Chlorine in PDB 6rua: Structure of Recombinant Human Butyrylcholinesterase in Complex with A Coumarin-Based Fluorescent Probe Linked to Sulfonamide Type Inhibitor.

Enzymatic activity of Structure of Recombinant Human Butyrylcholinesterase in Complex with A Coumarin-Based Fluorescent Probe Linked to Sulfonamide Type Inhibitor.

All present enzymatic activity of Structure of Recombinant Human Butyrylcholinesterase in Complex with A Coumarin-Based Fluorescent Probe Linked to Sulfonamide Type Inhibitor.:
3.1.1.8;

Protein crystallography data

The structure of Structure of Recombinant Human Butyrylcholinesterase in Complex with A Coumarin-Based Fluorescent Probe Linked to Sulfonamide Type Inhibitor., PDB code: 6rua was solved by N.Coquelle, D.Knez, B.Brus, S.Gobec, J.P.Colletier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.93 / 2.75
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 76.290, 80.200, 231.350, 90.00, 90.00, 90.00
R / Rfree (%) 18.1 / 23.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Recombinant Human Butyrylcholinesterase in Complex with A Coumarin-Based Fluorescent Probe Linked to Sulfonamide Type Inhibitor. (pdb code 6rua). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Structure of Recombinant Human Butyrylcholinesterase in Complex with A Coumarin-Based Fluorescent Probe Linked to Sulfonamide Type Inhibitor., PDB code: 6rua:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 6rua

Go back to Chlorine Binding Sites List in 6rua
Chlorine binding site 1 out of 5 in the Structure of Recombinant Human Butyrylcholinesterase in Complex with A Coumarin-Based Fluorescent Probe Linked to Sulfonamide Type Inhibitor.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Recombinant Human Butyrylcholinesterase in Complex with A Coumarin-Based Fluorescent Probe Linked to Sulfonamide Type Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl620

b:93.6
occ:1.00
 NH1 A:ARG386 3.4 55.7 1.0
CB A:ASN342 4.0 73.1 1.0
CZ A:ARG386 4.3 56.0 1.0
NH2 A:ARG386 4.3 50.6 1.0
CB A:TRP433 4.6 52.4 1.0
OE2 A:GLU383 4.8 69.2 1.0
CG A:GLU383 4.8 70.4 1.0
ND2 A:ASN342 4.9 66.6 1.0
O A:ASN342 4.9 62.6 1.0
CA A:ASN342 5.0 73.5 1.0
CG A:ASN342 5.0 78.6 1.0

Chlorine binding site 2 out of 5 in 6rua

Go back to Chlorine Binding Sites List in 6rua
Chlorine binding site 2 out of 5 in the Structure of Recombinant Human Butyrylcholinesterase in Complex with A Coumarin-Based Fluorescent Probe Linked to Sulfonamide Type Inhibitor.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Recombinant Human Butyrylcholinesterase in Complex with A Coumarin-Based Fluorescent Probe Linked to Sulfonamide Type Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl622

b:55.0
occ:1.00
 OE1 A:GLU197 3.8 33.8 1.0
N A:GLY116 3.8 32.7 1.0
CA A:GLY116 4.0 29.4 1.0
O A:HOH701 4.0 46.6 1.0
C A:GLY115 4.1 34.6 1.0
O A:GLY115 4.5 30.0 1.0
O A:HOH742 4.6 29.1 1.0
O A:HOH764 4.6 35.1 1.0
CE3 A:TRP82 4.6 39.7 1.0
CB A:SER198 4.7 32.6 1.0
OG A:SER198 4.8 35.9 1.0
CA A:GLY115 4.8 31.5 1.0
CD A:GLU197 4.8 38.7 1.0
CZ3 A:TRP82 4.8 36.2 1.0
NE2 A:HIS438 4.9 39.3 1.0
OE2 A:GLU197 4.9 29.9 1.0
CD2 A:HIS438 5.0 35.6 1.0

Chlorine binding site 3 out of 5 in 6rua

Go back to Chlorine Binding Sites List in 6rua
Chlorine binding site 3 out of 5 in the Structure of Recombinant Human Butyrylcholinesterase in Complex with A Coumarin-Based Fluorescent Probe Linked to Sulfonamide Type Inhibitor.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Recombinant Human Butyrylcholinesterase in Complex with A Coumarin-Based Fluorescent Probe Linked to Sulfonamide Type Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl619

b:84.3
occ:1.00
 NH2 B:ARG242 3.9 47.9 1.0
NH1 B:ARG242 3.9 51.5 1.0
OE2 B:GLU238 4.1 62.3 1.0
O B:VAL288 4.2 34.4 1.0
OG1 B:THR234 4.2 61.7 1.0
O B:VAL233 4.2 45.6 1.0
O B:PRO230 4.3 50.7 1.0
CZ B:ARG242 4.4 48.0 1.0
O B:TRP231 4.5 42.0 1.0
O B:HOH730 4.5 50.2 1.0
CA B:TRP231 4.6 34.9 1.0
CA B:THR234 4.7 44.4 1.0
C B:TRP231 4.7 37.9 1.0
C B:VAL233 4.7 48.1 1.0
CB B:VAL288 4.8 28.6 1.0
N B:THR234 4.9 44.3 1.0
CB B:THR234 4.9 52.1 1.0
N B:VAL288 4.9 35.1 1.0
CD B:GLU238 5.0 73.9 1.0

Chlorine binding site 4 out of 5 in 6rua

Go back to Chlorine Binding Sites List in 6rua
Chlorine binding site 4 out of 5 in the Structure of Recombinant Human Butyrylcholinesterase in Complex with A Coumarin-Based Fluorescent Probe Linked to Sulfonamide Type Inhibitor.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Recombinant Human Butyrylcholinesterase in Complex with A Coumarin-Based Fluorescent Probe Linked to Sulfonamide Type Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl621

b:51.3
occ:1.00
 O B:HOH789 2.2 55.7 0.9
OE1 B:GLU197 3.6 31.6 1.0
O B:HOH720 4.0 41.9 1.0
N B:GLY116 4.0 27.3 1.0
CA B:GLY116 4.4 26.7 1.0
C B:GLY115 4.4 31.5 1.0
CD B:GLU197 4.5 34.8 1.0
OE2 B:GLU197 4.5 27.1 1.0
CE3 B:TRP82 4.5 40.0 1.0
CZ3 B:TRP82 4.5 39.9 1.0
NE2 B:HIS438 4.5 31.4 1.0
O B:HOH731 4.6 35.5 1.0
CB B:SER198 4.6 30.0 1.0
C19 B:KJT620 4.7 56.6 0.8
CD2 B:HIS438 4.8 25.1 1.0
O B:GLY115 4.8 31.1 1.0
O B:HOH722 4.8 32.1 1.0
OG B:SER198 4.8 31.7 1.0
CA B:GLY115 4.9 31.5 1.0
CD2 B:TRP82 4.9 36.7 1.0
OH B:TYR128 4.9 35.3 1.0
CH2 B:TRP82 5.0 34.1 1.0
O B:HOH742 5.0 34.4 1.0

Chlorine binding site 5 out of 5 in 6rua

Go back to Chlorine Binding Sites List in 6rua
Chlorine binding site 5 out of 5 in the Structure of Recombinant Human Butyrylcholinesterase in Complex with A Coumarin-Based Fluorescent Probe Linked to Sulfonamide Type Inhibitor.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of Recombinant Human Butyrylcholinesterase in Complex with A Coumarin-Based Fluorescent Probe Linked to Sulfonamide Type Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl622

b:70.3
occ:1.00
 O B:HOH790 3.2 58.1 1.0
NH2 B:ARG42 3.4 44.0 1.0
O B:LYS267 3.5 48.1 1.0
CD B:PRO269 3.6 45.4 1.0
O B:HOH758 4.0 44.7 1.0
CA B:ASP268 4.1 52.5 1.0
C B:LYS267 4.2 46.3 1.0
CZ B:ARG42 4.3 44.5 1.0
NH1 B:ARG42 4.4 39.1 1.0
CG B:PRO269 4.4 45.7 1.0
N B:ASP268 4.5 43.3 1.0
N B:PRO269 4.5 38.0 1.0
OD1 B:ASP268 4.7 70.8 1.0
O B:ARG265 4.7 54.6 1.0
O B:HOH712 4.7 50.3 1.0
C B:ASP268 4.8 48.3 1.0
OE2 B:GLU90 4.8 41.7 1.0
CG B:ASP268 4.9 73.1 1.0
O B:HOH724 5.0 50.1 1.0

Reference:

S.Pajk, D.Knez, U.Kosak, M.Zorovic, X.Brazzolotto, N.Coquelle, F.Nachon, J.P.Colletier, M.Zivin, J.Stojan, S.Gobec. Development of Potent Reversible Selective Inhibitors of Butyrylcholinesterase As Fluorescent Probes. J Enzyme Inhib Med Chem V. 35 498 2020.
ISSN: ESSN 1475-6374
PubMed: 31914836
DOI: 10.1080/14756366.2019.1710502
Page generated: Sat Dec 12 13:37:26 2020

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