Fluorine in PDB 5g0t: Inha in Complex with A Dna Encoded Library Hit

All present enzymatic activity of Inha in Complex with A Dna Encoded Library Hit:
1.3.1.9;

The structure of Inha in Complex with A Dna Encoded Library Hit, PDB code: 5g0t was solved by J.A.Read, J.Breed, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	67.11 / 1.54
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	65.166, 112.069, 67.847, 90.00, 98.43, 90.00
R / Rfree (%)	15.99 / 18.18

The binding sites of Fluorine atom in the Inha in Complex with A Dna Encoded Library Hit (pdb code 5g0t). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Inha in Complex with A Dna Encoded Library Hit, PDB code: 5g0t:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Inha in Complex with A Dna Encoded Library Hit


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Inha in Complex with A Dna Encoded Library Hit within 5.0Å range: probe atom residue distance (Å) B Occ A:F1271 b:69.7 occ:1.00 F A:S721271 0.0 69.7 1.0 C23 A:S721271 1.4 68.8 1.0 C24 A:S721271 2.3 67.1 1.0 C22 A:S721271 2.4 68.2 1.0 C25 A:S721271 3.6 65.3 1.0 C21 A:S721271 3.6 65.9 1.0 C20 A:S721271 4.1 63.1 1.0 O2 A:S721271 4.6 64.2 1.0 CB A:GLN100 4.6 20.5 1.0

Fluorine binding site 2 out of 4 in the Inha in Complex with A Dna Encoded Library Hit


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Inha in Complex with A Dna Encoded Library Hit within 5.0Å range: probe atom residue distance (Å) B Occ B:F1271 b:52.8 occ:1.00 F B:S721271 0.0 52.8 1.0 C23 B:S721271 1.4 48.7 1.0 C24 B:S721271 2.3 46.2 1.0 C22 B:S721271 2.3 46.0 1.0 C25 B:S721271 3.6 44.0 1.0 C21 B:S721271 3.6 44.0 1.0 C20 B:S721271 4.1 42.2 1.0 O B:ALA198 4.2 43.8 1.0 O B:HOH2234 4.7 44.7 1.0

Fluorine binding site 3 out of 4 in the Inha in Complex with A Dna Encoded Library Hit


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Inha in Complex with A Dna Encoded Library Hit within 5.0Å range: probe atom residue distance (Å) B Occ C:F1271 b:61.0 occ:1.00 F C:S721271 0.0 61.0 1.0 C23 C:S721271 1.4 60.2 1.0 C22 C:S721271 2.3 59.8 1.0 C24 C:S721271 2.3 58.8 1.0 C21 C:S721271 3.6 57.5 1.0 C25 C:S721271 3.6 56.8 1.0 O C:MET103 4.0 38.1 1.0 C20 C:S721271 4.1 54.3 1.0 CA C:GLY104 4.2 36.4 1.0 C C:MET103 4.4 37.2 1.0 N C:GLY104 4.6 35.4 1.0 CG C:MET103 4.7 34.6 1.0 CE C:MET103 4.9 35.4 1.0 CD1 C:ILE215 5.0 45.1 1.0

Fluorine binding site 4 out of 4 in the Inha in Complex with A Dna Encoded Library Hit


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Inha in Complex with A Dna Encoded Library Hit within 5.0Å range: probe atom residue distance (Å) B Occ D:F1271 b:56.5 occ:1.00 F D:S721271 0.0 56.5 1.0 C23 D:S721271 1.4 55.1 1.0 C22 D:S721271 2.3 53.7 1.0 C24 D:S721271 2.4 54.1 1.0 C21 D:S721271 3.6 53.7 1.0 C25 D:S721271 3.6 53.2 1.0 C20 D:S721271 4.1 52.6 1.0 O D:HOH2147 4.5 45.8 1.0

H.H.Soutter, P.Centrella, M.A.Clark, J.W.Cuozzo, C.E.Dumelin, M.-A.Guie, S.Habeshian, A.D.Keefe, K.M.Kennedy, E.A.Sigel, D.M.Troast, Y.Zhang, A.D.Ferguson, G.Davies, E.R.Stead, J.Breed, P.Madhavapeddi, J.A.Read. Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using Dna-Encoded Library Technology Proc.Natl.Acad.Sci.Usa V. 113 E7780 2016.
ISSN: ISSN 0027-8424
PubMed: 27864515
DOI: 10.1073/PNAS.1610978113