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Bromine in PDB 3il5: Structure of E. Faecalis Fabh in Complex with 2-({4-Bromo-3- [(Diethylamino)Sulfonyl]Benzoyl}Amino)Benzoic Acid

Enzymatic activity of Structure of E. Faecalis Fabh in Complex with 2-({4-Bromo-3- [(Diethylamino)Sulfonyl]Benzoyl}Amino)Benzoic Acid

All present enzymatic activity of Structure of E. Faecalis Fabh in Complex with 2-({4-Bromo-3- [(Diethylamino)Sulfonyl]Benzoyl}Amino)Benzoic Acid:
2.3.1.180;

Protein crystallography data

The structure of Structure of E. Faecalis Fabh in Complex with 2-({4-Bromo-3- [(Diethylamino)Sulfonyl]Benzoyl}Amino)Benzoic Acid, PDB code: 3il5 was solved by K.S.Gajiwala, S.Margosiak, J.Lu, J.Cortez, Y.Su, Z.Nie, K.Appelt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.00 / 2.60
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 66.586, 84.973, 114.390, 90.00, 98.50, 90.00
R / Rfree (%) n/a / n/a

Bromine Binding Sites:

The binding sites of Bromine atom in the Structure of E. Faecalis Fabh in Complex with 2-({4-Bromo-3- [(Diethylamino)Sulfonyl]Benzoyl}Amino)Benzoic Acid (pdb code 3il5). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Structure of E. Faecalis Fabh in Complex with 2-({4-Bromo-3- [(Diethylamino)Sulfonyl]Benzoyl}Amino)Benzoic Acid, PDB code: 3il5:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 3il5

Go back to Bromine Binding Sites List in 3il5
Bromine binding site 1 out of 4 in the Structure of E. Faecalis Fabh in Complex with 2-({4-Bromo-3- [(Diethylamino)Sulfonyl]Benzoyl}Amino)Benzoic Acid


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of E. Faecalis Fabh in Complex with 2-({4-Bromo-3- [(Diethylamino)Sulfonyl]Benzoyl}Amino)Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:92.3
occ:1.00
 BR A:B82401 0.0 92.3 1.0
C18 A:B82401 1.9 79.0 1.0
C17 A:B82401 2.8 76.7 1.0
C2 A:B82401 3.1 76.8 1.0
O26 A:B82401 3.3 77.4 1.0
O A:ARG42 3.3 55.1 1.0
C21 A:B82401 3.6 75.6 1.0
S1 A:B82401 3.7 76.3 1.0
ND2 A:ASN253 3.7 42.5 1.0
CG A:ARG42 3.9 56.0 1.0
C A:ARG42 4.1 54.2 1.0
CD2 A:LEU161 4.1 50.5 1.0
C16 A:B82401 4.2 72.1 1.0
C22 A:B82401 4.3 75.3 1.0
NE A:ARG42 4.3 59.7 1.0
N20 A:B82401 4.3 76.6 1.0
C3 A:B82401 4.4 72.3 1.0
CD A:ARG42 4.6 58.2 1.0
CA A:THR43 4.8 53.1 1.0
C4 A:B82401 4.8 69.2 1.0
CD1 A:LEU161 4.8 51.3 1.0
CG A:ASN253 4.8 42.5 1.0
CB A:ARG42 4.9 55.4 1.0
CG A:LEU161 4.9 49.6 1.0
N A:THR43 4.9 53.6 1.0
CA A:ARG42 4.9 54.3 1.0
CZ A:ARG42 4.9 61.8 1.0

Bromine binding site 2 out of 4 in 3il5

Go back to Bromine Binding Sites List in 3il5
Bromine binding site 2 out of 4 in the Structure of E. Faecalis Fabh in Complex with 2-({4-Bromo-3- [(Diethylamino)Sulfonyl]Benzoyl}Amino)Benzoic Acid


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of E. Faecalis Fabh in Complex with 2-({4-Bromo-3- [(Diethylamino)Sulfonyl]Benzoyl}Amino)Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:0.3
occ:1.00
 BR B:B82401 0.0 0.3 1.0
C18 B:B82401 1.9 0.2 1.0
C17 B:B82401 2.8 0.2 1.0
C2 B:B82401 3.1 0.2 1.0
NH1 B:ARG42 3.2 72.7 1.0
O26 B:B82401 3.3 0.5 1.0
CZ B:ARG42 3.3 71.4 1.0
NE B:ARG42 3.6 67.7 1.0
C21 B:B82401 3.7 0.4 1.0
S1 B:B82401 3.8 0.7 1.0
CD B:ARG42 3.8 62.6 1.0
NH2 B:ARG42 4.0 71.4 1.0
CG2 B:THR43 4.2 43.3 1.0
C16 B:B82401 4.2 0.9 1.0
CD2 B:LEU161 4.3 30.6 1.0
C22 B:B82401 4.3 0.9 1.0
C3 B:B82401 4.4 0.2 1.0
N20 B:B82401 4.4 0.6 1.0
ND2 B:ASN253 4.6 46.1 1.0
CG B:ARG42 4.8 57.1 1.0
C4 B:B82401 4.8 0.0 1.0
CD1 B:LEU161 5.0 29.6 1.0
O B:SER157 5.0 48.7 1.0
CB B:ARG42 5.0 54.1 1.0

Bromine binding site 3 out of 4 in 3il5

Go back to Bromine Binding Sites List in 3il5
Bromine binding site 3 out of 4 in the Structure of E. Faecalis Fabh in Complex with 2-({4-Bromo-3- [(Diethylamino)Sulfonyl]Benzoyl}Amino)Benzoic Acid


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Structure of E. Faecalis Fabh in Complex with 2-({4-Bromo-3- [(Diethylamino)Sulfonyl]Benzoyl}Amino)Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br401

b:86.5
occ:1.00
 BR C:B82401 0.0 86.5 1.0
C18 C:B82401 1.9 71.9 1.0
C17 C:B82401 2.9 69.6 1.0
C2 C:B82401 3.1 68.8 1.0
O26 C:B82401 3.3 66.4 1.0
O C:ARG42 3.4 47.7 1.0
C21 C:B82401 3.7 66.8 1.0
CG C:ARG42 3.7 55.0 1.0
NE C:ARG42 3.7 61.7 1.0
CD2 C:LEU161 3.8 39.8 1.0
S1 C:B82401 3.8 66.2 1.0
ND2 C:ASN253 4.0 37.6 1.0
CD C:ARG42 4.2 59.2 1.0
C C:ARG42 4.2 48.6 1.0
CZ C:ARG42 4.2 62.1 1.0
C16 C:B82401 4.2 64.7 1.0
C22 C:B82401 4.3 68.4 1.0
C3 C:B82401 4.4 64.6 1.0
N20 C:B82401 4.4 67.4 1.0
NH2 C:ARG42 4.4 62.1 1.0
CA C:THR43 4.8 41.6 1.0
N C:THR43 4.9 45.9 1.0
C4 C:B82401 4.9 62.9 1.0
CB C:ARG42 4.9 51.2 1.0
CG2 C:THR43 4.9 40.5 1.0
CG C:LEU161 4.9 40.2 1.0
CD1 C:LEU161 4.9 40.1 1.0
NH1 C:ARG42 5.0 59.9 1.0
CA C:ARG42 5.0 48.7 1.0

Bromine binding site 4 out of 4 in 3il5

Go back to Bromine Binding Sites List in 3il5
Bromine binding site 4 out of 4 in the Structure of E. Faecalis Fabh in Complex with 2-({4-Bromo-3- [(Diethylamino)Sulfonyl]Benzoyl}Amino)Benzoic Acid


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Structure of E. Faecalis Fabh in Complex with 2-({4-Bromo-3- [(Diethylamino)Sulfonyl]Benzoyl}Amino)Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br401

b:0.6
occ:1.00
 BR D:B82401 0.0 0.6 1.0
C18 D:B82401 1.9 92.7 1.0
C17 D:B82401 2.9 92.0 1.0
C2 D:B82401 3.1 90.0 1.0
O26 D:B82401 3.4 87.4 1.0
C21 D:B82401 3.6 90.5 1.0
CD2 D:LEU161 3.6 48.1 1.0
S1 D:B82401 3.7 88.0 1.0
CG D:ARG42 3.8 80.2 1.0
CD1 D:LEU161 4.0 48.3 1.0
O D:ARG42 4.0 76.3 1.0
NE D:ARG42 4.0 81.5 1.0
C22 D:B82401 4.1 91.3 1.0
C16 D:B82401 4.2 87.8 1.0
N20 D:B82401 4.3 89.8 1.0
C3 D:B82401 4.4 87.6 1.0
CG D:LEU161 4.4 47.5 1.0
CD D:ARG42 4.4 80.7 1.0
O D:SER157 4.4 68.4 1.0
CG2 D:THR43 4.6 72.9 1.0
C D:ARG42 4.8 76.7 1.0
C4 D:B82401 4.8 85.0 1.0

Reference:

K.S.Gajiwala, S.Margosiak, J.Lu, J.Cortez, Y.Su, Z.Nie, K.Appelt. Crystal Structures of Bacterial Fabh Suggest A Molecular Basis For the Substrate Specificity of the Enzyme. Febs Lett. V. 583 2939 2009.
ISSN: ISSN 0014-5793
PubMed: 19665020
DOI: 10.1016/J.FEBSLET.2009.08.001
Page generated: Wed Jul 10 19:42:19 2024

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