Fluorine in PDB 5g0u: 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: 5g0u 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)	67.88 / 1.73
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	65.467, 114.117, 68.482, 90.00, 97.62, 90.00
R / Rfree (%)	18.2 / 21.7

The binding sites of Fluorine atom in the Inha in Complex with A Dna Encoded Library Hit (pdb code 5g0u). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Inha in Complex with A Dna Encoded Library Hit, PDB code: 5g0u:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 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:F302 b:34.0 occ:1.00 F A:9CV302 0.0 34.0 1.0 C21 A:9CV302 1.4 33.9 1.0 C22 A:9CV302 2.4 34.2 1.0 C20 A:9CV302 2.4 32.1 1.0 O1 A:9CV302 2.7 33.3 1.0 N A:ILE202 3.3 32.1 1.0 O A:ALA198 3.3 33.1 1.0 CB A:ILE202 3.5 34.2 1.0 C19 A:9CV302 3.6 32.5 1.0 C23 A:9CV302 3.6 33.7 1.0 CA A:ILE202 3.6 32.2 1.0 CB A:ALA201 3.7 35.7 1.0 C A:ALA201 3.9 35.9 1.0 C24 A:9CV302 3.9 34.8 1.0 C18 A:9CV302 4.1 32.1 1.0 C A:ALA198 4.3 35.8 1.0 CA A:ALA201 4.4 34.6 1.0 CG2 A:ILE202 4.4 34.2 1.0 CG1 A:ILE202 4.4 34.8 1.0 O A:HOH544 4.6 37.8 1.0 C29 A:9CV302 4.6 33.5 1.0 O A:ALA201 4.7 36.4 1.0 CA A:ALA198 4.7 31.8 1.0 CD1 A:ILE202 4.8 42.9 1.0 CB A:LEU207 4.8 28.4 1.0 CB A:ALA206 4.8 33.5 1.0 C25 A:9CV302 4.9 34.5 1.0 CB A:ALA198 5.0 32.5 1.0

Fluorine binding site 2 out of 2 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 D:F302 b:28.0 occ:1.00 F D:9CV302 0.0 28.0 1.0 C21 D:9CV302 1.4 29.7 1.0 C22 D:9CV302 2.3 31.8 1.0 C20 D:9CV302 2.4 29.9 1.0 O1 D:9CV302 2.7 33.8 1.0 O D:ALA198 3.3 34.6 1.0 N D:ILE202 3.3 30.3 1.0 CB D:ILE202 3.5 32.3 1.0 C23 D:9CV302 3.6 32.5 1.0 C19 D:9CV302 3.6 32.0 1.0 CA D:ILE202 3.6 30.4 1.0 CB D:ALA201 3.8 32.5 1.0 C24 D:9CV302 3.9 31.8 1.0 C D:ALA201 4.0 35.2 1.0 C18 D:9CV302 4.1 31.7 1.0 O D:HOH547 4.2 42.4 1.0 C D:ALA198 4.3 36.0 1.0 CG1 D:ILE202 4.4 33.1 1.0 CG2 D:ILE202 4.4 31.3 1.0 CA D:ALA201 4.5 31.7 1.0 C29 D:9CV302 4.5 29.0 1.0 CD1 D:ILE202 4.7 36.3 1.0 CA D:ALA198 4.7 33.8 1.0 CB D:LEU207 4.7 27.3 1.0 O D:ALA201 4.8 35.6 1.0 C25 D:9CV302 4.9 32.7 1.0 CB D:ALA198 4.9 34.4 1.0 CB D:ALA206 4.9 32.5 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