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Chlorine in PDB 4wh0: Ycac From Pseudomonas Aeruginosa with S-Mercaptocysteine Active Site Cysteine

Protein crystallography data

The structure of Ycac From Pseudomonas Aeruginosa with S-Mercaptocysteine Active Site Cysteine, PDB code: 4wh0 was solved by M.K.Groftehauge, D.Truan, A.Vasil, P.W.Denny, M.L.Vasil, E.Pohl, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.05 / 2.56
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 74.460, 114.530, 96.160, 90.00, 91.90, 90.00
R / Rfree (%) 14.6 / 19.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Ycac From Pseudomonas Aeruginosa with S-Mercaptocysteine Active Site Cysteine (pdb code 4wh0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Ycac From Pseudomonas Aeruginosa with S-Mercaptocysteine Active Site Cysteine, PDB code: 4wh0:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 4wh0

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Chlorine binding site 1 out of 8 in the Ycac From Pseudomonas Aeruginosa with S-Mercaptocysteine Active Site Cysteine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ycac From Pseudomonas Aeruginosa with S-Mercaptocysteine Active Site Cysteine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:41.2
occ:1.00
 ND2 A:ASN93 3.0 15.1 1.0
ND2 A:ASN87 3.2 28.1 1.0
N A:ASN87 3.2 22.9 1.0
CD A:PRO85 3.4 20.3 1.0
CB A:ARG84 3.5 15.9 1.0
N A:GLY86 3.5 36.6 1.0
CB A:ASN87 3.6 25.0 1.0
CA A:ARG84 3.6 19.1 1.0
N A:PRO85 3.7 23.0 1.0
CG A:ASN87 3.8 30.6 1.0
C A:ARG84 3.9 23.5 1.0
CA A:ASN87 4.0 23.3 1.0
CG A:PRO85 4.0 21.4 1.0
CG A:ASN93 4.1 20.1 1.0
C A:GLY86 4.1 27.4 1.0
CA A:GLY86 4.1 33.9 1.0
NH2 B:ARG177 4.1 33.5 1.0
CB A:ASN93 4.2 21.2 1.0
CG A:ARG84 4.3 19.8 1.0
C A:PRO85 4.5 37.7 1.0
CA A:PRO85 4.7 29.4 1.0
O A:ASN87 4.7 30.0 1.0
CD A:ARG84 4.7 18.8 1.0
CZ B:ARG177 4.8 35.3 1.0
O A:ARG84 4.8 29.9 1.0
C A:ASN87 4.8 25.5 1.0
CA A:ASN93 5.0 16.9 1.0
N A:ARG84 5.0 17.5 1.0

Chlorine binding site 2 out of 8 in 4wh0

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Chlorine binding site 2 out of 8 in the Ycac From Pseudomonas Aeruginosa with S-Mercaptocysteine Active Site Cysteine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Ycac From Pseudomonas Aeruginosa with S-Mercaptocysteine Active Site Cysteine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl301

b:33.3
occ:1.00
 ND2 B:ASN93 3.0 24.0 1.0
ND2 B:ASN87 3.2 38.0 1.0
N B:ASN87 3.2 31.7 1.0
CD B:PRO85 3.3 23.8 1.0
N B:GLY86 3.5 39.4 1.0
CB B:ASN87 3.6 33.4 1.0
CB B:ARG84 3.7 22.1 1.0
N B:PRO85 3.8 29.0 1.0
CA B:ARG84 3.8 23.7 1.0
CG B:ASN87 3.9 38.2 1.0
CG B:PRO85 3.9 26.1 1.0
CA B:ASN87 4.0 29.7 1.0
CG B:ASN93 4.0 23.1 1.0
C B:ARG84 4.1 28.0 1.0
CA B:GLY86 4.1 40.5 1.0
C B:GLY86 4.1 36.2 1.0
NH2 C:ARG177 4.1 33.7 1.0
CB B:ASN93 4.3 23.7 1.0
CG B:ARG84 4.5 22.2 1.0
C B:PRO85 4.6 38.0 1.0
CA B:PRO85 4.7 31.6 1.0
CZ C:ARG177 4.7 37.6 1.0
O B:ASN87 4.7 25.6 1.0
CD B:ARG84 4.9 18.9 1.0
C B:ASN87 4.9 27.0 1.0
CA B:ASN93 4.9 23.4 1.0
O B:ARG84 4.9 33.3 1.0
CB B:PRO85 5.0 27.4 1.0

Chlorine binding site 3 out of 8 in 4wh0

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Chlorine binding site 3 out of 8 in the Ycac From Pseudomonas Aeruginosa with S-Mercaptocysteine Active Site Cysteine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Ycac From Pseudomonas Aeruginosa with S-Mercaptocysteine Active Site Cysteine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl301

b:38.5
occ:1.00
 N C:ASN87 3.0 24.0 1.0
ND2 C:ASN87 3.2 25.1 1.0
ND2 C:ASN93 3.3 15.9 1.0
CD C:PRO85 3.3 29.0 1.0
N C:GLY86 3.3 30.8 1.0
CB C:ARG84 3.5 20.1 1.0
CB C:ASN87 3.5 21.2 1.0
N C:PRO85 3.6 29.4 1.0
CA C:ARG84 3.6 23.1 1.0
C C:ARG84 3.8 29.0 1.0
CG C:ASN87 3.8 26.1 1.0
CA C:ASN87 3.9 21.6 1.0
CA C:GLY86 3.9 28.0 1.0
C C:GLY86 3.9 24.4 1.0
CG C:PRO85 3.9 27.0 1.0
NH2 D:ARG177 4.2 35.2 1.0
CG C:ASN93 4.3 22.4 1.0
C C:PRO85 4.4 33.1 1.0
CG C:ARG84 4.4 24.2 1.0
CA C:PRO85 4.5 30.4 1.0
CB C:ASN93 4.5 22.4 1.0
O C:ASN87 4.6 20.0 1.0
O C:ARG84 4.7 37.5 1.0
CZ D:ARG177 4.8 38.4 1.0
C C:ASN87 4.8 19.4 1.0
CD C:ARG84 4.8 27.1 1.0
CB C:PRO85 4.9 25.3 1.0

Chlorine binding site 4 out of 8 in 4wh0

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Chlorine binding site 4 out of 8 in the Ycac From Pseudomonas Aeruginosa with S-Mercaptocysteine Active Site Cysteine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Ycac From Pseudomonas Aeruginosa with S-Mercaptocysteine Active Site Cysteine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl301

b:33.8
occ:1.00
 N D:ASN87 3.0 20.4 1.0
ND2 D:ASN87 3.1 21.2 1.0
ND2 D:ASN93 3.2 19.6 1.0
N D:GLY86 3.4 27.3 1.0
CD D:PRO85 3.4 21.6 1.0
CB D:ASN87 3.5 17.8 1.0
CB D:ARG84 3.7 19.8 1.0
CG D:ASN87 3.7 21.1 1.0
N D:PRO85 3.8 24.1 1.0
CA D:ASN87 3.8 17.8 1.0
CA D:ARG84 3.8 20.5 1.0
C D:GLY86 3.9 27.7 1.0
CG D:PRO85 3.9 23.6 1.0
CA D:GLY86 3.9 26.8 1.0
C D:ARG84 4.0 22.5 1.0
NH2 A:ARG177 4.0 30.3 1.0
CG D:ASN93 4.2 22.1 1.0
CB D:ASN93 4.4 21.2 1.0
C D:PRO85 4.4 33.7 1.0
CG D:ARG84 4.6 16.5 1.0
CA D:PRO85 4.6 28.3 1.0
CZ A:ARG177 4.6 32.5 1.0
O D:ASN87 4.6 26.3 1.0
C D:ASN87 4.8 21.9 1.0
O D:ARG84 4.8 28.0 1.0
CD D:ARG84 4.9 14.8 1.0
OD1 D:ASN87 4.9 23.7 1.0
CB D:PRO85 4.9 24.9 1.0
NH1 A:ARG177 5.0 28.4 1.0

Chlorine binding site 5 out of 8 in 4wh0

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Chlorine binding site 5 out of 8 in the Ycac From Pseudomonas Aeruginosa with S-Mercaptocysteine Active Site Cysteine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Ycac From Pseudomonas Aeruginosa with S-Mercaptocysteine Active Site Cysteine within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl301

b:47.1
occ:1.00
 ND2 E:ASN87 2.9 33.5 1.0
ND2 E:ASN93 3.1 19.2 1.0
N E:ASN87 3.1 30.2 1.0
CB E:ASN87 3.4 26.8 1.0
CG E:ASN87 3.6 31.0 1.0
CD E:PRO85 3.6 29.2 1.0
N E:GLY86 3.6 38.0 1.0
CB E:ARG84 3.7 21.2 1.0
CA E:ASN87 3.8 27.0 1.0
NH2 F:ARG177 3.9 40.5 1.0
CA E:ARG84 4.0 22.1 1.0
N E:PRO85 4.0 30.1 1.0
C E:GLY86 4.1 33.0 1.0
CG E:PRO85 4.1 31.5 1.0
CA E:GLY86 4.1 35.7 1.0
CG E:ASN93 4.1 19.0 1.0
C E:ARG84 4.2 26.0 1.0
CB E:ASN93 4.3 18.5 1.0
CG E:ARG84 4.6 22.1 1.0
C E:PRO85 4.7 43.0 1.0
CZ F:ARG177 4.7 43.9 1.0
O E:ASN87 4.7 30.4 1.0
OD1 E:ASN87 4.8 31.0 1.0
C E:ASN87 4.8 27.0 1.0
CA E:PRO85 4.8 38.0 1.0
CD E:ARG84 4.9 23.7 1.0
CA E:ASN93 4.9 21.3 1.0

Chlorine binding site 6 out of 8 in 4wh0

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Chlorine binding site 6 out of 8 in the Ycac From Pseudomonas Aeruginosa with S-Mercaptocysteine Active Site Cysteine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Ycac From Pseudomonas Aeruginosa with S-Mercaptocysteine Active Site Cysteine within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl301

b:38.4
occ:1.00
 ND2 F:ASN87 3.1 38.4 1.0
N F:ASN87 3.1 31.5 1.0
ND2 F:ASN93 3.2 22.4 1.0
N F:GLY86 3.4 35.9 1.0
CD F:PRO85 3.5 28.6 1.0
CB F:ASN87 3.6 30.6 1.0
CB F:ARG84 3.7 27.8 1.0
CG F:ASN87 3.8 36.8 1.0
N F:PRO85 3.8 29.2 1.0
CA F:ARG84 3.9 25.2 1.0
NH2 G:ARG177 4.0 31.0 1.0
CA F:ASN87 4.0 30.6 1.0
CA F:GLY86 4.0 39.5 1.0
CG F:PRO85 4.0 28.0 1.0
C F:GLY86 4.0 35.0 1.0
C F:ARG84 4.1 28.6 1.0
CG F:ASN93 4.2 32.1 1.0
CB F:ASN93 4.4 26.0 1.0
C F:PRO85 4.5 34.5 1.0
CG F:ARG84 4.6 29.6 1.0
CZ G:ARG177 4.6 35.6 1.0
CA F:PRO85 4.7 30.5 1.0
O F:ASN87 4.8 27.6 1.0
CD F:ARG84 4.9 27.6 1.0
C F:ASN87 4.9 29.9 1.0
O F:ARG84 4.9 31.1 1.0
OD1 F:ASN87 4.9 39.8 1.0
CB F:PRO85 5.0 28.3 1.0

Chlorine binding site 7 out of 8 in 4wh0

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Chlorine binding site 7 out of 8 in the Ycac From Pseudomonas Aeruginosa with S-Mercaptocysteine Active Site Cysteine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Ycac From Pseudomonas Aeruginosa with S-Mercaptocysteine Active Site Cysteine within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl301

b:45.9
occ:1.00
 ND2 G:ASN87 3.0 38.0 1.0
N G:ASN87 3.1 34.0 1.0
ND2 G:ASN93 3.2 30.9 1.0
CD G:PRO85 3.5 40.2 1.0
N G:GLY86 3.5 43.2 1.0
CB G:ASN87 3.5 30.1 1.0
CG G:ASN87 3.7 35.1 1.0
CB G:ARG84 3.7 33.0 1.0
N G:PRO85 3.8 38.3 1.0
CA G:ASN87 3.9 27.9 1.0
CA G:ARG84 3.9 35.1 1.0
C G:GLY86 4.0 35.7 1.0
CG G:PRO85 4.0 39.6 1.0
CA G:GLY86 4.0 40.4 1.0
C G:ARG84 4.1 38.5 1.0
NH2 H:ARG177 4.1 47.5 1.0
CG G:ASN93 4.2 31.4 1.0
CB G:ASN93 4.4 30.1 1.0
CG G:ARG84 4.5 32.4 1.0
C G:PRO85 4.5 45.7 1.0
CZ H:ARG177 4.7 48.2 1.0
O G:ASN87 4.7 31.2 1.0
CA G:PRO85 4.7 38.7 1.0
C G:ASN87 4.8 29.8 1.0
CD G:ARG84 4.8 31.1 1.0
OD1 G:ASN87 4.8 35.9 1.0
NH1 H:ARG177 4.9 49.8 1.0
O G:ARG84 5.0 43.5 1.0

Chlorine binding site 8 out of 8 in 4wh0

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Chlorine binding site 8 out of 8 in the Ycac From Pseudomonas Aeruginosa with S-Mercaptocysteine Active Site Cysteine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Ycac From Pseudomonas Aeruginosa with S-Mercaptocysteine Active Site Cysteine within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl301

b:37.4
occ:1.00
 N H:ASN87 3.1 31.1 1.0
ND2 H:ASN87 3.1 35.8 1.0
ND2 H:ASN93 3.2 30.5 1.0
CD H:PRO85 3.3 25.6 1.0
N H:GLY86 3.4 38.4 1.0
CB H:ASN87 3.6 31.1 1.0
CB H:ARG84 3.7 23.8 1.0
N H:PRO85 3.7 27.5 1.0
CA H:ARG84 3.8 24.9 1.0
CG H:ASN87 3.8 33.6 1.0
CA H:ASN87 3.9 29.8 1.0
CG H:PRO85 3.9 27.4 1.0
C H:ARG84 4.0 26.3 1.0
C H:GLY86 4.0 37.3 1.0
CA H:GLY86 4.0 37.6 1.0
NH2 E:ARG177 4.1 34.4 1.0
CG H:ASN93 4.3 29.4 1.0
CB H:ASN93 4.4 29.6 1.0
C H:PRO85 4.5 39.1 1.0
CG H:ARG84 4.6 23.7 1.0
CA H:PRO85 4.6 32.2 1.0
CZ E:ARG177 4.6 36.7 1.0
O H:ASN87 4.7 27.0 1.0
O H:ARG84 4.8 32.4 1.0
C H:ASN87 4.8 28.2 1.0
NH1 E:ARG177 4.9 40.7 1.0
CB H:PRO85 4.9 29.6 1.0
CD H:ARG84 5.0 23.4 1.0
OD1 H:ASN87 5.0 31.1 1.0

Reference:

M.K.Grftehauge, D.Truan, A.Vasil, P.W.Denny, M.L.Vasil, E.Pohl. Crystal Structure of A Hidden Protein, Ycac, A Putative Cysteine Hydrolase From Pseudomonas Aeruginosa, with and Without An Acrylamide Adduct. Int J Mol Sci V. 16 15971 2015.
ISSN: ESSN 1422-0067
PubMed: 26184183
DOI: 10.3390/IJMS160715971
Page generated: Fri Jul 26 02:54:07 2024

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