Fluorine in PDB 7jy0: Structure of Hba with Compound 9

The structure of Structure of Hba with Compound 9, PDB code: 7jy0 was solved by J.Jasti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	62.75 / 1.63
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.23, 82.52, 63.75, 90, 100.17, 90
R / Rfree (%)	17 / 19.7

The structure of Structure of Hba with Compound 9 also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Fluorine atom in the Structure of Hba with Compound 9 (pdb code 7jy0). 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 9, PDB code: 7jy0:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of Hba with Compound 9


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 9 within 5.0Å range: probe atom residue distance (Å) B Occ A:F205 b:48.6 occ:1.00 F14 A:VOM205 0.0 48.6 1.0 C5 A:VOM205 1.4 47.3 1.0 C6 A:VOM205 2.3 44.9 1.0 C4 A:VOM205 2.3 47.2 1.0 CB C:PRO77 3.5 26.3 1.0 C7 A:VOM205 3.6 43.4 1.0 O C:HOH319 3.6 32.2 1.0 C3 A:VOM205 3.6 45.4 1.0 OD1 C:ASN78 3.9 36.2 0.5 C8 A:VOM205 4.1 43.2 1.0 ND2 C:ASN78 4.1 40.2 0.5 CG C:ASN78 4.2 45.8 0.5 CG C:PRO77 4.2 30.0 1.0 N C:ASN78 4.6 28.4 1.0 CA C:PRO77 4.7 23.3 1.0 C C:PRO77 4.8 28.6 1.0 C2 A:VOM205 4.8 47.3 1.0 O A:HOH322 4.9 32.1 1.0 O15 A:VOM205 5.0 47.1 1.0 CD C:PRO77 5.0 26.0 1.0

Fluorine binding site 2 out of 2 in the Structure of Hba with Compound 9


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 9 within 5.0Å range: probe atom residue distance (Å) B Occ C:F201 b:44.1 occ:1.00 F14 C:VOM201 0.0 44.1 1.0 C5 C:VOM201 1.4 44.3 1.0 C6 C:VOM201 2.3 43.1 1.0 C4 C:VOM201 2.4 44.5 1.0 CB A:PRO77 3.5 28.9 1.0 O A:HOH324 3.5 31.4 1.0 C7 C:VOM201 3.6 42.5 1.0 C3 C:VOM201 3.6 43.2 1.0 OD1 A:ASN78 3.8 61.4 1.0 CG A:ASN78 4.0 62.6 1.0 ND2 A:ASN78 4.0 57.8 1.0 C8 C:VOM201 4.1 43.8 1.0 CG A:PRO77 4.2 33.2 1.0 N A:ASN78 4.4 26.5 1.0 O C:HOH424 4.5 50.8 1.0 C A:PRO77 4.7 30.8 1.0 CA A:PRO77 4.7 26.6 1.0 C2 C:VOM201 4.8 42.2 1.0 CD A:PRO77 5.0 28.8 1.0 O15 C:VOM201 5.0 41.9 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