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Fluorine in PDB 4nl1: Crystal Structure of B. Anthracis Dhps with Compound 11: (E)-N-[4- (Trifluoromethyl)Benzyl]-1-[4-(Trifluoromethyl)Phenyl]Methanimine

Enzymatic activity of Crystal Structure of B. Anthracis Dhps with Compound 11: (E)-N-[4- (Trifluoromethyl)Benzyl]-1-[4-(Trifluoromethyl)Phenyl]Methanimine

All present enzymatic activity of Crystal Structure of B. Anthracis Dhps with Compound 11: (E)-N-[4- (Trifluoromethyl)Benzyl]-1-[4-(Trifluoromethyl)Phenyl]Methanimine:
2.5.1.15;

Protein crystallography data

The structure of Crystal Structure of B. Anthracis Dhps with Compound 11: (E)-N-[4- (Trifluoromethyl)Benzyl]-1-[4-(Trifluoromethyl)Phenyl]Methanimine, PDB code: 4nl1 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) 29.94 / 2.30
Space group P 62 2 2
Cell size a, b, c (Å), α, β, γ (°) 98.798, 98.798, 263.278, 90.00, 90.00, 120.00
R / Rfree (%) 20.7 / 25.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of B. Anthracis Dhps with Compound 11: (E)-N-[4- (Trifluoromethyl)Benzyl]-1-[4-(Trifluoromethyl)Phenyl]Methanimine (pdb code 4nl1). 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 11: (E)-N-[4- (Trifluoromethyl)Benzyl]-1-[4-(Trifluoromethyl)Phenyl]Methanimine, PDB code: 4nl1:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4nl1

Go back to Fluorine Binding Sites List in 4nl1
Fluorine binding site 1 out of 6 in the Crystal Structure of B. Anthracis Dhps with Compound 11: (E)-N-[4- (Trifluoromethyl)Benzyl]-1-[4-(Trifluoromethyl)Phenyl]Methanimine


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 11: (E)-N-[4- (Trifluoromethyl)Benzyl]-1-[4-(Trifluoromethyl)Phenyl]Methanimine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:68.5
occ:0.50
 F2 A:Z13301 0.0 68.5 0.5
C16 A:Z13301 1.3 73.5 0.5
F4 A:Z13301 2.1 68.5 0.5
F3 A:Z13301 2.1 66.5 0.5
C15 A:Z13301 2.3 75.0 0.5
C8 A:Z13301 2.8 75.9 0.5
CG A:GLU236 3.4 55.7 1.0
CA A:GLU236 3.5 55.1 1.0
C7 A:Z13301 3.6 75.8 0.5
N A:GLU236 3.6 57.9 1.0
CE A:MET264 3.7 66.6 1.0
CD A:GLU236 3.9 59.1 1.0
C A:LEU235 3.9 60.7 1.0
CB A:GLU236 4.0 54.5 1.0
O A:LEU235 4.1 57.4 1.0
C4 A:Z13301 4.1 77.8 0.5
OE2 A:GLU236 4.2 57.1 1.0
CB A:LEU235 4.3 64.8 1.0
CG A:LEU235 4.4 69.6 1.0
OE1 A:GLU236 4.5 57.3 1.0
C6 A:Z13301 4.7 77.9 0.5
CA A:LEU235 4.8 62.2 1.0
C A:GLU236 4.8 54.0 1.0
C5 A:Z13301 5.0 82.0 0.5

Fluorine binding site 2 out of 6 in 4nl1

Go back to Fluorine Binding Sites List in 4nl1
Fluorine binding site 2 out of 6 in the Crystal Structure of B. Anthracis Dhps with Compound 11: (E)-N-[4- (Trifluoromethyl)Benzyl]-1-[4-(Trifluoromethyl)Phenyl]Methanimine


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 11: (E)-N-[4- (Trifluoromethyl)Benzyl]-1-[4-(Trifluoromethyl)Phenyl]Methanimine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:66.5
occ:0.50
 F3 A:Z13301 0.0 66.5 0.5
C16 A:Z13301 1.3 73.5 0.5
F2 A:Z13301 2.1 68.5 0.5
F4 A:Z13301 2.2 68.5 0.5
C15 A:Z13301 2.3 75.0 0.5
C7 A:Z13301 2.7 75.8 0.5
CE A:MET264 2.8 66.6 1.0
C8 A:Z13301 3.6 75.9 0.5
C6 A:Z13301 4.1 77.9 0.5
CB A:GLU260 4.2 57.0 1.0
CE A:MET261 4.3 61.2 1.0
CG A:LEU235 4.4 69.6 1.0
CG A:GLU260 4.4 60.7 1.0
SD A:MET264 4.5 66.3 1.0
C4 A:Z13301 4.7 77.8 0.5
O A:LEU235 4.8 57.4 1.0
CG A:MET264 4.8 62.4 1.0
C5 A:Z13301 4.9 82.0 0.5
C A:LEU235 5.0 60.7 1.0

Fluorine binding site 3 out of 6 in 4nl1

Go back to Fluorine Binding Sites List in 4nl1
Fluorine binding site 3 out of 6 in the Crystal Structure of B. Anthracis Dhps with Compound 11: (E)-N-[4- (Trifluoromethyl)Benzyl]-1-[4-(Trifluoromethyl)Phenyl]Methanimine


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 11: (E)-N-[4- (Trifluoromethyl)Benzyl]-1-[4-(Trifluoromethyl)Phenyl]Methanimine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:68.5
occ:0.50
 F4 A:Z13301 0.0 68.5 0.5
C16 A:Z13301 1.3 73.5 0.5
F2 A:Z13301 2.1 68.5 0.5
F3 A:Z13301 2.2 66.5 0.5
C15 A:Z13301 2.3 75.0 0.5
C7 A:Z13301 3.2 75.8 0.5
C8 A:Z13301 3.2 75.9 0.5
CE A:MET264 3.9 66.6 1.0
C6 A:Z13301 4.4 77.9 0.5
C4 A:Z13301 4.4 77.8 0.5
CG A:GLU236 4.8 55.7 1.0
C5 A:Z13301 4.9 82.0 0.5

Fluorine binding site 4 out of 6 in 4nl1

Go back to Fluorine Binding Sites List in 4nl1
Fluorine binding site 4 out of 6 in the Crystal Structure of B. Anthracis Dhps with Compound 11: (E)-N-[4- (Trifluoromethyl)Benzyl]-1-[4-(Trifluoromethyl)Phenyl]Methanimine


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 11: (E)-N-[4- (Trifluoromethyl)Benzyl]-1-[4-(Trifluoromethyl)Phenyl]Methanimine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:64.9
occ:0.50
 F2 B:Z13301 0.0 64.9 0.5
C16 B:Z13301 1.3 72.2 0.5
F3 B:Z13301 2.1 69.1 0.5
F4 B:Z13301 2.1 63.4 0.5
C15 B:Z13301 2.3 74.7 0.5
CD2 B:LEU235 2.7 67.2 1.0
CE B:MET264 3.0 68.5 1.0
C8 B:Z13301 3.2 73.9 0.5
C7 B:Z13301 3.3 74.1 0.5
O B:LEU235 3.8 55.9 1.0
C B:LEU235 4.0 58.9 1.0
CA B:GLU236 4.0 53.1 1.0
N B:GLU236 4.1 55.2 1.0
CG B:LEU235 4.1 66.5 1.0
CE B:MET261 4.3 55.6 1.0
CG B:GLU236 4.4 57.0 1.0
C4 B:Z13301 4.4 74.3 0.5
CB B:LEU235 4.5 62.6 1.0
C6 B:Z13301 4.5 74.7 0.5
SD B:MET264 4.7 64.6 1.0
CB B:GLU236 4.8 53.5 1.0
CD B:GLU236 4.8 58.7 1.0
CA B:LEU235 4.8 60.0 1.0
CB B:GLU260 4.9 53.4 1.0
CD1 B:LEU235 4.9 64.7 1.0
C5 B:Z13301 5.0 79.9 0.5

Fluorine binding site 5 out of 6 in 4nl1

Go back to Fluorine Binding Sites List in 4nl1
Fluorine binding site 5 out of 6 in the Crystal Structure of B. Anthracis Dhps with Compound 11: (E)-N-[4- (Trifluoromethyl)Benzyl]-1-[4-(Trifluoromethyl)Phenyl]Methanimine


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 11: (E)-N-[4- (Trifluoromethyl)Benzyl]-1-[4-(Trifluoromethyl)Phenyl]Methanimine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:69.1
occ:0.50
 F3 B:Z13301 0.0 69.1 0.5
C16 B:Z13301 1.3 72.2 0.5
F2 B:Z13301 2.1 64.9 0.5
F4 B:Z13301 2.2 63.4 0.5
C15 B:Z13301 2.3 74.7 0.5
C7 B:Z13301 2.7 74.1 0.5
CE B:MET264 3.1 68.5 1.0
C8 B:Z13301 3.6 73.9 0.5
C6 B:Z13301 4.1 74.7 0.5
CD2 B:LEU235 4.4 67.2 1.0
SD B:MET264 4.7 64.6 1.0
C4 B:Z13301 4.7 74.3 0.5
CG B:MET264 4.8 61.0 1.0
CB B:GLU260 4.9 53.4 1.0
C5 B:Z13301 5.0 79.9 0.5

Fluorine binding site 6 out of 6 in 4nl1

Go back to Fluorine Binding Sites List in 4nl1
Fluorine binding site 6 out of 6 in the Crystal Structure of B. Anthracis Dhps with Compound 11: (E)-N-[4- (Trifluoromethyl)Benzyl]-1-[4-(Trifluoromethyl)Phenyl]Methanimine


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 11: (E)-N-[4- (Trifluoromethyl)Benzyl]-1-[4-(Trifluoromethyl)Phenyl]Methanimine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:63.4
occ:0.50
 F4 B:Z13301 0.0 63.4 0.5
C16 B:Z13301 1.3 72.2 0.5
F2 B:Z13301 2.1 64.9 0.5
F3 B:Z13301 2.2 69.1 0.5
C15 B:Z13301 2.3 74.7 0.5
C8 B:Z13301 2.8 73.9 0.5
C7 B:Z13301 3.5 74.1 0.5
CG B:GLU236 3.8 57.0 1.0
CE B:MET264 4.0 68.5 1.0
C4 B:Z13301 4.1 74.3 0.5
OE2 B:GLU236 4.4 59.4 1.0
CD B:GLU236 4.5 58.7 1.0
CA B:GLU236 4.5 53.1 1.0
CB B:GLU236 4.6 53.5 1.0
C6 B:Z13301 4.7 74.7 0.5
CD2 B:LEU235 4.7 67.2 1.0
C5 B:Z13301 4.9 79.9 0.5
N B:GLU236 5.0 55.2 1.0

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: Sun Dec 13 12:09:04 2020

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