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Fluorine in PDB 6ary: Crystal Structure of An Insecticide-Resistant Acetylcholinesterase Mutant From the Malaria Vector Anopheles Gambiae in Complex with A Difluoromethyl Ketone Inhibitor

Enzymatic activity of Crystal Structure of An Insecticide-Resistant Acetylcholinesterase Mutant From the Malaria Vector Anopheles Gambiae in Complex with A Difluoromethyl Ketone Inhibitor

All present enzymatic activity of Crystal Structure of An Insecticide-Resistant Acetylcholinesterase Mutant From the Malaria Vector Anopheles Gambiae in Complex with A Difluoromethyl Ketone Inhibitor:
3.1.1.7;

Protein crystallography data

The structure of Crystal Structure of An Insecticide-Resistant Acetylcholinesterase Mutant From the Malaria Vector Anopheles Gambiae in Complex with A Difluoromethyl Ketone Inhibitor, PDB code: 6ary was solved by J.Cheung, A.Mahmood, R.Kalathur, L.Lixuan, P.R.Carlier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.30 / 2.26
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 150.333, 150.333, 226.478, 90.00, 90.00, 120.00
R / Rfree (%) 16.2 / 18.6

Other elements in 6ary:

The structure of Crystal Structure of An Insecticide-Resistant Acetylcholinesterase Mutant From the Malaria Vector Anopheles Gambiae in Complex with A Difluoromethyl Ketone Inhibitor also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of An Insecticide-Resistant Acetylcholinesterase Mutant From the Malaria Vector Anopheles Gambiae in Complex with A Difluoromethyl Ketone Inhibitor (pdb code 6ary). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of An Insecticide-Resistant Acetylcholinesterase Mutant From the Malaria Vector Anopheles Gambiae in Complex with A Difluoromethyl Ketone Inhibitor, PDB code: 6ary:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6ary

Go back to Fluorine Binding Sites List in 6ary
Fluorine binding site 1 out of 4 in the Crystal Structure of An Insecticide-Resistant Acetylcholinesterase Mutant From the Malaria Vector Anopheles Gambiae in Complex with A Difluoromethyl Ketone Inhibitor


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 An Insecticide-Resistant Acetylcholinesterase Mutant From the Malaria Vector Anopheles Gambiae in Complex with A Difluoromethyl Ketone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:61.4
occ:1.00
 F14 A:BT7801 0.0 61.4 1.0
C13 A:BT7801 1.4 59.3 1.0
F15 A:BT7801 2.1 64.6 1.0
C11 A:BT7801 2.4 62.3 1.0
OG A:SER360 2.7 60.9 1.0
C08 A:BT7801 3.0 55.5 1.0
CZ A:PHE490 3.1 58.1 1.0
C09 A:BT7801 3.4 55.2 1.0
NE2 A:HIS600 3.4 65.2 1.0
CE2 A:PHE490 3.5 63.3 1.0
CZ A:PHE560 3.6 54.6 1.0
CE1 A:PHE560 3.6 59.4 1.0
O12 A:BT7801 3.6 62.8 1.0
OG A:SER280 4.0 61.6 1.0
CD2 A:HIS600 4.0 65.0 1.0
C07 A:BT7801 4.0 61.3 1.0
CB A:SER360 4.1 58.2 1.0
CE1 A:PHE490 4.2 61.0 1.0
CE1 A:HIS600 4.3 57.6 1.0
CZ A:PHE449 4.3 61.3 1.0
CE2 A:PHE449 4.4 57.7 1.0
CZ2 A:TRP393 4.5 55.1 1.0
CH2 A:TRP393 4.5 58.9 1.0
N10 A:BT7801 4.6 57.0 1.0
CD2 A:PHE490 4.8 57.5 1.0
N06 A:BT7801 4.8 65.8 1.0
CE2 A:TRP393 4.9 55.9 1.0
CE2 A:PHE560 4.9 57.9 1.0
N A:SER280 4.9 54.3 1.0
CA A:SER360 4.9 56.1 1.0
CA A:SER280 4.9 58.8 1.0
CZ3 A:TRP393 4.9 53.5 1.0
CB A:SER280 4.9 64.1 1.0
CD1 A:PHE560 4.9 59.6 1.0
N A:ALA361 5.0 54.7 1.0

Fluorine binding site 2 out of 4 in 6ary

Go back to Fluorine Binding Sites List in 6ary
Fluorine binding site 2 out of 4 in the Crystal Structure of An Insecticide-Resistant Acetylcholinesterase Mutant From the Malaria Vector Anopheles Gambiae in Complex with A Difluoromethyl Ketone Inhibitor


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 An Insecticide-Resistant Acetylcholinesterase Mutant From the Malaria Vector Anopheles Gambiae in Complex with A Difluoromethyl Ketone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:64.6
occ:1.00
 F15 A:BT7801 0.0 64.6 1.0
C13 A:BT7801 1.4 59.3 1.0
F14 A:BT7801 2.1 61.4 1.0
C11 A:BT7801 2.4 62.3 1.0
O12 A:BT7801 2.9 62.8 1.0
OG A:SER360 3.0 60.9 1.0
CH2 A:TRP393 3.1 58.9 1.0
CZ3 A:TRP393 3.1 53.5 1.0
CE2 A:PHE449 3.6 57.7 1.0
CZ2 A:TRP393 3.6 55.1 1.0
CE3 A:TRP393 3.7 56.7 1.0
CA A:SER280 3.7 58.8 1.0
C08 A:BT7801 3.7 55.5 1.0
N A:ALA361 3.7 54.7 1.0
OG A:SER280 3.9 61.6 1.0
N A:SER280 3.9 54.3 1.0
CE2 A:TRP393 4.1 55.9 1.0
CD2 A:TRP393 4.1 54.0 1.0
CB A:SER360 4.1 58.2 1.0
CZ A:PHE449 4.1 61.3 1.0
CB A:ALA361 4.2 51.2 1.0
CB A:SER280 4.2 64.1 1.0
CA A:ALA361 4.3 55.1 1.0
C A:SER360 4.4 54.8 1.0
C09 A:BT7801 4.4 55.2 1.0
CD2 A:PHE449 4.5 57.7 1.0
CA A:SER360 4.6 56.1 1.0
CE1 A:PHE560 4.6 59.4 1.0
C A:SER280 4.8 60.2 1.0
CZ A:PHE560 4.9 54.6 1.0
C07 A:BT7801 5.0 61.3 1.0
NE2 A:HIS600 5.0 65.2 1.0

Fluorine binding site 3 out of 4 in 6ary

Go back to Fluorine Binding Sites List in 6ary
Fluorine binding site 3 out of 4 in the Crystal Structure of An Insecticide-Resistant Acetylcholinesterase Mutant From the Malaria Vector Anopheles Gambiae in Complex with A Difluoromethyl Ketone Inhibitor


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 An Insecticide-Resistant Acetylcholinesterase Mutant From the Malaria Vector Anopheles Gambiae in Complex with A Difluoromethyl Ketone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:64.2
occ:1.00
 F14 B:BT7801 0.0 64.2 1.0
C13 B:BT7801 1.4 64.1 1.0
F15 B:BT7801 2.1 72.8 1.0
C11 B:BT7801 2.4 64.7 1.0
OG B:SER360 2.7 60.9 1.0
C08 B:BT7801 3.0 56.5 1.0
CZ B:PHE490 3.1 66.0 1.0
C09 B:BT7801 3.4 57.1 1.0
CE2 B:PHE490 3.4 63.0 1.0
NE2 B:HIS600 3.5 69.0 1.0
CZ B:PHE560 3.6 60.7 1.0
O12 B:BT7801 3.6 59.6 1.0
CE1 B:PHE560 3.7 57.1 1.0
OG B:SER280 4.0 70.5 1.0
CD2 B:HIS600 4.0 64.6 1.0
C07 B:BT7801 4.1 63.5 1.0
CB B:SER360 4.2 56.7 1.0
CE1 B:PHE490 4.2 57.7 1.0
CZ B:PHE449 4.2 63.2 1.0
CE2 B:PHE449 4.3 60.9 1.0
CE1 B:HIS600 4.4 61.4 1.0
CH2 B:TRP393 4.5 58.3 1.0
CZ2 B:TRP393 4.5 56.5 1.0
N10 B:BT7801 4.6 59.7 1.0
CD2 B:PHE490 4.7 66.5 1.0
CB B:SER280 4.8 60.8 1.0
CA B:SER280 4.8 54.3 1.0
CZ3 B:TRP393 4.8 58.0 1.0
N B:SER280 4.8 58.3 1.0
CE2 B:PHE560 4.9 57.5 1.0
CE2 B:TRP393 4.9 58.6 1.0
N06 B:BT7801 4.9 66.5 1.0
CA B:SER360 5.0 58.2 1.0
N B:ALA361 5.0 52.7 1.0

Fluorine binding site 4 out of 4 in 6ary

Go back to Fluorine Binding Sites List in 6ary
Fluorine binding site 4 out of 4 in the Crystal Structure of An Insecticide-Resistant Acetylcholinesterase Mutant From the Malaria Vector Anopheles Gambiae in Complex with A Difluoromethyl Ketone Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of An Insecticide-Resistant Acetylcholinesterase Mutant From the Malaria Vector Anopheles Gambiae in Complex with A Difluoromethyl Ketone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:72.8
occ:1.00
 F15 B:BT7801 0.0 72.8 1.0
C13 B:BT7801 1.4 64.1 1.0
F14 B:BT7801 2.1 64.2 1.0
C11 B:BT7801 2.4 64.7 1.0
O12 B:BT7801 2.8 59.6 1.0
OG B:SER360 3.1 60.9 1.0
CZ3 B:TRP393 3.1 58.0 1.0
CH2 B:TRP393 3.2 58.3 1.0
CE2 B:PHE449 3.5 60.9 1.0
CA B:SER280 3.6 54.3 1.0
CE3 B:TRP393 3.7 59.6 1.0
C08 B:BT7801 3.7 56.5 1.0
N B:ALA361 3.7 52.7 1.0
CZ2 B:TRP393 3.8 56.5 1.0
N B:SER280 3.8 58.3 1.0
OG B:SER280 3.8 70.5 1.0
CZ B:PHE449 4.0 63.2 1.0
CB B:SER280 4.1 60.8 1.0
CB B:ALA361 4.1 53.5 1.0
CD2 B:TRP393 4.2 58.5 1.0
CB B:SER360 4.2 56.7 1.0
CE2 B:TRP393 4.2 58.6 1.0
CA B:ALA361 4.3 57.6 1.0
C09 B:BT7801 4.3 57.1 1.0
C B:SER360 4.4 60.7 1.0
CD2 B:PHE449 4.4 59.2 1.0
CA B:SER360 4.7 58.2 1.0
C B:SER280 4.7 55.8 1.0
CE1 B:PHE560 4.7 57.1 1.0
CZ B:PHE560 4.9 60.7 1.0
C07 B:BT7801 5.0 63.5 1.0

Reference:

J.Cheung, A.Mahmood, R.Kalathur, L.Liu, P.R.Carlier. Structure of the G119S Mutant Acetylcholinesterase of the Malaria Vector Anopheles Gambiae Reveals Basis of Insecticide Resistance. Structure V. 26 130 2018.
ISSN: ISSN 1878-4186
PubMed: 29276037
DOI: 10.1016/J.STR.2017.11.021
Page generated: Thu Aug 1 17:42:40 2024

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