Atomistry » Fluorine » PDB 4ncj-4o16 » 4nl1
Atomistry »
  Fluorine »
    PDB 4ncj-4o16 »
      4nl1 »

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: Thu Aug 1 04:19:46 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy