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Chlorine in PDB 4re6: Acylaminoacyl Peptidase Complexed with A Chloromethylketone Inhibitor

Enzymatic activity of Acylaminoacyl Peptidase Complexed with A Chloromethylketone Inhibitor

All present enzymatic activity of Acylaminoacyl Peptidase Complexed with A Chloromethylketone Inhibitor:
3.4.19.1;

Protein crystallography data

The structure of Acylaminoacyl Peptidase Complexed with A Chloromethylketone Inhibitor, PDB code: 4re6 was solved by D.K.Menyhard, Z.Orgovan, Z.Szeltner, I.Szamosi, V.Harmat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.85 / 2.55
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 71.580, 97.300, 99.160, 105.15, 103.96, 100.26
R / Rfree (%) 21.2 / 26

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Acylaminoacyl Peptidase Complexed with A Chloromethylketone Inhibitor (pdb code 4re6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Acylaminoacyl Peptidase Complexed with A Chloromethylketone Inhibitor, PDB code: 4re6:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 4re6

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Chlorine binding site 1 out of 6 in the Acylaminoacyl Peptidase Complexed with A Chloromethylketone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Acylaminoacyl Peptidase Complexed with A Chloromethylketone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:38.4
occ:1.00
 O A:ARG345 3.6 35.7 1.0
O A:HOH768 4.2 16.7 1.0
CE3 A:TRP407 4.3 30.4 1.0
CD2 A:TRP407 4.3 28.7 1.0
CZ3 A:TRP337 4.4 40.9 1.0
CG A:TRP407 4.5 28.5 1.0
CB A:TYR403 4.7 32.1 1.0
CZ3 A:TRP407 4.7 30.7 1.0
CE2 A:TRP407 4.7 27.9 1.0
C A:ARG345 4.8 37.1 1.0
CB A:TRP407 4.8 28.2 1.0
O A:TYR403 4.9 28.6 1.0

Chlorine binding site 2 out of 6 in 4re6

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Chlorine binding site 2 out of 6 in the Acylaminoacyl Peptidase Complexed with A Chloromethylketone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Acylaminoacyl Peptidase Complexed with A Chloromethylketone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl603

b:39.8
occ:1.00
 CD2 A:LEU106 4.1 35.6 1.0
O A:HOH756 4.1 46.2 1.0
CD2 A:LEU139 4.2 35.6 1.0
NH1 A:ARG76 4.3 30.6 1.0
CG A:LEU139 4.3 37.2 1.0
CG2 A:VAL124 4.7 29.0 1.0
CZ A:ARG76 4.7 32.6 1.0
NH2 A:ARG76 4.7 33.8 1.0
CD1 A:LEU106 4.8 36.1 1.0
O A:LEU139 4.9 42.2 1.0
NZ A:LYS94 4.9 60.6 1.0

Chlorine binding site 3 out of 6 in 4re6

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Chlorine binding site 3 out of 6 in the Acylaminoacyl Peptidase Complexed with A Chloromethylketone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Acylaminoacyl Peptidase Complexed with A Chloromethylketone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:40.0
occ:1.00
 O B:ALA388 3.2 27.6 1.0
C B:ALA388 3.7 27.9 1.0
CA B:ALA388 3.7 27.5 1.0
NH2 B:ARG579 3.9 34.2 1.0
CG1 B:ILE12 3.9 28.0 1.0
CD1 B:ILE12 4.1 27.7 1.0
O B:HOH796 4.2 16.0 1.0
CB B:ALA388 4.3 29.0 1.0
O B:ALA387 4.5 27.2 1.0
N B:GLY389 4.8 27.9 1.0
CZ B:ARG11 4.9 39.1 1.0
NH1 B:ARG11 4.9 39.9 1.0
N B:ALA388 4.9 26.4 1.0
CZ B:ARG579 5.0 36.5 1.0

Chlorine binding site 4 out of 6 in 4re6

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Chlorine binding site 4 out of 6 in the Acylaminoacyl Peptidase Complexed with A Chloromethylketone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Acylaminoacyl Peptidase Complexed with A Chloromethylketone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:35.9
occ:1.00
 OG B:SER301 3.4 28.4 1.0
OG1 B:THR304 3.6 29.3 1.0
O B:GLN282 3.7 31.9 1.0
O B:HOH728 3.8 16.2 1.0
CE1 B:HIS299 3.9 22.3 1.0
OG B:SER303 3.9 29.0 1.0
CB B:SER301 4.0 27.7 1.0
NE2 B:HIS299 4.3 22.7 1.0
CB B:THR304 4.6 28.7 1.0
C B:GLN282 4.8 30.3 1.0

Chlorine binding site 5 out of 6 in 4re6

Go back to Chlorine Binding Sites List in 4re6
Chlorine binding site 5 out of 6 in the Acylaminoacyl Peptidase Complexed with A Chloromethylketone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Acylaminoacyl Peptidase Complexed with A Chloromethylketone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl602

b:51.6
occ:1.00
 O C:HOH745 4.0 28.2 1.0
CZ C:PHE488 4.1 37.6 1.0
CE1 C:PHE488 4.2 40.3 1.0
O31 C:Y3A601 4.3 47.6 1.0
CE2 C:PHE488 4.4 39.6 1.0
C13 C:Y3A601 4.4 46.7 1.0
N3 C:Y3A601 4.5 44.9 1.0
CA3 C:Y3A601 4.5 45.5 1.0
CD1 C:PHE488 4.5 38.9 1.0
CD2 C:PHE153 4.6 45.8 1.0
CE2 C:PHE169 4.6 23.3 1.0
CZ C:PHE169 4.6 24.1 1.0
CE2 C:PHE153 4.7 43.9 1.0
CD2 C:PHE371 4.8 27.9 1.0
CD2 C:PHE169 4.8 24.1 1.0
CD2 C:PHE488 4.8 35.6 1.0
CG C:PHE153 4.8 45.1 1.0
CE1 C:PHE169 4.8 25.1 1.0
CG C:PHE488 4.9 35.5 1.0
CZ C:PHE153 4.9 45.2 1.0
CG C:PHE169 4.9 24.7 1.0
CD1 C:PHE169 5.0 26.0 1.0

Chlorine binding site 6 out of 6 in 4re6

Go back to Chlorine Binding Sites List in 4re6
Chlorine binding site 6 out of 6 in the Acylaminoacyl Peptidase Complexed with A Chloromethylketone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Acylaminoacyl Peptidase Complexed with A Chloromethylketone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl603

b:44.5
occ:1.00
 O C:ARG345 3.8 24.0 1.0
CD2 C:TRP407 4.2 23.3 1.0
CE3 C:TRP407 4.3 23.8 1.0
CZ3 C:TRP337 4.4 22.4 1.0
CG C:TRP407 4.5 23.8 1.0
CB C:TYR403 4.6 23.5 1.0
CE2 C:TRP407 4.7 22.2 1.0
CB C:TRP407 4.7 25.4 1.0
CZ3 C:TRP407 4.8 23.7 1.0
O C:TYR403 4.8 25.9 1.0
C C:ARG345 5.0 22.1 1.0

Reference:

D.K.Menyhard, Z.Orgovan, Z.Szeltner, I.Szamosi, V.Harmat. Catalytically Distinct States Captured in A Crystal Lattice: the Substrate-Bound and Scavenger States of Acylaminoacyl Peptidase and Their Implications For Functionality Acta Crystallogr.,Sect.D V. 71 2015.
ISSN: ESSN 1399-0047
DOI: 10.1107/S1399004714026819
Page generated: Fri Jul 11 21:19:56 2025

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