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Fluorine in PDB 4nil: Crystal Structure of B. Anthracis Dhps with Compound 5: 4- [(Trifluoromethyl)Sulfanyl]Benzamide

Enzymatic activity of Crystal Structure of B. Anthracis Dhps with Compound 5: 4- [(Trifluoromethyl)Sulfanyl]Benzamide

All present enzymatic activity of Crystal Structure of B. Anthracis Dhps with Compound 5: 4- [(Trifluoromethyl)Sulfanyl]Benzamide:
2.5.1.15;

Protein crystallography data

The structure of Crystal Structure of B. Anthracis Dhps with Compound 5: 4- [(Trifluoromethyl)Sulfanyl]Benzamide, PDB code: 4nil was solved by D.I.Hammoudeh, S.W.White, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.11 / 2.18
Space group P 62 2 2
Cell size a, b, c (Å), α, β, γ (°) 99.739, 99.739, 263.296, 90.00, 90.00, 120.00
R / Rfree (%) 22.6 / 28

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of B. Anthracis Dhps with Compound 5: 4- [(Trifluoromethyl)Sulfanyl]Benzamide (pdb code 4nil). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of B. Anthracis Dhps with Compound 5: 4- [(Trifluoromethyl)Sulfanyl]Benzamide, PDB code: 4nil:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4nil

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Fluorine binding site 1 out of 6 in the Crystal Structure of B. Anthracis Dhps with Compound 5: 4- [(Trifluoromethyl)Sulfanyl]Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of B. Anthracis Dhps with Compound 5: 4- [(Trifluoromethyl)Sulfanyl]Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F306

b:0.6
occ:0.50
 F01 A:2O8306 0.0 0.6 0.5
C04 A:2O8306 1.3 0.5 0.5
F02 A:2O8306 2.2 1.0 0.5
F A:2O8306 2.2 0.5 0.5
S A:2O8306 2.5 0.2 0.5
CE A:MET264 3.2 96.1 1.0
C02 A:2O8306 3.5 0.3 0.5
C05 A:2O8306 3.5 0.0 0.5
CD2 A:LEU235 4.2 60.2 1.0
SD A:MET264 4.3 81.7 1.0
CB A:GLU260 4.3 48.6 1.0
CG A:GLU260 4.6 72.8 1.0
C01 A:2O8306 4.8 0.8 0.5
C A:2O8306 4.8 0.9 0.5
CE A:MET261 4.8 45.6 1.0

Fluorine binding site 2 out of 6 in 4nil

Go back to Fluorine Binding Sites List in 4nil
Fluorine binding site 2 out of 6 in the Crystal Structure of B. Anthracis Dhps with Compound 5: 4- [(Trifluoromethyl)Sulfanyl]Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of B. Anthracis Dhps with Compound 5: 4- [(Trifluoromethyl)Sulfanyl]Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F306

b:1.0
occ:0.50
 F02 A:2O8306 0.0 1.0 0.5
C04 A:2O8306 1.3 0.5 0.5
F01 A:2O8306 2.2 0.6 0.5
F A:2O8306 2.2 0.5 0.5
S A:2O8306 2.5 0.2 0.5
CG A:GLU236 4.0 64.8 1.0
C02 A:2O8306 4.0 0.3 0.5
CA A:GLU236 4.2 59.8 1.0
CE A:MET264 4.2 96.1 1.0
SD A:MET264 4.4 81.7 1.0
CB A:GLU236 4.5 39.3 1.0
C05 A:2O8306 4.7 0.0 0.5
N A:GLU236 4.8 58.8 1.0
O A:LEU235 4.8 56.4 1.0
C01 A:2O8306 4.9 0.8 0.5

Fluorine binding site 3 out of 6 in 4nil

Go back to Fluorine Binding Sites List in 4nil
Fluorine binding site 3 out of 6 in the Crystal Structure of B. Anthracis Dhps with Compound 5: 4- [(Trifluoromethyl)Sulfanyl]Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of B. Anthracis Dhps with Compound 5: 4- [(Trifluoromethyl)Sulfanyl]Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F306

b:0.5
occ:0.50
 F A:2O8306 0.0 0.5 0.5
C04 A:2O8306 1.3 0.5 0.5
F02 A:2O8306 2.2 1.0 0.5
F01 A:2O8306 2.2 0.6 0.5
S A:2O8306 2.5 0.2 0.5
C02 A:2O8306 3.0 0.3 0.5
C05 A:2O8306 3.3 0.0 0.5
C01 A:2O8306 3.9 0.8 0.5
C A:2O8306 4.4 0.9 0.5
C06 A:2O8306 4.8 0.1 0.5
CG A:GLU236 5.0 64.8 1.0

Fluorine binding site 4 out of 6 in 4nil

Go back to Fluorine Binding Sites List in 4nil
Fluorine binding site 4 out of 6 in the Crystal Structure of B. Anthracis Dhps with Compound 5: 4- [(Trifluoromethyl)Sulfanyl]Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of B. Anthracis Dhps with Compound 5: 4- [(Trifluoromethyl)Sulfanyl]Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F307

b:0.7
occ:0.50
 F01 B:2O8307 0.0 0.7 0.5
C04 B:2O8307 1.3 0.1 0.5
F02 B:2O8307 2.2 0.6 0.5
F B:2O8307 2.2 0.9 0.5
S B:2O8307 2.6 0.4 0.5
CD2 B:LEU235 3.1 61.0 1.0
C02 B:2O8307 3.2 0.7 0.5
CE B:MET264 3.5 0.5 1.0
C05 B:2O8307 3.7 0.7 0.5
CB B:GLU260 4.1 47.4 1.0
C01 B:2O8307 4.1 0.8 0.5
CE B:MET261 4.3 52.7 1.0
CG B:GLU260 4.3 56.9 1.0
O B:LEU235 4.4 61.7 1.0
CG B:LEU235 4.5 68.1 1.0
SD B:MET264 4.6 70.8 1.0
C B:LEU235 4.8 56.3 1.0
C B:2O8307 4.8 0.3 0.5

Fluorine binding site 5 out of 6 in 4nil

Go back to Fluorine Binding Sites List in 4nil
Fluorine binding site 5 out of 6 in the Crystal Structure of B. Anthracis Dhps with Compound 5: 4- [(Trifluoromethyl)Sulfanyl]Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of B. Anthracis Dhps with Compound 5: 4- [(Trifluoromethyl)Sulfanyl]Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F307

b:0.6
occ:0.50
 F02 B:2O8307 0.0 0.6 0.5
C04 B:2O8307 1.3 0.1 0.5
F01 B:2O8307 2.2 0.7 0.5
F B:2O8307 2.2 0.9 0.5
S B:2O8307 2.5 0.4 0.5
CE B:MET264 3.8 0.5 1.0
C02 B:2O8307 4.1 0.7 0.5
SD B:MET264 4.1 70.8 1.0
CG B:GLU236 4.5 64.5 1.0
CA B:GLU236 4.6 55.2 1.0
C05 B:2O8307 4.6 0.7 0.5
CD2 B:LEU235 4.9 61.0 1.0
O B:LEU235 5.0 61.7 1.0

Fluorine binding site 6 out of 6 in 4nil

Go back to Fluorine Binding Sites List in 4nil
Fluorine binding site 6 out of 6 in the Crystal Structure of B. Anthracis Dhps with Compound 5: 4- [(Trifluoromethyl)Sulfanyl]Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of B. Anthracis Dhps with Compound 5: 4- [(Trifluoromethyl)Sulfanyl]Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F307

b:0.9
occ:0.50
 F B:2O8307 0.0 0.9 0.5
C04 B:2O8307 1.3 0.1 0.5
F02 B:2O8307 2.2 0.6 0.5
F01 B:2O8307 2.2 0.7 0.5
S B:2O8307 2.5 0.4 0.5
C05 B:2O8307 3.1 0.7 0.5
C02 B:2O8307 3.2 0.7 0.5
CE B:MET264 4.3 0.5 1.0
C B:2O8307 4.4 0.3 0.5
C01 B:2O8307 4.5 0.8 0.5

Reference:

D.I.Hammoudeh, M.Date, M.K.Yun, W.Zhang, V.A.Boyd, A.Viacava Follis, E.Griffith, R.E.Lee, D.Bashford, S.W.White. Identification and Characterization of An Allosteric Inhibitory Site on Dihydropteroate Synthase. Acs Chem.Biol. V. 9 1294 2014.
ISSN: ISSN 1554-8929
PubMed: 24650357
DOI: 10.1021/CB500038G
Page generated: Thu Aug 1 04:16:29 2024

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