Fluorine in PDB 7jxz: Structure of Hba with Compound (S)-4

The structure of Structure of Hba with Compound (S)-4, PDB code: 7jxz was solved by J.Jasti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.01 / 2.23
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	53.74, 56.31, 59.05, 96.2, 108.05, 117.6
R / Rfree (%)	20.8 / 24.7

The structure of Structure of Hba with Compound (S)-4 also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Fluorine atom in the Structure of Hba with Compound (S)-4 (pdb code 7jxz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Hba with Compound (S)-4, PDB code: 7jxz:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of Hba with Compound (S)-4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Hba with Compound (S)-4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F204 b:31.4 occ:1.00 F1 A:VOJ204 0.0 31.4 1.0 C14 A:VOJ204 1.4 29.4 1.0 C15 A:VOJ204 2.3 27.6 1.0 C13 A:VOJ204 2.3 27.6 1.0 CB C:PRO77 3.2 33.3 1.0 C16 A:VOJ204 3.6 27.1 1.0 C12 A:VOJ204 3.6 28.2 1.0 OD1 C:ASN78 3.7 68.8 1.0 CG C:PRO77 3.9 37.7 1.0 O A:HOH313 3.9 30.1 1.0 C17 A:VOJ204 4.1 27.8 1.0 CA C:PRO77 4.4 31.5 1.0 C C:PRO77 4.6 35.0 1.0 CG C:ASN78 4.7 73.3 1.0 N C:ASN78 4.7 32.9 1.0 O1 A:VOJ204 4.8 33.1 1.0 C10 A:VOJ204 4.8 32.4 1.0 CD C:PRO77 4.9 33.0 1.0 CD1 C:TYR140 5.0 30.2 1.0

Fluorine binding site 2 out of 2 in the Structure of Hba with Compound (S)-4


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Hba with Compound (S)-4 within 5.0Å range: probe atom residue distance (Å) B Occ C:F205 b:29.5 occ:1.00 F1 C:VOJ205 0.0 29.5 1.0 C14 C:VOJ205 1.4 27.4 1.0 C15 C:VOJ205 2.3 27.9 1.0 C13 C:VOJ205 2.3 25.4 1.0 CB A:PRO77 3.3 27.7 1.0 C16 C:VOJ205 3.6 25.5 1.0 C12 C:VOJ205 3.6 24.4 1.0 OD1 A:ASN78 3.6 56.3 1.0 CG A:PRO77 4.0 30.3 1.0 C17 C:VOJ205 4.1 25.1 1.0 CA A:PRO77 4.6 26.8 1.0 CG A:ASN78 4.6 65.6 1.0 O A:HOH304 4.7 32.6 1.0 C A:PRO77 4.7 30.7 1.0 O1 C:VOJ205 4.8 29.6 1.0 N A:ASN78 4.8 29.5 1.0 C10 C:VOJ205 4.8 27.7 1.0 CD A:PRO77 4.9 26.2 1.0

A.Gopalsamy, A.E.Aulabaugh, A.Barakat, K.C.Beaumont, S.Cabral, D.P.Canterbury, A.Casimiro-Garcia, J.S.Chang, M.Z.Chen, C.Choi, R.L.Dow, O.O.Fadeyi, X.Feng, S.P.France, R.M.Howard, J.M.Janz, J.Jasti, R.Jasuja, L.H.Jones, A.King-Ahmad, K.M.Knee, J.T.Kohrt, C.Limberakis, S.Liras, C.A.Martinez, K.F.Mcclure, A.Narayanan, J.Narula, J.J.Novak, T.N.O'connell, M.D.Parikh, D.W.Piotrowski, O.Plotnikova, R.P.Robinson, P.V.Sahasrabudhe, R.Sharma, B.A.Thuma, D.Vasa, L.Wei, A.Z.Wenzel, J.M.Withka, J.Xiao, H.G.Yayla. Pf-07059013: A Noncovalent Modulator of Hemoglobin For Treatment of Sickle Cell Disease. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 33356244
DOI: 10.1021/ACS.JMEDCHEM.0C01518