Iron 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:

Fluorine

(F)

2 atoms

The binding sites of Iron atom in the Structure of Hba with Compound (S)-4 (pdb code 7jxz). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Structure of Hba with Compound (S)-4, PDB code: 7jxz:
Jump to Iron binding site number: 1; 2; 3; 4;

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


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Hba with Compound (S)-4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:26.9 occ:1.00 FE A:HEM201 0.0 26.9 1.0 NA A:HEM201 2.0 27.1 1.0 NB A:HEM201 2.0 26.6 1.0 NC A:HEM201 2.0 26.8 1.0 ND A:HEM201 2.0 27.0 1.0 NE2 A:HIS87 2.0 13.7 1.0 O A:CMO202 2.7 42.5 1.0 C4B A:HEM201 2.9 26.9 1.0 CE1 A:HIS87 3.0 13.4 1.0 C1B A:HEM201 3.0 27.0 1.0 C1D A:HEM201 3.0 27.4 1.0 C4D A:HEM201 3.0 27.4 1.0 C1C A:HEM201 3.0 26.7 1.0 C4A A:HEM201 3.0 27.1 1.0 C1A A:HEM201 3.0 27.3 1.0 C4C A:HEM201 3.0 27.0 1.0 CD2 A:HIS87 3.0 14.2 1.0 CHC A:HEM201 3.3 27.3 1.0 CHB A:HEM201 3.4 27.4 1.0 CHA A:HEM201 3.4 27.8 1.0 CHD A:HEM201 3.4 27.7 1.0 C A:CMO202 3.6 42.8 1.0 ND1 A:HIS87 4.1 13.9 1.0 CG A:HIS87 4.1 13.9 1.0 C2B A:HEM201 4.2 27.1 1.0 C3B A:HEM201 4.2 27.3 1.0 NE2 A:HIS58 4.2 28.9 1.0 C3A A:HEM201 4.2 27.7 1.0 C2A A:HEM201 4.2 27.8 1.0 C2C A:HEM201 4.2 27.3 1.0 C2D A:HEM201 4.3 27.8 1.0 C3D A:HEM201 4.3 27.9 1.0 C3C A:HEM201 4.3 27.3 1.0 CE1 A:HIS58 4.7 28.7 1.0 CG2 A:VAL62 4.9 29.0 1.0

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


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Hba with Compound (S)-4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:30.2 occ:1.00 FE B:HEM201 0.0 30.2 1.0 ND B:HEM201 1.9 30.4 1.0 NA B:HEM201 2.0 30.5 1.0 NC B:HEM201 2.0 30.1 1.0 NB B:HEM201 2.0 30.0 1.0 NE2 B:HIS92 2.1 35.5 1.0 O B:CMO202 2.1 22.3 1.0 C1D B:HEM201 2.9 30.7 1.0 C4D B:HEM201 3.0 30.7 1.0 C4C B:HEM201 3.0 30.3 1.0 CE1 B:HIS92 3.0 35.7 1.0 C1B B:HEM201 3.0 30.4 1.0 C1A B:HEM201 3.0 30.7 1.0 C4B B:HEM201 3.0 30.2 1.0 C4A B:HEM201 3.0 30.5 1.0 C1C B:HEM201 3.0 30.0 1.0 C B:CMO202 3.1 23.5 1.0 CD2 B:HIS92 3.1 35.9 1.0 CHD B:HEM201 3.3 31.1 1.0 CHA B:HEM201 3.3 31.2 1.0 CHB B:HEM201 3.4 30.8 1.0 CHC B:HEM201 3.4 30.7 1.0 ND1 B:HIS92 4.2 36.1 1.0 NE2 B:HIS63 4.2 25.4 1.0 C2D B:HEM201 4.2 31.1 1.0 C2A B:HEM201 4.2 31.2 1.0 C3A B:HEM201 4.2 31.1 1.0 CG B:HIS92 4.2 34.6 1.0 C3C B:HEM201 4.2 30.7 1.0 C3D B:HEM201 4.2 31.2 1.0 C2B B:HEM201 4.2 30.5 1.0 C2C B:HEM201 4.2 30.6 1.0 C3B B:HEM201 4.3 30.7 1.0 CE1 B:HIS63 4.7 25.2 1.0 CG2 B:VAL67 5.0 23.5 1.0

Iron binding site 3 out of 4 in the Structure of Hba with Compound (S)-4


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of Hba with Compound (S)-4 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe201 b:19.5 occ:1.00 FE C:HEM201 0.0 19.5 1.0 NC C:HEM201 1.9 19.3 1.0 NB C:HEM201 2.0 19.3 1.0 ND C:HEM201 2.0 19.6 1.0 NA C:HEM201 2.0 19.9 1.0 NE2 C:HIS87 2.0 14.1 1.0 O C:CMO202 2.2 35.2 1.0 C4B C:HEM201 2.9 19.5 1.0 C1D C:HEM201 3.0 19.9 1.0 C1C C:HEM201 3.0 19.1 1.0 CE1 C:HIS87 3.0 14.3 1.0 C1B C:HEM201 3.0 19.7 1.0 C4D C:HEM201 3.0 20.1 1.0 C4C C:HEM201 3.0 19.4 1.0 CD2 C:HIS87 3.0 14.8 1.0 C1A C:HEM201 3.1 20.1 1.0 C4A C:HEM201 3.1 19.9 1.0 C C:CMO202 3.1 36.7 1.0 CHC C:HEM201 3.3 19.9 1.0 CHD C:HEM201 3.4 20.2 1.0 CHB C:HEM201 3.4 20.3 1.0 CHA C:HEM201 3.4 20.6 1.0 ND1 C:HIS87 4.1 16.3 1.0 CG C:HIS87 4.1 15.5 1.0 C2C C:HEM201 4.2 19.6 1.0 NE2 C:HIS58 4.2 25.2 1.0 C2B C:HEM201 4.2 19.8 1.0 C3B C:HEM201 4.2 20.0 1.0 C3A C:HEM201 4.2 20.5 1.0 C3C C:HEM201 4.3 19.7 1.0 C2D C:HEM201 4.3 20.4 1.0 C2A C:HEM201 4.3 20.6 1.0 C3D C:HEM201 4.3 20.6 1.0 CE1 C:HIS58 4.7 24.2 1.0 CG2 C:VAL62 4.9 23.6 1.0

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


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of Hba with Compound (S)-4 within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe201 b:29.4 occ:1.00 FE D:HEM201 0.0 29.4 1.0 NA D:HEM201 1.9 29.6 1.0 ND D:HEM201 1.9 29.6 1.0 NC D:HEM201 2.0 29.3 1.0 NB D:HEM201 2.0 29.1 1.0 NE2 D:HIS92 2.1 44.1 1.0 O D:CMO202 2.3 41.5 1.0 C1D D:HEM201 2.9 30.0 1.0 C4D D:HEM201 3.0 29.9 1.0 C1A D:HEM201 3.0 29.8 1.0 C4C D:HEM201 3.0 29.6 1.0 C1B D:HEM201 3.0 29.4 1.0 C4A D:HEM201 3.0 29.6 1.0 C4B D:HEM201 3.0 29.4 1.0 C1C D:HEM201 3.0 29.3 1.0 CE1 D:HIS92 3.1 43.6 1.0 CD2 D:HIS92 3.1 44.2 1.0 C D:CMO202 3.3 42.2 1.0 CHD D:HEM201 3.3 30.4 1.0 CHA D:HEM201 3.3 30.3 1.0 CHB D:HEM201 3.4 29.9 1.0 CHC D:HEM201 3.4 29.9 1.0 NE2 D:HIS63 4.1 30.7 1.0 C2A D:HEM201 4.2 30.3 1.0 C2D D:HEM201 4.2 30.4 1.0 C3D D:HEM201 4.2 30.6 1.0 C3A D:HEM201 4.2 30.2 1.0 C3C D:HEM201 4.2 29.9 1.0 C2B D:HEM201 4.2 29.5 1.0 CG D:HIS92 4.3 42.3 1.0 C2C D:HEM201 4.3 29.9 1.0 ND1 D:HIS92 4.3 43.8 1.0 C3B D:HEM201 4.3 29.8 1.0 CE1 D:HIS63 4.7 30.6 1.0 CG2 D:VAL67 4.9 26.9 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