Chlorine in PDB 7q1m: Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2S)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide

Enzymatic activity of Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2S)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide

All present enzymatic activity of Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2S)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide:
3.1.1.8;

Protein crystallography data

The structure of Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2S)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide, PDB code: 7q1m was solved by X.Brazzolotto, D.Panek, A.Pasieka, B.Malawska, F.Nachon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 109.40 / 2.79
Space group I 4 2 2
Cell size a, b, c (Å), α, β, γ (°) 154.77, 154.77, 127.71, 90, 90, 90
R / Rfree (%) 17.2 / 23.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2S)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide (pdb code 7q1m). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2S)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide, PDB code: 7q1m:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 7q1m

Go back to Chlorine Binding Sites List in 7q1m
Chlorine binding site 1 out of 6 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2S)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2S)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl609

b:105.9
occ:1.00
 OH A:TYR385 3.0 89.5 1.0
CE2 A:TYR385 3.9 83.8 1.0
CZ A:TYR385 3.9 85.0 1.0
CD A:ARG347 4.6 92.6 1.0
NE1 A:TRP376 4.9 93.2 1.0
O A:HOH799 4.9 78.8 1.0

Chlorine binding site 2 out of 6 in 7q1m

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Chlorine binding site 2 out of 6 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2S)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2S)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl610

b:78.1
occ:1.00
 O A:HOH819 3.1 61.7 0.5
NE2 A:HIS372 3.7 64.9 0.6
CD2 A:HIS372 4.4 62.5 0.6
CE1 A:HIS372 4.5 65.7 0.6
CB A:PHE525 4.6 77.5 1.0
CA A:PHE521 4.7 66.0 1.0
CD2 A:PHE525 4.8 86.8 1.0
CD1 A:PHE521 4.8 64.5 1.0
N A:PHE521 4.9 61.1 1.0
CB A:PHE521 4.9 56.8 1.0

Chlorine binding site 3 out of 6 in 7q1m

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Chlorine binding site 3 out of 6 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2S)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2S)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl611

b:77.3
occ:1.00
 O A:HOH731 3.1 110.8 1.0
OH A:TYR420 3.2 62.2 1.0
CG A:LYS323 3.9 61.6 1.0
NH1 A:ARG515 3.9 69.2 1.0
O A:HOH796 4.0 70.2 1.0
CE A:LYS323 4.1 85.0 1.0
CD A:LYS323 4.3 62.6 1.0
CZ A:TYR420 4.3 65.9 1.0
NH2 A:ARG515 4.4 72.8 1.0
CE2 A:TYR420 4.5 64.5 1.0
CZ A:ARG515 4.5 73.7 1.0

Chlorine binding site 4 out of 6 in 7q1m

Go back to Chlorine Binding Sites List in 7q1m
Chlorine binding site 4 out of 6 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2S)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2S)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl612

b:82.2
occ:1.00
 O A:HOH731 3.2 110.8 1.0
N A:ARG515 3.2 60.2 1.0
CA A:ARG515 3.6 62.2 1.0
NH1 A:ARG515 3.9 69.2 1.0
CG A:ARG515 4.4 59.8 1.0
C A:LEU514 4.4 59.2 1.0
CD A:ARG515 4.4 61.2 1.0
CD1 A:LEU514 4.4 45.0 1.0
NE2 A:GLN518 4.5 79.1 1.0
CB A:ARG515 4.6 59.0 1.0
CA A:LEU514 4.6 51.6 1.0
C A:ARG515 4.7 57.1 1.0
N A:ALA516 4.8 60.1 1.0
OE1 A:GLN518 4.8 70.1 1.0

Chlorine binding site 5 out of 6 in 7q1m

Go back to Chlorine Binding Sites List in 7q1m
Chlorine binding site 5 out of 6 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2S)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2S)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl613

b:91.8
occ:1.00
 CE1 A:HIS77 3.3 65.7 1.0
CL A:CL614 3.6 227.7 1.0
CE A:MET81 3.8 71.6 1.0
NE2 A:HIS77 4.0 68.4 1.0
ND1 A:HIS126 4.0 82.8 1.0
CG1 A:VAL127 4.0 51.1 1.0
ND1 A:HIS77 4.4 67.5 1.0
CE1 A:HIS126 4.4 80.4 1.0
OE1 A:GLU443 4.8 95.4 1.0
O A:HOH810 4.8 70.8 1.0
SD A:MET81 4.9 76.0 1.0
CB A:MET81 4.9 63.0 1.0

Chlorine binding site 6 out of 6 in 7q1m

Go back to Chlorine Binding Sites List in 7q1m
Chlorine binding site 6 out of 6 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2S)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2S)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2,2- Diphenylacetamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl614

b:227.7
occ:1.00
 OE1 A:GLU443 3.1 95.4 1.0
O A:LYS427 3.5 98.7 1.0
OE2 A:GLU443 3.6 92.2 1.0
CL A:CL613 3.6 91.8 1.0
CD A:GLU443 3.7 85.9 1.0
C A:LYS427 4.3 89.9 1.0
CE A:MET81 4.3 71.6 1.0
CB A:LYS427 4.3 86.4 1.0
OH A:TYR456 4.4 76.3 1.0
CD A:PRO429 4.5 68.8 1.0
CE1 A:TYR440 4.6 58.0 1.0
CD1 A:TYR440 4.8 69.0 1.0
SD A:MET81 4.8 76.0 1.0
CE A:LYS427 4.8 88.8 1.0
CG A:PRO429 4.9 68.3 1.0
OG A:SER425 4.9 70.8 1.0
CE1 A:HIS77 4.9 65.7 1.0
N A:LEU428 4.9 87.9 1.0
CA A:LYS427 5.0 78.8 1.0

Reference:

X.Brazzolotto, D.Panek, A.Pasieka, B.Malawska, F.Nachon. Crystal Structure of Human Butyrylcholinesterase in Complex with N-[(2S)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-2, 2-Diphenylacetamide To Be Published.
Page generated: Tue Jul 30 02:58:00 2024

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