Atomistry » Fluorine » PDB 7jut-7k6m » 7jxz
Atomistry »
  Fluorine »
    PDB 7jut-7k6m »
      7jxz »

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

Protein crystallography data

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

Other elements in 7jxz:

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

Iron (Fe) 4 atoms

Fluorine Binding Sites:

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 7jxz

Go back to Fluorine Binding Sites List in 7jxz
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 7jxz

Go back to Fluorine Binding Sites List in 7jxz
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

Reference:

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
Page generated: Tue Jul 15 20:39:18 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy