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Fluorine in PDB 4nhv: Crystal Structure of B. Anthracis Dhps with Interfacial Compound 4: 5- (Trifluoromethyl)-1,2-Benzoxazol-3-Amine

Enzymatic activity of Crystal Structure of B. Anthracis Dhps with Interfacial Compound 4: 5- (Trifluoromethyl)-1,2-Benzoxazol-3-Amine

All present enzymatic activity of Crystal Structure of B. Anthracis Dhps with Interfacial Compound 4: 5- (Trifluoromethyl)-1,2-Benzoxazol-3-Amine:
2.5.1.15;

Protein crystallography data

The structure of Crystal Structure of B. Anthracis Dhps with Interfacial Compound 4: 5- (Trifluoromethyl)-1,2-Benzoxazol-3-Amine, PDB code: 4nhv 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) 32.68 / 1.99
Space group P 62 2 2
Cell size a, b, c (Å), α, β, γ (°) 98.457, 98.457, 262.172, 90.00, 90.00, 120.00
R / Rfree (%) 21.9 / 25

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of B. Anthracis Dhps with Interfacial Compound 4: 5- (Trifluoromethyl)-1,2-Benzoxazol-3-Amine (pdb code 4nhv). 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 Interfacial Compound 4: 5- (Trifluoromethyl)-1,2-Benzoxazol-3-Amine, PDB code: 4nhv:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4nhv

Go back to Fluorine Binding Sites List in 4nhv
Fluorine binding site 1 out of 6 in the Crystal Structure of B. Anthracis Dhps with Interfacial Compound 4: 5- (Trifluoromethyl)-1,2-Benzoxazol-3-Amine


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 Interfacial Compound 4: 5- (Trifluoromethyl)-1,2-Benzoxazol-3-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F308

b:76.2
occ:0.42
 F1 A:2O6308 0.0 76.2 0.4
C7 A:2O6308 1.3 75.8 0.4
F2 A:2O6308 2.2 76.7 0.4
F3 A:2O6308 2.2 76.2 0.4
C1 A:2O6308 2.3 76.1 0.4
C2 A:2O6308 3.1 75.4 0.4
C6 A:2O6308 3.2 75.7 0.4
C3 A:2O6308 4.3 76.7 0.4
C5 A:2O6308 4.5 77.2 0.4
CE A:MET264 4.6 0.7 1.0
CG A:GLU236 4.7 42.9 1.0
C4 A:2O6308 4.9 77.6 0.4

Fluorine binding site 2 out of 6 in 4nhv

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Fluorine binding site 2 out of 6 in the Crystal Structure of B. Anthracis Dhps with Interfacial Compound 4: 5- (Trifluoromethyl)-1,2-Benzoxazol-3-Amine


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 Interfacial Compound 4: 5- (Trifluoromethyl)-1,2-Benzoxazol-3-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F308

b:76.7
occ:0.42
 F2 A:2O6308 0.0 76.7 0.4
C7 A:2O6308 1.3 75.8 0.4
F1 A:2O6308 2.2 76.2 0.4
F3 A:2O6308 2.2 76.2 0.4
C1 A:2O6308 2.3 76.1 0.4
C2 A:2O6308 2.8 75.4 0.4
CE A:MET264 3.0 0.7 1.0
C6 A:2O6308 3.5 75.7 0.4
SD A:MET264 4.1 63.2 1.0
C3 A:2O6308 4.1 76.7 0.4
CB A:GLU260 4.3 42.2 1.0
CG A:MET264 4.4 48.8 1.0
CG A:GLU260 4.6 48.4 1.0
C5 A:2O6308 4.7 77.2 0.4
C4 A:2O6308 4.9 77.6 0.4

Fluorine binding site 3 out of 6 in 4nhv

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Fluorine binding site 3 out of 6 in the Crystal Structure of B. Anthracis Dhps with Interfacial Compound 4: 5- (Trifluoromethyl)-1,2-Benzoxazol-3-Amine


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 Interfacial Compound 4: 5- (Trifluoromethyl)-1,2-Benzoxazol-3-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F308

b:76.2
occ:0.42
 F3 A:2O6308 0.0 76.2 0.4
C7 A:2O6308 1.3 75.8 0.4
F2 A:2O6308 2.2 76.7 0.4
F1 A:2O6308 2.2 76.2 0.4
C1 A:2O6308 2.3 76.1 0.4
C6 A:2O6308 2.7 75.7 0.4
CA A:GLU236 3.5 47.7 1.0
CG A:GLU236 3.5 42.9 1.0
C2 A:2O6308 3.6 75.4 0.4
N A:GLU236 3.6 46.1 1.0
C A:LEU235 3.8 43.3 1.0
O A:LEU235 3.9 45.5 1.0
CE A:MET264 3.9 0.7 1.0
CD A:GLU236 4.0 52.1 1.0
CB A:GLU236 4.0 37.7 1.0
CB A:LEU235 4.1 55.9 1.0
C5 A:2O6308 4.2 77.2 0.4
OE2 A:GLU236 4.3 48.8 1.0
OE1 A:GLU236 4.6 54.5 1.0
CA A:LEU235 4.7 45.6 1.0
C A:GLU236 4.7 49.1 1.0
C3 A:2O6308 4.7 76.7 0.4
C4 A:2O6308 5.0 77.6 0.4
O A:GLU236 5.0 52.0 1.0
SD A:MET264 5.0 63.2 1.0

Fluorine binding site 4 out of 6 in 4nhv

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Fluorine binding site 4 out of 6 in the Crystal Structure of B. Anthracis Dhps with Interfacial Compound 4: 5- (Trifluoromethyl)-1,2-Benzoxazol-3-Amine


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 Interfacial Compound 4: 5- (Trifluoromethyl)-1,2-Benzoxazol-3-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F309

b:70.0
occ:0.41
 F1 B:2O6309 0.0 70.0 0.4
C7 B:2O6309 1.3 70.0 0.4
F2 B:2O6309 2.2 70.5 0.4
F3 B:2O6309 2.2 70.0 0.4
C1 B:2O6309 2.3 69.5 0.4
C2 B:2O6309 3.1 68.8 0.4
CE B:MET264 3.2 0.1 1.0
C6 B:2O6309 3.2 68.8 0.4
O B:LEU235 4.0 43.5 1.0
C B:LEU235 4.1 47.8 1.0
CD2 B:LEU235 4.2 65.4 1.0
CA B:GLU236 4.3 43.1 1.0
N B:GLU236 4.3 46.4 1.0
CB B:LEU235 4.3 58.8 1.0
C3 B:2O6309 4.4 70.0 0.4
CE B:MET261 4.4 51.9 1.0
CB B:GLU260 4.4 46.1 1.0
C5 B:2O6309 4.5 70.0 0.4
SD B:MET264 4.5 64.8 1.0
CG B:GLU236 4.6 49.0 1.0
CG B:LEU235 4.7 64.5 1.0
CG B:GLU260 4.8 47.3 1.0
CD1 B:LEU235 4.9 62.0 1.0
CA B:LEU235 4.9 52.1 1.0
C4 B:2O6309 4.9 71.2 0.4

Fluorine binding site 5 out of 6 in 4nhv

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Fluorine binding site 5 out of 6 in the Crystal Structure of B. Anthracis Dhps with Interfacial Compound 4: 5- (Trifluoromethyl)-1,2-Benzoxazol-3-Amine


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 Interfacial Compound 4: 5- (Trifluoromethyl)-1,2-Benzoxazol-3-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F309

b:70.5
occ:0.41
 F2 B:2O6309 0.0 70.5 0.4
C7 B:2O6309 1.3 70.0 0.4
F3 B:2O6309 2.2 70.0 0.4
F1 B:2O6309 2.2 70.0 0.4
C1 B:2O6309 2.3 69.5 0.4
C2 B:2O6309 2.7 68.8 0.4
CG B:GLU236 3.3 49.0 1.0
C6 B:2O6309 3.5 68.8 0.4
CA B:GLU236 4.0 43.1 1.0
C3 B:2O6309 4.1 70.0 0.4
CD B:GLU236 4.1 59.5 1.0
OE2 B:GLU236 4.1 60.7 1.0
CB B:GLU236 4.1 42.4 1.0
N B:GLU236 4.5 46.4 1.0
CE B:MET264 4.6 0.1 1.0
C5 B:2O6309 4.7 70.0 0.4
C4 B:2O6309 4.9 71.2 0.4

Fluorine binding site 6 out of 6 in 4nhv

Go back to Fluorine Binding Sites List in 4nhv
Fluorine binding site 6 out of 6 in the Crystal Structure of B. Anthracis Dhps with Interfacial Compound 4: 5- (Trifluoromethyl)-1,2-Benzoxazol-3-Amine


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 Interfacial Compound 4: 5- (Trifluoromethyl)-1,2-Benzoxazol-3-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F309

b:70.0
occ:0.41
 F3 B:2O6309 0.0 70.0 0.4
C7 B:2O6309 1.3 70.0 0.4
F2 B:2O6309 2.2 70.5 0.4
F1 B:2O6309 2.2 70.0 0.4
C1 B:2O6309 2.3 69.5 0.4
C6 B:2O6309 2.7 68.8 0.4
C2 B:2O6309 3.6 68.8 0.4
CE B:MET264 3.9 0.1 1.0
C5 B:2O6309 4.2 70.0 0.4
SD B:MET264 4.5 64.8 1.0
C3 B:2O6309 4.7 70.0 0.4
CG B:MET264 4.8 50.3 1.0
C4 B:2O6309 4.9 71.2 0.4

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 04:16:21 2024

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