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Chlorine in PDB 6sbi: X-Ray Structure of Murine Fumarylacetoacetate Hydrolase Domain Containing Protein 1 (FAHD1) in Complex with Inhibitor Oxalate

Enzymatic activity of X-Ray Structure of Murine Fumarylacetoacetate Hydrolase Domain Containing Protein 1 (FAHD1) in Complex with Inhibitor Oxalate

All present enzymatic activity of X-Ray Structure of Murine Fumarylacetoacetate Hydrolase Domain Containing Protein 1 (FAHD1) in Complex with Inhibitor Oxalate:
3.7.1.5; 4.1.1.112;

Protein crystallography data

The structure of X-Ray Structure of Murine Fumarylacetoacetate Hydrolase Domain Containing Protein 1 (FAHD1) in Complex with Inhibitor Oxalate, PDB code: 6sbi was solved by B.Rupp, A.Naschberger, A.K.H.Weiss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.37 / 2.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 52.603, 103.348, 86.597, 90.00, 90.21, 90.00
R / Rfree (%) 18.7 / 23.4

Other elements in 6sbi:

The structure of X-Ray Structure of Murine Fumarylacetoacetate Hydrolase Domain Containing Protein 1 (FAHD1) in Complex with Inhibitor Oxalate also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms
Potassium (K) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Structure of Murine Fumarylacetoacetate Hydrolase Domain Containing Protein 1 (FAHD1) in Complex with Inhibitor Oxalate (pdb code 6sbi). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the X-Ray Structure of Murine Fumarylacetoacetate Hydrolase Domain Containing Protein 1 (FAHD1) in Complex with Inhibitor Oxalate, PDB code: 6sbi:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 6sbi

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Chlorine binding site 1 out of 9 in the X-Ray Structure of Murine Fumarylacetoacetate Hydrolase Domain Containing Protein 1 (FAHD1) in Complex with Inhibitor Oxalate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of Murine Fumarylacetoacetate Hydrolase Domain Containing Protein 1 (FAHD1) in Complex with Inhibitor Oxalate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:39.4
occ:1.00
 N A:TRP122 3.3 23.6 1.0
N B:TRP122 3.6 30.8 1.0
CA A:PRO121 3.7 25.1 1.0
CB A:PRO121 3.7 23.7 1.0
CA B:PRO121 3.9 36.8 1.0
CB B:PRO121 4.0 36.0 1.0
C A:PRO121 4.0 24.9 1.0
CB A:TRP122 4.2 23.8 1.0
C B:PRO121 4.3 35.0 1.0
CA A:TRP122 4.3 23.5 1.0
N A:THR123 4.3 23.9 1.0
OG1 A:THR123 4.4 27.6 1.0
OG1 B:THR123 4.4 22.8 1.0
CB B:TRP122 4.5 28.8 1.0
CA B:TRP122 4.6 29.4 1.0
N B:THR123 4.6 23.1 1.0
CB B:PHE48 4.7 24.3 1.0
C A:TRP122 4.7 23.5 1.0
CG A:TRP122 4.8 24.7 1.0
CB A:PHE48 4.8 27.3 1.0
CG B:TRP122 4.9 27.3 1.0
CG A:PRO121 5.0 23.8 1.0

Chlorine binding site 2 out of 9 in 6sbi

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Chlorine binding site 2 out of 9 in the X-Ray Structure of Murine Fumarylacetoacetate Hydrolase Domain Containing Protein 1 (FAHD1) in Complex with Inhibitor Oxalate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Structure of Murine Fumarylacetoacetate Hydrolase Domain Containing Protein 1 (FAHD1) in Complex with Inhibitor Oxalate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:42.7
occ:1.00
 N A:ARG69 3.3 52.2 1.0
CB A:ALA108 3.4 31.8 1.0
N A:ASN70 3.4 48.2 1.0
CA A:ALA108 3.5 29.4 1.0
N A:ASP110 3.5 44.5 1.0
C A:ALA108 3.5 29.6 1.0
CB A:ASP110 3.6 48.2 1.0
N A:VAL111 3.7 41.1 1.0
N A:ARG109 3.7 33.6 1.0
O A:ASN70 3.8 41.8 1.0
SG A:CYS68 3.8 46.5 1.0
C A:ASN70 3.9 43.8 1.0
CA A:CYS68 3.9 45.7 1.0
CA A:ASP110 4.0 46.3 1.0
CG2 A:VAL111 4.0 39.4 1.0
O A:ALA108 4.0 26.4 1.0
CA A:ASN70 4.0 43.2 1.0
C A:CYS68 4.0 48.3 1.0
CA A:ARG69 4.2 58.2 1.0
CB A:ASN70 4.2 41.8 1.0
C A:ARG69 4.2 56.4 1.0
CB A:ARG69 4.3 62.5 1.0
C A:ASP110 4.3 44.7 1.0
C A:ARG109 4.4 44.2 1.0
CB A:CYS68 4.5 46.7 1.0
CB A:VAL111 4.5 40.1 1.0
CG A:ASP110 4.6 51.7 1.0
CA A:ARG109 4.6 40.2 1.0
N A:LEU71 4.6 44.3 1.0
CG A:ARG69 4.7 67.0 1.0
CA A:VAL111 4.7 41.1 1.0
O A:TYR67 4.7 33.2 1.0
N A:ALA108 4.9 29.3 1.0

Chlorine binding site 3 out of 9 in 6sbi

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Chlorine binding site 3 out of 9 in the X-Ray Structure of Murine Fumarylacetoacetate Hydrolase Domain Containing Protein 1 (FAHD1) in Complex with Inhibitor Oxalate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Structure of Murine Fumarylacetoacetate Hydrolase Domain Containing Protein 1 (FAHD1) in Complex with Inhibitor Oxalate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl305

b:33.5
occ:1.00
 O A:HOH406 3.2 8.1 1.0
CG A:GLU207 3.4 77.0 1.0
N A:GLY157 3.8 47.4 1.0
NH2 A:ARG219 3.8 43.0 1.0
CD D:ARG84 4.0 29.3 1.0
CB A:GLU207 4.0 58.1 1.0
CA A:ASN156 4.1 42.0 1.0
O A:GLU207 4.3 38.3 1.0
C A:ASN156 4.3 44.7 1.0
CB D:ARG84 4.3 26.2 1.0
NE D:ARG84 4.5 31.1 1.0
N A:ASN156 4.6 40.0 1.0
CD A:GLU207 4.6 87.2 1.0
CA A:GLY157 4.6 49.2 1.0
CG D:ARG84 4.7 27.5 1.0
C A:GLU207 4.8 41.8 1.0
CZ A:ARG219 4.9 45.3 1.0
OE1 A:GLU207 4.9 74.8 1.0

Chlorine binding site 4 out of 9 in 6sbi

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Chlorine binding site 4 out of 9 in the X-Ray Structure of Murine Fumarylacetoacetate Hydrolase Domain Containing Protein 1 (FAHD1) in Complex with Inhibitor Oxalate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of X-Ray Structure of Murine Fumarylacetoacetate Hydrolase Domain Containing Protein 1 (FAHD1) in Complex with Inhibitor Oxalate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:31.3
occ:1.00
 N B:ARG69 3.2 40.3 1.0
N B:ASN70 3.3 33.4 1.0
CB B:ALA108 3.4 23.3 1.0
CA B:ALA108 3.6 23.0 1.0
SG B:CYS68 3.7 39.6 1.0
CB B:ASP110 3.7 48.9 1.0
C B:ALA108 3.7 27.0 1.0
N B:ASP110 3.7 42.5 1.0
CA B:CYS68 3.8 36.4 1.0
N B:VAL111 3.8 44.9 1.0
C B:CYS68 3.9 40.5 1.0
CG2 B:VAL111 3.9 36.7 1.0
O B:ASN70 3.9 25.7 1.0
N B:ARG109 4.0 31.1 1.0
C B:ASN70 4.0 25.6 1.0
CA B:ASN70 4.0 28.7 1.0
CA B:ARG69 4.1 44.3 1.0
C B:ARG69 4.1 39.7 1.0
CA B:ASP110 4.1 47.1 1.0
O B:ALA108 4.2 26.6 1.0
CB B:CYS68 4.3 37.6 1.0
CB B:ASN70 4.3 26.4 1.0
CB B:ARG69 4.4 52.7 1.0
C B:ASP110 4.5 47.2 1.0
CB B:VAL111 4.5 37.6 1.0
C B:ARG109 4.6 37.8 1.0
CG B:ASP110 4.6 46.1 1.0
O B:TYR67 4.7 27.2 1.0
N B:LEU71 4.7 25.5 1.0
CA B:VAL111 4.7 40.9 1.0
CA B:ARG109 4.9 35.3 1.0
OD2 B:ASP110 4.9 49.6 1.0
N B:CYS68 5.0 31.5 1.0

Chlorine binding site 5 out of 9 in 6sbi

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Chlorine binding site 5 out of 9 in the X-Ray Structure of Murine Fumarylacetoacetate Hydrolase Domain Containing Protein 1 (FAHD1) in Complex with Inhibitor Oxalate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of X-Ray Structure of Murine Fumarylacetoacetate Hydrolase Domain Containing Protein 1 (FAHD1) in Complex with Inhibitor Oxalate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl303

b:74.4
occ:1.00
 O B:HIS147 3.0 48.6 1.0
N B:SER166 3.1 28.2 1.0
CB B:LYS164 3.2 45.2 1.0
O B:LEU149 3.2 30.9 1.0
OG B:SER166 3.2 28.6 1.0
N B:THR165 3.3 29.0 1.0
N B:LEU149 3.3 31.2 1.0
CA B:ALA148 3.3 36.0 1.0
CB B:SER166 3.4 29.8 1.0
C B:ALA148 3.6 32.2 1.0
C B:HIS147 3.6 42.7 1.0
C B:LYS164 3.7 34.1 1.0
CA B:LYS164 3.7 39.4 1.0
OG1 B:THR165 3.7 25.5 1.0
N B:ALA148 3.8 37.9 1.0
CA B:SER166 3.8 30.7 1.0
C B:THR165 3.9 26.4 1.0
CA B:THR165 4.0 27.2 1.0
C B:LEU149 4.1 31.2 1.0
CA B:LEU149 4.3 30.9 1.0
CG B:LYS164 4.5 49.7 1.0
O B:ALA148 4.5 30.8 1.0
CB B:THR165 4.5 26.7 1.0
CB B:ALA148 4.6 35.2 1.0
O B:LYS164 4.6 37.1 1.0
CA B:HIS147 4.9 41.3 1.0
O B:THR165 5.0 27.1 1.0
CD B:LYS164 5.0 56.9 1.0

Chlorine binding site 6 out of 9 in 6sbi

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Chlorine binding site 6 out of 9 in the X-Ray Structure of Murine Fumarylacetoacetate Hydrolase Domain Containing Protein 1 (FAHD1) in Complex with Inhibitor Oxalate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of X-Ray Structure of Murine Fumarylacetoacetate Hydrolase Domain Containing Protein 1 (FAHD1) in Complex with Inhibitor Oxalate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl303

b:54.2
occ:1.00
 N C:ASP110 3.3 38.6 1.0
CB C:ALA108 3.4 29.5 1.0
C C:ALA108 3.4 31.7 1.0
CB C:ASP110 3.5 46.4 1.0
CA C:ALA108 3.5 27.7 1.0
N C:VAL111 3.5 41.2 1.0
N C:ARG69 3.5 46.4 1.0
N C:ASN70 3.5 39.8 1.0
N C:ARG109 3.6 32.5 1.0
CA C:ASP110 3.8 44.0 1.0
O C:ASN70 3.8 29.5 1.0
O C:ALA108 3.9 40.8 1.0
CG2 C:VAL111 3.9 37.6 1.0
SG C:CYS68 4.0 49.5 1.0
C C:ASN70 4.0 29.1 1.0
C C:ASP110 4.1 42.6 1.0
CA C:ASN70 4.1 33.7 1.0
C C:ARG109 4.2 38.3 1.0
CA C:CYS68 4.2 42.6 1.0
CB C:ASN70 4.2 36.8 1.0
C C:CYS68 4.3 45.1 1.0
CA C:ARG69 4.4 45.8 1.0
CB C:VAL111 4.4 38.8 1.0
CG C:ASP110 4.4 46.2 1.0
C C:ARG69 4.4 40.6 1.0
CA C:ARG109 4.5 36.4 1.0
CA C:VAL111 4.5 40.1 1.0
CB C:ARG69 4.5 50.5 1.0
CB C:CYS68 4.7 43.8 1.0
N C:LEU71 4.8 27.2 1.0
OD2 C:ASP110 4.8 42.0 1.0
N C:ALA108 4.9 24.3 1.0
O C:TYR67 5.0 43.0 1.0

Chlorine binding site 7 out of 9 in 6sbi

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Chlorine binding site 7 out of 9 in the X-Ray Structure of Murine Fumarylacetoacetate Hydrolase Domain Containing Protein 1 (FAHD1) in Complex with Inhibitor Oxalate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of X-Ray Structure of Murine Fumarylacetoacetate Hydrolase Domain Containing Protein 1 (FAHD1) in Complex with Inhibitor Oxalate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl304

b:37.3
occ:1.00
 OE2 C:GLU58 3.7 17.2 1.0
OE1 C:GLU58 4.0 17.6 1.0
CD C:GLU58 4.2 18.1 1.0
O C:SER217 4.5 29.3 1.0
OG C:SER217 5.0 34.8 1.0

Chlorine binding site 8 out of 9 in 6sbi

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Chlorine binding site 8 out of 9 in the X-Ray Structure of Murine Fumarylacetoacetate Hydrolase Domain Containing Protein 1 (FAHD1) in Complex with Inhibitor Oxalate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of X-Ray Structure of Murine Fumarylacetoacetate Hydrolase Domain Containing Protein 1 (FAHD1) in Complex with Inhibitor Oxalate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl305

b:22.3
occ:1.00
 N C:TRP122 3.2 31.6 1.0
N D:TRP122 3.5 23.0 1.0
CA C:PRO121 3.5 31.1 1.0
CB C:PRO121 3.6 31.7 1.0
CA D:PRO121 3.7 24.6 1.0
CB D:PRO121 3.8 25.1 1.0
C C:PRO121 3.8 31.5 1.0
CB C:TRP122 4.0 29.0 1.0
C D:PRO121 4.1 22.9 1.0
CA C:TRP122 4.2 30.2 1.0
CB D:TRP122 4.4 25.8 1.0
OG1 C:THR123 4.4 28.4 1.0
N C:THR123 4.4 27.9 1.0
CA D:TRP122 4.5 23.8 1.0
CG C:TRP122 4.5 28.3 1.0
OG1 D:THR123 4.6 25.0 1.0
N D:THR123 4.6 24.0 1.0
CD1 C:TRP122 4.8 29.0 1.0
CG D:TRP122 4.8 28.1 1.0
C C:TRP122 4.8 29.8 1.0
CB C:PHE48 4.8 20.2 1.0
N C:PRO121 4.9 31.7 1.0
CB D:PHE48 4.9 27.4 1.0
CG C:PRO121 5.0 32.1 1.0
CD1 D:TRP122 5.0 29.4 1.0

Chlorine binding site 9 out of 9 in 6sbi

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Chlorine binding site 9 out of 9 in the X-Ray Structure of Murine Fumarylacetoacetate Hydrolase Domain Containing Protein 1 (FAHD1) in Complex with Inhibitor Oxalate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of X-Ray Structure of Murine Fumarylacetoacetate Hydrolase Domain Containing Protein 1 (FAHD1) in Complex with Inhibitor Oxalate within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl302

b:40.1
occ:1.00
 N D:ARG69 3.3 51.8 1.0
N D:ASP110 3.3 37.6 1.0
N D:ASN70 3.3 44.4 1.0
CB D:ASP110 3.4 50.9 1.0
N D:VAL111 3.5 35.1 1.0
CB D:ALA108 3.5 30.7 1.0
C D:ALA108 3.6 32.2 1.0
CA D:ALA108 3.6 29.4 1.0
N D:ARG109 3.7 34.5 1.0
CA D:ASP110 3.7 44.4 1.0
CG D:ARG69 3.8 71.2 1.0
O D:ASN70 3.8 36.2 1.0
CG2 D:VAL111 3.9 30.2 1.0
CA D:ARG69 4.0 52.8 1.0
C D:ASN70 4.0 40.5 1.0
CB D:ARG69 4.0 61.4 1.0
CA D:ASN70 4.0 42.3 1.0
O D:ALA108 4.0 29.7 1.0
C D:ASP110 4.1 40.0 1.0
C D:ARG69 4.1 48.9 1.0
CA D:CYS68 4.1 42.3 1.0
SG D:CYS68 4.1 45.8 1.0
C D:CYS68 4.1 46.3 1.0
CB D:ASN70 4.1 40.1 1.0
C D:ARG109 4.2 35.6 1.0
CG D:ASP110 4.4 54.1 1.0
CB D:VAL111 4.4 30.0 1.0
CA D:VAL111 4.5 31.9 1.0
CA D:ARG109 4.6 35.1 1.0
CB D:CYS68 4.7 43.7 1.0
CD D:ARG69 4.7 75.8 1.0
O D:TYR67 4.7 25.5 1.0
N D:LEU71 4.7 39.8 1.0
OD2 D:ASP110 4.8 60.2 1.0
NE D:ARG69 5.0 87.8 1.0

Reference:

A.K.H.Weiss, A.Naschberger, E.Cappuccio, C.Metzger, L.Mottes, M.Holzknecht, J.Von Velsen, M.W.Bowler, B.Rupp, P.Jansen-Durr. Structural and Functional Comparison of Fumarylacetoacetate Domain Containing Protein 1 in Human and Mouse. Biosci.Rep. V. 40 2020.
ISSN: ISSN 0144-8463
PubMed: 32068790
DOI: 10.1042/BSR20194431
Page generated: Mon Jul 29 14:52:46 2024

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