Chlorine in PDB 7q1p: Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-3,3- Diphenylpropanamide

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

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

Protein crystallography data

The structure of Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-3,3- Diphenylpropanamide, PDB code: 7q1p 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) 50.00 / 2.35
Space group I 4 2 2
Cell size a, b, c (Å), α, β, γ (°) 154.11, 154.11, 135.22, 90, 90, 90
R / Rfree (%) 17.2 / 22.4

Other elements in 7q1p:

The structure of Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-3,3- Diphenylpropanamide also contains other interesting chemical elements:

Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-3,3- Diphenylpropanamide (pdb code 7q1p). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-3,3- Diphenylpropanamide, PDB code: 7q1p:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 7q1p

Go back to Chlorine Binding Sites List in 7q1p
Chlorine binding site 1 out of 8 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-3,3- Diphenylpropanamide


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- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-3,3- Diphenylpropanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl614

b:111.2
occ:1.00
 NH1 A:ARG386 3.1 62.7 1.0
NH2 A:ARG386 3.6 65.5 1.0
CZ A:ARG386 3.8 63.8 1.0
CG A:GLU383 4.2 82.6 1.0
CB A:ASN342 4.2 68.1 1.0
OE2 A:GLU383 4.4 91.3 1.0
O A:HOH798 4.4 67.0 1.0
CB A:TRP433 4.6 61.5 1.0
ND2 A:ASN342 4.7 81.6 1.0
CD A:GLU383 4.7 86.3 1.0
O A:ASN342 4.9 64.6 1.0
CG A:ASN342 4.9 77.8 1.0

Chlorine binding site 2 out of 8 in 7q1p

Go back to Chlorine Binding Sites List in 7q1p
Chlorine binding site 2 out of 8 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-3,3- Diphenylpropanamide


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- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-3,3- Diphenylpropanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl615

b:90.8
occ:1.00
 CD2 A:HIS372 2.9 69.3 1.0
CG A:HIS372 3.6 69.4 1.0
CB A:HIS372 3.7 64.5 1.0
CD2 A:PHE371 3.9 66.7 1.0
CA A:HIS372 4.0 64.0 1.0
NE2 A:HIS372 4.1 69.7 1.0
CE2 A:PHE371 4.2 71.5 1.0
CD1 A:PHE521 4.3 58.8 1.0
O A:HOH703 4.4 81.4 1.0
N A:HIS372 4.5 59.1 1.0
CE1 A:PHE521 4.7 57.8 1.0
O A:SER368 4.9 59.6 1.0
ND1 A:HIS372 4.9 68.6 1.0

Chlorine binding site 3 out of 8 in 7q1p

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Chlorine binding site 3 out of 8 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-3,3- Diphenylpropanamide


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- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-3,3- Diphenylpropanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl616

b:105.3
occ:1.00
 OH A:TYR385 3.3 82.5 1.0
NE1 A:TRP376 3.5 81.0 1.0
CZ A:TYR385 4.0 77.9 1.0
CE2 A:TYR385 4.0 69.0 1.0
CD1 A:TRP376 4.1 82.7 1.0
CE2 A:TRP376 4.6 76.0 1.0
O A:ASP379 4.8 104.6 1.0

Chlorine binding site 4 out of 8 in 7q1p

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Chlorine binding site 4 out of 8 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-3,3- Diphenylpropanamide


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- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-3,3- Diphenylpropanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl617

b:82.7
occ:1.00
 OH A:TYR420 3.2 56.8 1.0
NA A:NA613 3.5 89.1 1.0
O A:HOH807 3.7 64.8 1.0
NH1 A:ARG515 3.9 61.4 1.0
CZ A:TYR420 4.3 55.2 1.0
CD A:LYS323 4.3 59.1 1.0
NZ A:LYS323 4.4 72.3 1.0
CG A:LYS323 4.5 55.0 1.0
CE2 A:TYR420 4.5 56.9 1.0
NH2 A:ARG515 4.5 52.7 1.0
CZ A:ARG515 4.6 59.1 1.0
CE A:LYS323 4.6 63.1 1.0
O A:HOH821 4.8 68.2 1.0

Chlorine binding site 5 out of 8 in 7q1p

Go back to Chlorine Binding Sites List in 7q1p
Chlorine binding site 5 out of 8 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-3,3- Diphenylpropanamide


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- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-3,3- Diphenylpropanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl618

b:82.2
occ:1.00
 NA A:NA613 2.9 89.1 1.0
N A:ARG515 3.7 55.2 1.0
CA A:ARG515 3.9 53.3 1.0
NH1 A:ARG515 3.9 61.4 1.0
CD A:ARG515 4.2 58.0 1.0
CG A:ARG515 4.3 55.5 1.0
NE2 A:GLN518 4.4 50.6 1.0
CB A:ARG515 4.7 54.6 1.0
OE1 A:GLN518 4.8 65.3 1.0
C A:LEU514 4.9 50.7 1.0
O A:HOH761 4.9 61.1 1.0
CD1 A:LEU514 4.9 52.0 1.0
CZ A:ARG515 4.9 59.1 1.0
CD A:GLN518 5.0 58.9 1.0

Chlorine binding site 6 out of 8 in 7q1p

Go back to Chlorine Binding Sites List in 7q1p
Chlorine binding site 6 out of 8 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-3,3- Diphenylpropanamide


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- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-3,3- Diphenylpropanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl619

b:92.2
occ:1.00
 O A:HOH815 3.2 72.9 1.0
OG1 A:THR488 3.4 82.5 1.0
N A:THR488 3.4 83.8 1.0
CB A:THR508 3.8 88.9 1.0
CA A:SER487 3.8 80.3 1.0
C A:SER487 4.0 84.8 1.0
CG2 A:THR508 4.2 81.5 1.0
O A:THR508 4.2 92.2 1.0
CB A:SER487 4.3 73.8 1.0
CB A:THR488 4.3 79.4 1.0
N A:THR508 4.4 95.5 1.0
CA A:THR488 4.5 78.7 1.0
O A:HOH727 4.6 66.0 1.0
CA A:THR508 4.6 89.8 1.0
OG1 A:THR508 4.6 86.5 1.0
O A:GLN486 4.7 89.6 1.0
OG A:SER487 4.8 78.6 1.0
C A:THR508 4.9 88.1 1.0
N A:SER487 5.0 82.4 1.0

Chlorine binding site 7 out of 8 in 7q1p

Go back to Chlorine Binding Sites List in 7q1p
Chlorine binding site 7 out of 8 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-3,3- Diphenylpropanamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-3,3- Diphenylpropanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl620

b:91.3
occ:1.00
 O A:HOH842 2.9 93.6 1.0
O A:HOH843 3.2 75.2 1.0
N A:GLU432 3.3 70.6 1.0
O A:HOH798 3.6 67.0 1.0
CB A:GLU432 3.8 75.3 1.0
CA A:PRO431 3.9 61.1 1.0
CB A:PRO431 3.9 58.3 1.0
C A:PRO431 4.1 63.3 1.0
O A:HOH830 4.2 75.9 1.0
CA A:GLU432 4.2 68.2 1.0
CD A:GLU432 4.8 103.1 1.0
CG A:GLU432 4.9 84.0 1.0
OE2 A:GLU432 4.9 106.2 1.0

Chlorine binding site 8 out of 8 in 7q1p

Go back to Chlorine Binding Sites List in 7q1p
Chlorine binding site 8 out of 8 in the Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-3,3- Diphenylpropanamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Human Butyrylcholinesterase in Complex with N- [(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-3,3- Diphenylpropanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl621

b:99.6
occ:1.00
 O A:HOH844 3.3 75.7 1.0
CD2 A:LEU236 3.4 83.9 1.0
N A:LEU236 3.5 77.9 1.0
CB A:LEU236 4.1 81.3 1.0
O A:HOH702 4.1 70.2 1.0
CA A:SER235 4.1 74.5 1.0
CB A:SER235 4.3 75.6 1.0
CG A:LEU236 4.3 88.0 1.0
CG A:MET302 4.3 70.5 1.0
C A:SER235 4.4 75.7 1.0
SD A:MET302 4.4 87.5 1.0
CA A:LEU236 4.4 78.4 1.0
CE A:MET302 4.7 87.1 1.0
CG2 A:VAL294 4.9 65.7 1.0

Reference:

X.Brazzolotto, D.Panek, A.Pasieka, B.Malawska, F.Nachon. Crystal Structure of Human Butyrylcholinesterase in Complex with N-[(2R)-3-[(Cyclohexylmethyl)Amino]-2-Hydroxypropyl]-3, 3-Diphenylpropanamide To Be Published.
Page generated: Tue Jul 30 02:58:47 2024

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