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Chlorine in PDB 2quy: Truncated Mutant ASN175ALA of Penicillin V Acylase From Bacillus Sphaericus

Enzymatic activity of Truncated Mutant ASN175ALA of Penicillin V Acylase From Bacillus Sphaericus

All present enzymatic activity of Truncated Mutant ASN175ALA of Penicillin V Acylase From Bacillus Sphaericus:
3.5.1.11;

Protein crystallography data

The structure of Truncated Mutant ASN175ALA of Penicillin V Acylase From Bacillus Sphaericus, PDB code: 2quy was solved by M.C.Pathak, J.Brannigan, G.G.Dodson, C.G.Suresh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 47.286, 379.383, 102.013, 90.00, 93.51, 90.00
R / Rfree (%) 17.5 / 20.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Truncated Mutant ASN175ALA of Penicillin V Acylase From Bacillus Sphaericus (pdb code 2quy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Truncated Mutant ASN175ALA of Penicillin V Acylase From Bacillus Sphaericus, PDB code: 2quy:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 2quy

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Chlorine binding site 1 out of 8 in the Truncated Mutant ASN175ALA of Penicillin V Acylase From Bacillus Sphaericus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Truncated Mutant ASN175ALA of Penicillin V Acylase From Bacillus Sphaericus within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl336

b:23.9
occ:1.00
 O B:HOH519 2.7 20.0 1.0
NH1 A:ARG228 3.3 15.2 1.0
N B:GLN212 3.3 13.9 1.0
NH2 A:ARG228 3.6 19.9 1.0
O A:HOH526 3.8 29.6 1.0
CA B:GLY211 3.8 14.4 1.0
CD A:PRO225 3.9 12.5 1.0
CG A:PRO225 3.9 12.7 1.0
CZ A:ARG228 3.9 15.0 1.0
C B:GLY211 4.1 13.9 1.0
CB B:GLN212 4.2 15.4 1.0
CA B:GLN212 4.2 13.5 1.0
O B:GLN212 4.3 14.1 1.0
CB A:ALA175 4.3 13.4 1.0
CB A:PRO225 4.4 12.0 1.0
CG B:GLN212 4.4 18.4 1.0
O B:HOH496 4.5 21.4 1.0
C B:GLN212 4.6 14.6 1.0
N A:PRO225 4.7 12.1 1.0
N B:GLY211 4.9 13.9 1.0
OD2 A:ASP274 5.0 22.9 1.0

Chlorine binding site 2 out of 8 in 2quy

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Chlorine binding site 2 out of 8 in the Truncated Mutant ASN175ALA of Penicillin V Acylase From Bacillus Sphaericus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Truncated Mutant ASN175ALA of Penicillin V Acylase From Bacillus Sphaericus within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl336

b:24.8
occ:1.00
 O A:HOH520 2.6 26.7 1.0
NH1 B:ARG228 3.2 16.3 1.0
N A:GLN212 3.2 13.4 1.0
NH2 B:ARG228 3.5 14.8 1.0
CZ B:ARG228 3.8 16.5 1.0
CA A:GLY211 3.8 12.4 1.0
CG B:PRO225 3.8 11.9 1.0
CD B:PRO225 3.8 13.4 1.0
C A:GLY211 4.0 13.3 1.0
O B:HOH497 4.2 26.8 1.0
CA A:GLN212 4.2 14.2 1.0
CB A:GLN212 4.2 15.1 1.0
CB B:ALA175 4.3 12.1 1.0
O A:GLN212 4.3 14.9 1.0
O A:HOH514 4.4 13.3 1.0
CB B:PRO225 4.5 14.5 1.0
CG A:GLN212 4.5 14.7 1.0
O B:HOH507 4.5 35.9 1.0
N B:PRO225 4.6 12.2 1.0
C A:GLN212 4.6 14.1 1.0
O A:HOH523 4.6 28.1 1.0
N A:GLY211 4.9 12.7 1.0
CA B:PRO225 4.9 12.9 1.0
O B:PHE223 5.0 11.9 1.0

Chlorine binding site 3 out of 8 in 2quy

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Chlorine binding site 3 out of 8 in the Truncated Mutant ASN175ALA of Penicillin V Acylase From Bacillus Sphaericus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Truncated Mutant ASN175ALA of Penicillin V Acylase From Bacillus Sphaericus within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl336

b:24.2
occ:1.00
 O C:HOH499 2.6 30.6 1.0
O D:HOH468 2.9 24.9 1.0
NH1 C:ARG228 3.2 13.9 1.0
N D:GLN212 3.2 14.6 1.0
O C:HOH488 3.3 30.7 1.0
NH2 C:ARG228 3.5 15.8 1.0
CG C:PRO225 3.8 12.5 1.0
CA D:GLY211 3.8 14.3 1.0
CZ C:ARG228 3.8 14.8 1.0
CD C:PRO225 3.9 12.5 1.0
C D:GLY211 4.0 14.6 1.0
CB D:GLN212 4.0 14.7 1.0
CA D:GLN212 4.1 14.7 1.0
O D:GLN212 4.3 14.7 1.0
CB C:ALA175 4.3 12.6 1.0
CG D:GLN212 4.4 17.2 1.0
CB C:PRO225 4.4 12.0 1.0
O D:HOH406 4.6 16.1 1.0
C D:GLN212 4.6 15.0 1.0
N C:PRO225 4.6 12.6 1.0
O D:HOH477 4.6 27.4 1.0
N D:GLY211 4.8 13.7 1.0
CA C:PRO225 4.9 12.1 1.0
O C:PHE223 5.0 11.4 1.0

Chlorine binding site 4 out of 8 in 2quy

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Chlorine binding site 4 out of 8 in the Truncated Mutant ASN175ALA of Penicillin V Acylase From Bacillus Sphaericus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Truncated Mutant ASN175ALA of Penicillin V Acylase From Bacillus Sphaericus within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl337

b:23.5
occ:1.00
 O C:HOH444 2.9 26.3 1.0
NH1 D:ARG228 3.2 17.2 1.0
O D:HOH441 3.2 27.5 1.0
N C:GLN212 3.3 13.5 1.0
NH2 D:ARG228 3.6 16.6 1.0
CZ D:ARG228 3.8 18.1 1.0
CD D:PRO225 3.9 13.9 1.0
CA C:GLY211 3.9 13.2 1.0
O D:HOH502 4.0 33.4 1.0
CG D:PRO225 4.0 13.8 1.0
C C:GLY211 4.1 14.1 1.0
CB C:GLN212 4.1 13.1 1.0
CA C:GLN212 4.2 13.8 1.0
CB D:ALA175 4.2 13.0 1.0
O C:GLN212 4.3 14.2 1.0
CG C:GLN212 4.3 16.5 1.0
CB D:PRO225 4.4 12.2 1.0
O C:HOH443 4.5 17.6 1.0
N D:PRO225 4.6 12.8 1.0
C C:GLN212 4.6 14.3 1.0
O C:HOH445 4.6 24.0 1.0
O D:PHE223 4.8 11.7 1.0
N C:GLY211 4.9 13.9 1.0
CA D:PRO225 4.9 12.7 1.0

Chlorine binding site 5 out of 8 in 2quy

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Chlorine binding site 5 out of 8 in the Truncated Mutant ASN175ALA of Penicillin V Acylase From Bacillus Sphaericus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Truncated Mutant ASN175ALA of Penicillin V Acylase From Bacillus Sphaericus within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl336

b:23.8
occ:1.00
 O F:HOH429 2.7 20.5 1.0
O E:HOH486 3.2 30.9 1.0
NH1 E:ARG228 3.2 15.9 1.0
N F:GLN212 3.3 13.1 1.0
NH2 E:ARG228 3.5 15.7 1.0
CG E:PRO225 3.6 15.7 1.0
CZ E:ARG228 3.8 16.8 1.0
CD E:PRO225 3.9 12.9 1.0
CA F:GLY211 3.9 13.3 1.0
C F:GLY211 4.1 12.8 1.0
O E:HOH529 4.1 28.4 1.0
CB F:GLN212 4.1 14.3 1.0
CA F:GLN212 4.2 13.8 1.0
CB E:ALA175 4.2 13.9 1.0
O F:GLN212 4.3 13.0 1.0
CB E:PRO225 4.3 14.4 1.0
CG F:GLN212 4.4 14.2 1.0
N E:PRO225 4.5 13.2 1.0
O F:HOH337 4.6 16.0 1.0
O F:HOH428 4.6 27.6 1.0
C F:GLN212 4.6 13.3 1.0
CA E:PRO225 4.8 13.6 1.0
N F:GLY211 4.8 11.7 1.0
O E:PHE223 4.9 11.1 1.0

Chlorine binding site 6 out of 8 in 2quy

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Chlorine binding site 6 out of 8 in the Truncated Mutant ASN175ALA of Penicillin V Acylase From Bacillus Sphaericus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Truncated Mutant ASN175ALA of Penicillin V Acylase From Bacillus Sphaericus within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl337

b:23.5
occ:1.00
 O E:HOH520 2.6 29.6 1.0
NH1 F:ARG228 3.2 16.6 1.0
N E:GLN212 3.2 12.9 1.0
O F:HOH489 3.4 33.1 1.0
NH2 F:ARG228 3.5 15.9 1.0
CG F:PRO225 3.7 15.8 1.0
CA E:GLY211 3.7 14.4 1.0
CZ F:ARG228 3.8 16.8 1.0
CD F:PRO225 3.8 13.1 1.0
O F:HOH502 3.8 32.2 1.0
C E:GLY211 3.9 15.0 1.0
CB E:GLN212 4.1 13.4 1.0
CA E:GLN212 4.1 13.1 1.0
CG E:GLN212 4.1 15.8 1.0
O E:GLN212 4.3 14.9 1.0
CB F:ALA175 4.4 14.2 1.0
CB F:PRO225 4.5 14.9 1.0
O E:HOH463 4.5 18.1 1.0
C E:GLN212 4.6 14.1 1.0
N F:PRO225 4.6 13.5 1.0
O E:HOH488 4.7 24.7 1.0
N E:GLY211 4.8 14.9 1.0
CA F:PRO225 4.9 14.3 1.0
O F:PHE223 5.0 13.6 1.0

Chlorine binding site 7 out of 8 in 2quy

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Chlorine binding site 7 out of 8 in the Truncated Mutant ASN175ALA of Penicillin V Acylase From Bacillus Sphaericus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Truncated Mutant ASN175ALA of Penicillin V Acylase From Bacillus Sphaericus within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl336

b:24.7
occ:1.00
 O H:HOH513 3.0 24.3 1.0
NH1 G:ARG228 3.1 17.9 1.0
N H:GLN212 3.2 13.3 1.0
NH2 G:ARG228 3.6 18.2 1.0
CG G:PRO225 3.7 13.9 1.0
CD G:PRO225 3.8 11.9 1.0
CA H:GLY211 3.8 12.7 1.0
CZ G:ARG228 3.8 20.2 1.0
C H:GLY211 4.0 14.1 1.0
O G:HOH463 4.0 33.3 1.0
CB H:GLN212 4.1 15.2 1.0
CA H:GLN212 4.1 14.7 1.0
O H:GLN212 4.2 13.9 1.0
CB G:ALA175 4.3 15.4 1.0
CB G:PRO225 4.4 13.6 1.0
CG H:GLN212 4.4 18.2 1.0
N G:PRO225 4.5 12.6 1.0
C H:GLN212 4.5 14.1 1.0
O H:HOH358 4.5 16.9 1.0
O H:HOH524 4.6 30.3 1.0
N H:GLY211 4.8 14.6 1.0
CA G:PRO225 4.8 12.4 1.0
O G:PHE223 4.9 11.9 1.0

Chlorine binding site 8 out of 8 in 2quy

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Chlorine binding site 8 out of 8 in the Truncated Mutant ASN175ALA of Penicillin V Acylase From Bacillus Sphaericus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Truncated Mutant ASN175ALA of Penicillin V Acylase From Bacillus Sphaericus within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl336

b:25.3
occ:1.00
 O G:HOH477 2.8 30.1 1.0
NH1 H:ARG228 3.1 17.3 1.0
O H:HOH529 3.2 27.3 1.0
N G:GLN212 3.3 16.0 1.0
NH2 H:ARG228 3.4 15.7 1.0
CG H:PRO225 3.6 15.1 1.0
CZ H:ARG228 3.7 17.7 1.0
CD H:PRO225 3.8 12.0 1.0
CA G:GLY211 3.9 16.0 1.0
O H:HOH528 3.9 28.9 1.0
C G:GLY211 4.1 15.8 1.0
CB G:GLN212 4.1 16.1 1.0
CA G:GLN212 4.2 15.6 1.0
O G:GLN212 4.2 15.1 1.0
CB H:ALA175 4.2 14.2 1.0
CB H:PRO225 4.3 13.4 1.0
N H:PRO225 4.5 11.9 1.0
CG G:GLN212 4.5 16.6 1.0
C G:GLN212 4.6 15.9 1.0
O G:HOH462 4.7 17.4 1.0
CA H:PRO225 4.8 13.1 1.0
O G:HOH464 4.9 24.7 1.0
O H:PHE223 4.9 11.8 1.0
N G:GLY211 4.9 15.0 1.0
O H:HOH527 4.9 38.8 1.0
NE H:ARG228 5.0 13.4 1.0

Reference:

M.C.Pathak, J.Brannigan, G.G.Dodson, C.G.Suresh. Auto-Proteolytic Processing of Penicillin V Acylase Is Simpler Than of Other Related Ntn Hydrolases To Be Published.
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