Fluorine in PDB 7jy1: Structure of Hba with Compound 19

The structure of Structure of Hba with Compound 19, PDB code: 7jy1 was solved by J.Jasti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	63.98 / 1.59
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	53.72, 81.39, 64.5, 90, 97.27, 90
R / Rfree (%)	17.1 / 19.3

The structure of Structure of Hba with Compound 19 also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Fluorine atom in the Structure of Hba with Compound 19 (pdb code 7jy1). 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 19, PDB code: 7jy1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of Hba with Compound 19


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 19 within 5.0Å range: probe atom residue distance (Å) B Occ C:F201 b:21.1 occ:1.00 F33 C:VOP201 0.0 21.1 1.0 C26 C:VOP201 1.4 20.5 1.0 C25 C:VOP201 2.3 14.7 1.0 C27 C:VOP201 2.4 15.6 1.0 O C:HOH316 3.1 26.2 1.0 CG2 A:THR134 3.3 17.5 1.0 O A:HOH364 3.4 24.3 1.0 F33 C:VOP205 3.5 20.1 1.0 C28 C:VOP201 3.6 18.1 1.0 C24 C:VOP201 3.6 15.6 1.0 C26 C:VOP205 3.9 19.6 1.0 CG2 C:VAL1 3.9 21.6 1.0 O A:HOH347 3.9 21.0 1.0 CB A:THR134 3.9 13.4 1.0 O C:HOH319 4.1 21.3 1.0 C29 C:VOP201 4.1 14.8 1.0 C25 C:VOP205 4.2 14.9 1.0 N C:VAL1 4.3 17.4 1.0 C27 C:VOP205 4.5 18.0 1.0 OG1 A:THR134 4.6 15.5 1.0 CA C:VAL1 4.8 17.0 1.0 O A:SER131 4.8 15.6 1.0 C23 C:VOP201 4.8 14.8 1.0 CG2 A:VAL135 4.9 17.8 1.0 CB C:VAL1 4.9 21.3 1.0

Fluorine binding site 2 out of 2 in the Structure of Hba with Compound 19


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 19 within 5.0Å range: probe atom residue distance (Å) B Occ C:F205 b:20.1 occ:1.00 F33 C:VOP205 0.0 20.1 1.0 C26 C:VOP205 1.4 19.6 1.0 C25 C:VOP205 2.3 14.9 1.0 C27 C:VOP205 2.4 18.0 1.0 O A:HOH364 3.0 24.3 1.0 CG2 C:THR134 3.3 15.7 1.0 F33 C:VOP201 3.5 21.1 1.0 O C:HOH316 3.6 26.2 1.0 C28 C:VOP205 3.6 17.6 1.0 C24 C:VOP205 3.6 14.2 1.0 CG2 A:VAL1 3.8 19.0 1.0 C26 C:VOP201 3.8 20.5 1.0 CB C:THR134 3.9 13.4 1.0 O C:HOH319 4.0 21.3 1.0 C29 C:VOP205 4.1 14.2 1.0 C25 C:VOP201 4.1 14.7 1.0 O A:HOH347 4.2 21.0 1.0 N A:VAL1 4.3 16.5 1.0 C27 C:VOP201 4.5 15.6 1.0 OG1 C:THR134 4.7 15.6 1.0 CA A:VAL1 4.7 15.0 1.0 CG2 C:VAL135 4.8 16.4 1.0 O C:SER131 4.8 16.5 1.0 C23 C:VOP205 4.8 13.8 1.0 OG C:SER131 4.8 26.1 0.5 CB A:VAL1 4.9 18.9 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