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Chlorine in PDB 6guo: Siderophore Hydrolase Esta From Aspergillus Nidulans

Protein crystallography data

The structure of Siderophore Hydrolase Esta From Aspergillus Nidulans, PDB code: 6guo was solved by F.Ecker, H.Haas, M.Groll, E.M.Huber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 15.00 / 1.75
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 105.570, 236.190, 51.610, 90.00, 90.00, 90.00
R / Rfree (%) 16.3 / 20.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Siderophore Hydrolase Esta From Aspergillus Nidulans (pdb code 6guo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Siderophore Hydrolase Esta From Aspergillus Nidulans, PDB code: 6guo:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 6guo

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Chlorine binding site 1 out of 6 in the Siderophore Hydrolase Esta From Aspergillus Nidulans


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Siderophore Hydrolase Esta From Aspergillus Nidulans within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:56.8
occ:1.00
 OG A:SER302 2.9 32.3 1.0
O A:LEU298 3.0 21.4 1.0
NH2 A:ARG157 3.2 44.8 1.0
ND2 A:ASN52 3.3 21.8 1.0
CD A:ARG157 3.6 35.8 1.0
O A:HOH666 3.8 36.6 1.0
C A:LEU298 3.9 21.8 1.0
CG A:ASN52 3.9 19.4 1.0
CZ A:ARG157 4.0 42.2 1.0
N A:SER302 4.1 24.9 1.0
CB A:SER302 4.1 28.5 1.0
O A:HOH509 4.1 36.1 1.0
CD1 A:LEU298 4.1 27.0 1.0
NE A:ARG157 4.2 39.0 1.0
CB A:ARG157 4.3 27.9 1.0
CA A:SER299 4.3 22.9 1.0
CA A:SER302 4.3 27.2 1.0
O A:HOH645 4.3 26.9 1.0
CG A:LEU298 4.3 25.6 1.0
CG A:ARG157 4.4 32.0 1.0
N A:SER299 4.5 22.1 1.0
O A:SER299 4.6 22.3 1.0
OD1 A:ASN52 4.6 21.7 1.0
CB A:LEU301 4.6 21.4 1.0
CB A:ASN52 4.6 18.0 1.0
C A:SER299 4.7 21.9 1.0
O A:HOH658 4.7 32.2 1.0
C A:LEU301 4.7 22.9 1.0
CA A:LEU298 4.9 22.0 1.0

Chlorine binding site 2 out of 6 in 6guo

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Chlorine binding site 2 out of 6 in the Siderophore Hydrolase Esta From Aspergillus Nidulans


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Siderophore Hydrolase Esta From Aspergillus Nidulans within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:31.0
occ:1.00
 O A:HOH514 2.9 32.2 1.0
O A:HOH510 3.0 28.6 1.0
NH1 A:ARG244 3.1 24.5 1.0
N A:VAL231 3.1 21.4 1.0
O A:VAL231 3.3 23.1 1.0
NE2 A:GLN233 3.7 35.9 1.0
CA A:PRO230 3.7 21.0 1.0
NH2 A:ARG244 3.8 22.4 1.0
CD A:ARG226 3.9 19.7 1.0
O B:HOH742 3.9 38.6 1.0
CB A:ARG226 3.9 18.7 1.0
CZ A:ARG244 3.9 23.0 1.0
C A:PRO230 3.9 21.1 1.0
CB A:PRO230 4.0 22.1 1.0
CA A:VAL231 4.0 22.6 1.0
CB A:ASP282 4.0 19.2 1.0
C A:VAL231 4.1 23.0 1.0
CB A:VAL231 4.3 23.7 1.0
CG A:ARG226 4.4 19.0 1.0
OD2 A:ASP282 4.5 25.6 1.0
O A:ARG226 4.5 19.7 1.0
NH1 A:ARG226 4.7 26.4 1.0
CG A:ASP282 4.8 21.5 1.0
CD A:GLN233 4.8 35.5 1.0
NE A:ARG226 4.9 21.5 1.0
CG2 A:VAL231 4.9 24.3 1.0
O B:HOH752 4.9 47.1 1.0
O A:HOH688 4.9 40.9 1.0

Chlorine binding site 3 out of 6 in 6guo

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Chlorine binding site 3 out of 6 in the Siderophore Hydrolase Esta From Aspergillus Nidulans


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Siderophore Hydrolase Esta From Aspergillus Nidulans within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:24.8
occ:1.00
 O B:HOH633 3.0 22.1 1.0
O B:HOH690 3.0 28.9 1.0
NH1 B:ARG244 3.2 21.4 1.0
N B:VAL231 3.2 22.5 1.0
O B:HOH605 3.6 38.4 1.0
CA B:PRO230 3.7 22.1 1.0
O B:HOH723 3.7 42.1 1.0
O B:VAL231 3.7 24.2 1.0
CB B:PRO230 3.9 22.5 1.0
CD B:ARG226 3.9 20.8 1.0
C B:PRO230 4.0 22.1 1.0
CB B:ARG226 4.0 19.3 1.0
CZ B:ARG244 4.1 22.4 1.0
NH2 B:ARG244 4.2 22.6 1.0
CA B:VAL231 4.2 24.1 1.0
C B:VAL231 4.4 24.9 1.0
CB B:VAL231 4.4 25.8 1.0
CB B:ASP282 4.4 19.8 1.0
CG B:ARG226 4.5 20.2 1.0
O B:ARG226 4.5 19.0 1.0
O B:HOH675 4.5 24.8 1.0
OD2 B:ASP282 4.7 27.4 1.0
NH1 B:ARG226 4.9 26.8 1.0
N B:PRO230 5.0 22.5 1.0
NE B:ARG226 5.0 22.9 1.0
CG2 B:VAL231 5.0 26.7 1.0

Chlorine binding site 4 out of 6 in 6guo

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Chlorine binding site 4 out of 6 in the Siderophore Hydrolase Esta From Aspergillus Nidulans


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Siderophore Hydrolase Esta From Aspergillus Nidulans within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:29.4
occ:1.00
 O B:HOH567 2.8 41.5 1.0
O A:HOH769 2.9 31.6 1.0
O B:HOH654 3.0 20.9 1.0
NE A:ARG234 3.1 25.1 1.0
O B:ASN300 3.4 17.7 1.0
C B:ASN300 3.5 16.9 1.0
N B:LEU301 3.5 17.7 1.0
CD A:ARG234 3.5 25.5 1.0
CA B:LEU301 3.5 19.5 1.0
CB B:LEU301 3.9 22.7 1.0
CB B:ASN300 3.9 15.8 1.0
CZ A:ARG234 4.2 24.9 1.0
CE B:LYS272 4.2 43.9 1.0
CB A:ARG234 4.3 26.9 1.0
NZ B:LYS272 4.3 47.1 1.0
CA B:ASN300 4.3 15.9 1.0
NH1 A:ARG234 4.4 24.8 1.0
O A:HOH621 4.4 20.4 1.0
CG A:ARG234 4.5 25.9 1.0
O B:HOH715 4.5 21.1 1.0
O B:HOH667 4.6 25.4 1.0
C B:LEU301 4.8 19.2 1.0

Chlorine binding site 5 out of 6 in 6guo

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Chlorine binding site 5 out of 6 in the Siderophore Hydrolase Esta From Aspergillus Nidulans


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Siderophore Hydrolase Esta From Aspergillus Nidulans within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl403

b:35.5
occ:1.00
 O C:HOH598 2.9 33.9 1.0
O C:HOH539 3.0 35.3 1.0
N C:VAL231 3.2 38.2 1.0
NH1 C:ARG244 3.2 41.9 1.0
O C:VAL231 3.4 41.5 1.0
CA C:PRO230 3.6 37.5 1.0
NE2 C:GLN233 3.7 48.3 1.0
CB C:PRO230 3.9 39.8 1.0
C C:PRO230 3.9 36.7 1.0
CB C:ARG226 4.0 28.5 1.0
CD C:ARG226 4.0 30.5 1.0
NH2 C:ARG244 4.0 40.0 1.0
CZ C:ARG244 4.1 42.6 1.0
CA C:VAL231 4.1 41.1 1.0
CB C:ASP282 4.1 26.7 1.0
C C:VAL231 4.2 43.5 1.0
CB C:VAL231 4.4 41.9 1.0
O C:ARG226 4.4 28.7 1.0
O C:HOH705 4.4 59.1 1.0
CG C:ARG226 4.6 29.6 1.0
OD2 C:ASP282 4.6 31.1 1.0
O C:HOH655 4.8 39.1 1.0
NH1 C:ARG226 4.8 37.1 1.0
CD C:GLN233 4.8 50.8 1.0
CG C:ASP282 4.9 27.8 1.0
N C:PRO230 4.9 36.6 1.0

Chlorine binding site 6 out of 6 in 6guo

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Chlorine binding site 6 out of 6 in the Siderophore Hydrolase Esta From Aspergillus Nidulans


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Siderophore Hydrolase Esta From Aspergillus Nidulans within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl403

b:24.6
occ:1.00
 O D:HOH676 3.0 29.6 1.0
O D:HOH538 3.1 25.8 1.0
N D:VAL231 3.2 23.8 1.0
NH1 D:ARG244 3.3 21.7 1.0
O D:HOH634 3.4 42.6 1.0
CA D:PRO230 3.6 22.5 1.0
O D:VAL231 3.7 24.2 1.0
CB D:PRO230 3.9 23.9 1.0
CD D:ARG226 3.9 21.9 1.0
C D:PRO230 3.9 23.2 1.0
CB D:ARG226 4.0 19.5 1.0
NH2 D:ARG244 4.1 23.8 1.0
CZ D:ARG244 4.2 23.9 1.0
CA D:VAL231 4.2 25.5 1.0
CB D:VAL231 4.4 26.4 1.0
C D:VAL231 4.4 26.0 1.0
CB D:ASP282 4.4 19.9 1.0
O D:ARG226 4.4 20.7 1.0
CG D:ARG226 4.5 20.2 1.0
O D:HOH627 4.7 24.7 1.0
OD2 D:ASP282 4.7 26.5 1.0
O D:HOH700 4.8 60.3 1.0
NH1 D:ARG226 4.9 29.9 1.0
CG2 D:VAL231 4.9 26.9 1.0
N D:PRO230 4.9 22.2 1.0
NE D:ARG226 5.0 24.5 1.0

Reference:

F.Ecker, H.Haas, M.Groll, E.M.Huber. Iron Scavenging in Aspergillus Species: Structural and Biochemical Insights Into Fungal Siderophore Esterases. Angew. Chem. Int. Ed. Engl. V. 57 14624 2018.
ISSN: ESSN 1521-3773
PubMed: 30070018
DOI: 10.1002/ANIE.201807093
Page generated: Sun Jul 28 00:14:00 2024

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