A:VAL63 4.3 17.3 1.0
N A:ILE61 4.3 17.8 1.0
CA A:ASN60 4.4 15.6 1.0
N A:ASP59 4.4 19.8 1.0
CA A:ILE61 4.4 14.7 1.0
CA A:VAL63 4.4 19.5 1.0
CG A:GLU65 4.5 27.2 1.0
CD A:GLU65 4.5 28.0 1.0
OE1 A:GLU68 4.5 23.5 1.0
C A:ILE61 4.6 16.4 1.0
CA A:GLU58 4.6 18.1 1.0
C A:VAL64 4.6 18.6 1.0
O A:HOH332 4.7 23.0 1.0
CB A:ASN60 4.7 14.2 1.0
CB A:GLU65 4.8 23.2 1.0
CG A:GLU58 4.8 20.7 1.0
N A:ASN62 4.8 16.4 1.0
C A:ASP59 4.9 18.2 1.0
CB A:GLU58 5.0 17.6 1.0
O A:ILE61 5.0 18.0 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: Thu Jul 11 14:25:05 2024

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