Atomistry » Iron » PDB 7fc0-7k5f » 7jy3
Atomistry »
  Iron »
    PDB 7fc0-7k5f »
      7jy3 »

Iron in PDB 7jy3: Structure of Hba with Compound 23 (Pf-07059013)

Protein crystallography data

The structure of Structure of Hba with Compound 23 (Pf-07059013), PDB code: 7jy3 was solved by J.Jasti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.69 / 1.48
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 53.77, 82.47, 65.08, 90, 99.54, 90
R / Rfree (%) 18 / 20.7

Other elements in 7jy3:

The structure of Structure of Hba with Compound 23 (Pf-07059013) also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Hba with Compound 23 (Pf-07059013) (pdb code 7jy3). 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 23 (Pf-07059013), PDB code: 7jy3:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 7jy3

Go back to Iron Binding Sites List in 7jy3
Iron binding site 1 out of 4 in the Structure of Hba with Compound 23 (Pf-07059013)


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 23 (Pf-07059013) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe201

b:17.6
occ:1.00
FE A:HEM201 0.0 17.6 1.0
NC A:HEM201 1.9 17.4 1.0
NB A:HEM201 2.0 17.3 1.0
NA A:HEM201 2.0 18.1 1.0
ND A:HEM201 2.0 17.7 1.0
O1 A:OXY202 2.0 32.2 1.0
NE2 A:HIS87 2.1 15.6 1.0
O2 A:OXY202 2.8 37.4 1.0
C4B A:HEM201 2.9 17.5 1.0
C1C A:HEM201 3.0 17.2 1.0
C1B A:HEM201 3.0 17.7 1.0
C4D A:HEM201 3.0 18.1 1.0
C1D A:HEM201 3.0 18.0 1.0
C4A A:HEM201 3.0 18.1 1.0
CE1 A:HIS87 3.0 15.8 1.0
C4C A:HEM201 3.0 17.6 1.0
C1A A:HEM201 3.0 18.4 1.0
CD2 A:HIS87 3.2 15.1 1.0
CHC A:HEM201 3.3 18.0 1.0
CHB A:HEM201 3.4 18.3 1.0
CHA A:HEM201 3.4 18.7 1.0
CHD A:HEM201 3.4 18.3 1.0
C2C A:HEM201 4.2 17.8 1.0
ND1 A:HIS87 4.2 16.5 1.0
C2B A:HEM201 4.2 17.8 1.0
C3B A:HEM201 4.2 18.0 1.0
C3C A:HEM201 4.3 17.8 1.0
CG A:HIS87 4.3 14.6 1.0
NE2 A:HIS58 4.3 27.9 1.0
C3A A:HEM201 4.3 18.8 1.0
C2D A:HEM201 4.3 18.4 1.0
C3D A:HEM201 4.3 18.6 1.0
C2A A:HEM201 4.3 19.0 1.0
CE1 A:HIS58 4.6 27.6 1.0
CG2 A:VAL62 4.9 23.4 1.0

Iron binding site 2 out of 4 in 7jy3

Go back to Iron Binding Sites List in 7jy3
Iron binding site 2 out of 4 in the Structure of Hba with Compound 23 (Pf-07059013)


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 23 (Pf-07059013) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe201

b:16.3
occ:1.00
FE B:HEM201 0.0 16.3 1.0
NA B:HEM201 2.0 16.7 1.0
ND B:HEM201 2.0 16.7 1.0
NC B:HEM201 2.0 16.2 1.0
NB B:HEM201 2.0 16.1 1.0
O1 B:OXY202 2.0 27.7 1.0
NE2 B:HIS92 2.1 16.7 1.0
O2 B:OXY202 2.8 35.5 1.0
C4D B:HEM201 3.0 17.1 1.0
C1B B:HEM201 3.0 16.6 1.0
C1A B:HEM201 3.0 17.0 1.0
C4A B:HEM201 3.0 16.8 1.0
C1D B:HEM201 3.0 17.1 1.0
C4C B:HEM201 3.0 16.5 1.0
C4B B:HEM201 3.0 16.4 1.0
CE1 B:HIS92 3.0 16.5 1.0
C1C B:HEM201 3.1 16.1 1.0
CD2 B:HIS92 3.1 17.3 1.0
CHB B:HEM201 3.4 17.0 1.0
CHA B:HEM201 3.4 17.5 1.0
CHD B:HEM201 3.4 17.3 1.0
CHC B:HEM201 3.4 16.8 1.0
NE2 B:HIS63 4.2 24.9 1.0
ND1 B:HIS92 4.2 18.4 1.0
C2A B:HEM201 4.2 17.5 1.0
C3A B:HEM201 4.2 17.4 1.0
CG B:HIS92 4.2 17.6 1.0
C2B B:HEM201 4.3 16.7 1.0
C2D B:HEM201 4.3 17.6 1.0
C2C B:HEM201 4.3 16.7 1.0
C3D B:HEM201 4.3 17.9 1.0
C3C B:HEM201 4.3 16.7 1.0
C3B B:HEM201 4.3 16.8 1.0
CG2 B:VAL67 4.7 18.9 1.0
CE1 B:HIS63 4.9 24.9 1.0

Iron binding site 3 out of 4 in 7jy3

Go back to Iron Binding Sites List in 7jy3
Iron binding site 3 out of 4 in the Structure of Hba with Compound 23 (Pf-07059013)


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 23 (Pf-07059013) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe202

b:14.9
occ:1.00
FE C:HEM202 0.0 14.9 1.0
NC C:HEM202 2.0 14.7 1.0
NA C:HEM202 2.0 15.3 1.0
ND C:HEM202 2.0 14.9 1.0
O1 C:OXY203 2.0 24.5 1.0
NB C:HEM202 2.0 14.6 1.0
NE2 C:HIS87 2.1 14.9 1.0
O2 C:OXY203 2.7 27.6 1.0
C4D C:HEM202 3.0 15.3 1.0
C4B C:HEM202 3.0 14.8 1.0
C1C C:HEM202 3.0 14.6 1.0
C1D C:HEM202 3.0 15.2 1.0
C1B C:HEM202 3.0 15.0 1.0
C1A C:HEM202 3.0 15.5 1.0
C4A C:HEM202 3.0 15.3 1.0
C4C C:HEM202 3.0 14.8 1.0
CE1 C:HIS87 3.0 15.2 1.0
CD2 C:HIS87 3.2 15.2 1.0
CHC C:HEM202 3.4 15.3 1.0
CHA C:HEM202 3.4 15.9 1.0
CHB C:HEM202 3.4 15.5 1.0
CHD C:HEM202 3.4 15.5 1.0
ND1 C:HIS87 4.2 15.7 1.0
C2C C:HEM202 4.2 15.0 1.0
C2B C:HEM202 4.2 15.0 1.0
C2D C:HEM202 4.3 15.6 1.0
C3C C:HEM202 4.3 15.1 1.0
C3B C:HEM202 4.3 15.2 1.0
C3D C:HEM202 4.3 15.8 1.0
NE2 C:HIS58 4.3 19.5 1.0
C3A C:HEM202 4.3 16.0 1.0
CG C:HIS87 4.3 14.1 1.0
C2A C:HEM202 4.3 16.1 1.0
CE1 C:HIS58 4.6 20.0 1.0
CG2 C:VAL62 4.9 17.0 1.0

Iron binding site 4 out of 4 in 7jy3

Go back to Iron Binding Sites List in 7jy3
Iron binding site 4 out of 4 in the Structure of Hba with Compound 23 (Pf-07059013)


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 23 (Pf-07059013) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe201

b:14.6
occ:1.00
FE D:HEM201 0.0 14.6 1.0
NA D:HEM201 2.0 14.9 1.0
ND D:HEM201 2.0 14.8 1.0
NB D:HEM201 2.0 14.3 1.0
O1 D:OXY202 2.0 21.7 1.0
NC D:HEM201 2.0 14.4 1.0
NE2 D:HIS92 2.1 15.7 1.0
O2 D:OXY202 2.8 30.6 1.0
C4D D:HEM201 3.0 15.3 1.0
C1B D:HEM201 3.0 14.7 1.0
C1D D:HEM201 3.0 15.2 1.0
C4C D:HEM201 3.0 14.7 1.0
C4B D:HEM201 3.0 14.5 1.0
C1A D:HEM201 3.0 15.2 1.0
C4A D:HEM201 3.0 14.9 1.0
CE1 D:HIS92 3.1 14.8 1.0
C1C D:HEM201 3.1 14.3 1.0
CD2 D:HIS92 3.2 15.9 1.0
CHA D:HEM201 3.4 15.6 1.0
CHB D:HEM201 3.4 15.2 1.0
CHD D:HEM201 3.4 15.5 1.0
CHC D:HEM201 3.4 14.9 1.0
NE2 D:HIS63 4.2 20.8 1.0
ND1 D:HIS92 4.2 15.9 1.0
C2B D:HEM201 4.2 14.8 1.0
CG D:HIS92 4.3 16.4 1.0
C2D D:HEM201 4.3 15.7 1.0
C2A D:HEM201 4.3 15.7 1.0
C2C D:HEM201 4.3 14.8 1.0
C3A D:HEM201 4.3 15.5 1.0
C3C D:HEM201 4.3 14.9 1.0
C3D D:HEM201 4.3 16.0 1.0
C3B D:HEM201 4.3 15.0 1.0
CG2 D:VAL67 4.7 14.7 1.0
CE1 D:HIS63 4.9 20.8 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: Thu Aug 8 05:56:48 2024

Last articles

F in 7RFS
F in 7REM
F in 7REK
F in 7REL
F in 7RE2
F in 7REE
F in 7RE1
F in 7RE0
F in 7RDY
F in 7RDX
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy