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Fluorine in PDB 2fqq: Crystal Structure of Human Caspase-1 (CYS285->Ala, CYS362->Ala, CYS364->Ala, CYS397->Ala) in Complex with 1-Methyl-3-Trifluoromethyl- 1H-Thieno[2,3-C]Pyrazole-5-Carboxylic Acid (2-Mercapto-Ethyl)-Amide

Enzymatic activity of Crystal Structure of Human Caspase-1 (CYS285->Ala, CYS362->Ala, CYS364->Ala, CYS397->Ala) in Complex with 1-Methyl-3-Trifluoromethyl- 1H-Thieno[2,3-C]Pyrazole-5-Carboxylic Acid (2-Mercapto-Ethyl)-Amide

All present enzymatic activity of Crystal Structure of Human Caspase-1 (CYS285->Ala, CYS362->Ala, CYS364->Ala, CYS397->Ala) in Complex with 1-Methyl-3-Trifluoromethyl- 1H-Thieno[2,3-C]Pyrazole-5-Carboxylic Acid (2-Mercapto-Ethyl)-Amide:
3.4.22.36;

Protein crystallography data

The structure of Crystal Structure of Human Caspase-1 (CYS285->Ala, CYS362->Ala, CYS364->Ala, CYS397->Ala) in Complex with 1-Methyl-3-Trifluoromethyl- 1H-Thieno[2,3-C]Pyrazole-5-Carboxylic Acid (2-Mercapto-Ethyl)-Amide, PDB code: 2fqq was solved by J.M.Scheer, J.A.Wells, M.J.Romanowski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 3.30
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 71.044, 71.044, 117.761, 90.00, 90.00, 120.00
R / Rfree (%) 24.4 / 28

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Caspase-1 (CYS285->Ala, CYS362->Ala, CYS364->Ala, CYS397->Ala) in Complex with 1-Methyl-3-Trifluoromethyl- 1H-Thieno[2,3-C]Pyrazole-5-Carboxylic Acid (2-Mercapto-Ethyl)-Amide (pdb code 2fqq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human Caspase-1 (CYS285->Ala, CYS362->Ala, CYS364->Ala, CYS397->Ala) in Complex with 1-Methyl-3-Trifluoromethyl- 1H-Thieno[2,3-C]Pyrazole-5-Carboxylic Acid (2-Mercapto-Ethyl)-Amide, PDB code: 2fqq:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 2fqq

Go back to Fluorine Binding Sites List in 2fqq
Fluorine binding site 1 out of 3 in the Crystal Structure of Human Caspase-1 (CYS285->Ala, CYS362->Ala, CYS364->Ala, CYS397->Ala) in Complex with 1-Methyl-3-Trifluoromethyl- 1H-Thieno[2,3-C]Pyrazole-5-Carboxylic Acid (2-Mercapto-Ethyl)-Amide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Caspase-1 (CYS285->Ala, CYS362->Ala, CYS364->Ala, CYS397->Ala) in Complex with 1-Methyl-3-Trifluoromethyl- 1H-Thieno[2,3-C]Pyrazole-5-Carboxylic Acid (2-Mercapto-Ethyl)-Amide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:47.3
occ:1.00
 F18 B:F1G1 0.0 47.3 1.0
C15 B:F1G1 1.3 45.2 1.0
F17 B:F1G1 2.2 45.3 1.0
F16 B:F1G1 2.2 45.9 1.0
C12 B:F1G1 2.3 42.6 1.0
C9 B:F1G1 3.0 40.4 1.0
C8 B:F1G1 3.3 39.5 1.0
N13 B:F1G1 3.5 39.9 1.0
C10 B:F1G1 4.2 39.3 1.0
OE1 B:GLU390 4.4 53.3 1.0
N14 B:F1G1 4.5 37.4 1.0
C6 B:F1G1 4.7 40.2 1.0
CG B:GLU390 4.7 48.0 1.0
CD B:GLU390 5.0 51.6 1.0

Fluorine binding site 2 out of 3 in 2fqq

Go back to Fluorine Binding Sites List in 2fqq
Fluorine binding site 2 out of 3 in the Crystal Structure of Human Caspase-1 (CYS285->Ala, CYS362->Ala, CYS364->Ala, CYS397->Ala) in Complex with 1-Methyl-3-Trifluoromethyl- 1H-Thieno[2,3-C]Pyrazole-5-Carboxylic Acid (2-Mercapto-Ethyl)-Amide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Caspase-1 (CYS285->Ala, CYS362->Ala, CYS364->Ala, CYS397->Ala) in Complex with 1-Methyl-3-Trifluoromethyl- 1H-Thieno[2,3-C]Pyrazole-5-Carboxylic Acid (2-Mercapto-Ethyl)-Amide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:45.9
occ:1.00
 F16 B:F1G1 0.0 45.9 1.0
C15 B:F1G1 1.3 45.2 1.0
F17 B:F1G1 2.2 45.3 1.0
F18 B:F1G1 2.2 47.3 1.0
C12 B:F1G1 2.3 42.6 1.0
N13 B:F1G1 2.7 39.9 1.0
C9 B:F1G1 3.6 40.4 1.0
N14 B:F1G1 4.0 37.4 1.0
C10 B:F1G1 4.4 39.3 1.0
C8 B:F1G1 4.6 39.5 1.0

Fluorine binding site 3 out of 3 in 2fqq

Go back to Fluorine Binding Sites List in 2fqq
Fluorine binding site 3 out of 3 in the Crystal Structure of Human Caspase-1 (CYS285->Ala, CYS362->Ala, CYS364->Ala, CYS397->Ala) in Complex with 1-Methyl-3-Trifluoromethyl- 1H-Thieno[2,3-C]Pyrazole-5-Carboxylic Acid (2-Mercapto-Ethyl)-Amide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Caspase-1 (CYS285->Ala, CYS362->Ala, CYS364->Ala, CYS397->Ala) in Complex with 1-Methyl-3-Trifluoromethyl- 1H-Thieno[2,3-C]Pyrazole-5-Carboxylic Acid (2-Mercapto-Ethyl)-Amide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:45.3
occ:1.00
 F17 B:F1G1 0.0 45.3 1.0
C15 B:F1G1 1.3 45.2 1.0
F16 B:F1G1 2.2 45.9 1.0
F18 B:F1G1 2.2 47.3 1.0
C12 B:F1G1 2.3 42.6 1.0
N13 B:F1G1 3.0 39.9 1.0
C9 B:F1G1 3.4 40.4 1.0
C8 B:F1G1 4.2 39.5 1.0
N14 B:F1G1 4.2 37.4 1.0
C10 B:F1G1 4.3 39.3 1.0

Reference:

J.M.Scheer, M.J.Romanowski, J.A.Wells. A Common Allosteric Site and Mechanism in Caspases Proc.Natl.Acad.Sci.Usa V. 103 7595 2006.
ISSN: ISSN 0027-8424
PubMed: 16682620
DOI: 10.1073/PNAS.0602571103
Page generated: Wed Jul 31 14:23:43 2024

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