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Iron in PDB 5whr: Discovery of A Novel and Selective Ido-1 Inhibitor Pf-06840003 and Its Characterization As A Potential Clinical Candidate.

Enzymatic activity of Discovery of A Novel and Selective Ido-1 Inhibitor Pf-06840003 and Its Characterization As A Potential Clinical Candidate.

All present enzymatic activity of Discovery of A Novel and Selective Ido-1 Inhibitor Pf-06840003 and Its Characterization As A Potential Clinical Candidate.:
1.13.11.52;

Protein crystallography data

The structure of Discovery of A Novel and Selective Ido-1 Inhibitor Pf-06840003 and Its Characterization As A Potential Clinical Candidate., PDB code: 5whr was solved by S.E.Greasley, S.E.Kaiser, J.L.Feng, A.Stewart, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 65.56 / 2.28
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 85.200, 91.990, 131.120, 90.00, 90.00, 90.00
R / Rfree (%) 20 / 22.8

Other elements in 5whr:

The structure of Discovery of A Novel and Selective Ido-1 Inhibitor Pf-06840003 and Its Characterization As A Potential Clinical Candidate. also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Discovery of A Novel and Selective Ido-1 Inhibitor Pf-06840003 and Its Characterization As A Potential Clinical Candidate. (pdb code 5whr). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Discovery of A Novel and Selective Ido-1 Inhibitor Pf-06840003 and Its Characterization As A Potential Clinical Candidate., PDB code: 5whr:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5whr

Go back to Iron Binding Sites List in 5whr
Iron binding site 1 out of 2 in the Discovery of A Novel and Selective Ido-1 Inhibitor Pf-06840003 and Its Characterization As A Potential Clinical Candidate.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Discovery of A Novel and Selective Ido-1 Inhibitor Pf-06840003 and Its Characterization As A Potential Clinical Candidate. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:42.8
occ:1.00
 FE A:HEM501 0.0 42.8 1.0
NC A:HEM501 1.9 42.8 1.0
ND A:HEM501 2.0 43.0 1.0
NA A:HEM501 2.0 42.9 1.0
NE2 A:HIS346 2.0 52.7 1.0
NB A:HEM501 2.0 42.6 1.0
H1 A:AOJ502 2.8 44.5 1.0
CE1 A:HIS346 3.0 52.7 1.0
C1D A:HEM501 3.0 43.3 1.0
CD2 A:HIS346 3.0 52.9 1.0
C4C A:HEM501 3.0 43.0 1.0
C4D A:HEM501 3.0 43.2 1.0
C4B A:HEM501 3.0 42.9 1.0
C1C A:HEM501 3.0 42.8 1.0
C1B A:HEM501 3.0 42.9 1.0
C4A A:HEM501 3.1 43.0 1.0
C1A A:HEM501 3.1 43.0 1.0
H5 A:AOJ502 3.4 40.8 1.0
CHD A:HEM501 3.4 43.8 1.0
CHC A:HEM501 3.5 43.4 1.0
CHB A:HEM501 3.5 43.4 1.0
CHA A:HEM501 3.5 43.5 1.0
C1 A:AOJ502 3.8 44.9 1.0
O2 A:AOJ502 4.0 44.4 1.0
C4 A:AOJ502 4.0 45.8 1.0
ND1 A:HIS346 4.1 53.5 1.0
C5 A:AOJ502 4.1 41.8 1.0
CG A:HIS346 4.1 52.1 1.0
C3C A:HEM501 4.3 43.6 1.0
C3A A:HEM501 4.3 43.5 1.0
C2C A:HEM501 4.3 43.2 1.0
C3D A:HEM501 4.3 43.7 1.0
C2B A:HEM501 4.3 43.1 1.0
C2A A:HEM501 4.3 43.4 1.0
C2D A:HEM501 4.3 43.8 1.0
C3B A:HEM501 4.3 43.3 1.0
C12 A:AOJ502 4.3 44.3 1.0
CB A:ALA264 4.6 38.9 1.0
H2 A:AOJ502 4.8 42.8 1.0
C2 A:AOJ502 4.9 43.5 1.0
N1 A:AOJ502 4.9 47.1 1.0

Iron binding site 2 out of 2 in 5whr

Go back to Iron Binding Sites List in 5whr
Iron binding site 2 out of 2 in the Discovery of A Novel and Selective Ido-1 Inhibitor Pf-06840003 and Its Characterization As A Potential Clinical Candidate.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Discovery of A Novel and Selective Ido-1 Inhibitor Pf-06840003 and Its Characterization As A Potential Clinical Candidate. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:44.5
occ:1.00
 FE B:HEM501 0.0 44.5 1.0
NA B:HEM501 2.0 44.6 1.0
NC B:HEM501 2.0 44.5 1.0
NB B:HEM501 2.0 44.3 1.0
ND B:HEM501 2.0 44.6 1.0
NE2 B:HIS346 2.1 44.4 1.0
H1 B:AOJ502 2.7 52.7 1.0
C1B B:HEM501 3.0 44.8 1.0
CE1 B:HIS346 3.0 44.2 1.0
C4A B:HEM501 3.0 44.7 1.0
C4B B:HEM501 3.0 44.6 1.0
C1D B:HEM501 3.0 44.9 1.0
C1C B:HEM501 3.0 44.4 1.0
C4D B:HEM501 3.0 44.8 1.0
C1A B:HEM501 3.1 44.8 1.0
C4C B:HEM501 3.1 44.6 1.0
CD2 B:HIS346 3.2 45.1 1.0
H5 B:AOJ502 3.3 54.3 1.0
CHB B:HEM501 3.4 45.1 1.0
CHC B:HEM501 3.4 45.2 1.0
CHD B:HEM501 3.5 45.4 1.0
CHA B:HEM501 3.5 45.1 1.0
C1 B:AOJ502 3.7 52.1 1.0
C5 B:AOJ502 4.0 53.5 1.0
O2 B:AOJ502 4.0 54.1 1.0
C4 B:AOJ502 4.1 53.3 1.0
ND1 B:HIS346 4.2 45.0 1.0
C12 B:AOJ502 4.2 52.3 1.0
CG B:HIS346 4.2 44.2 1.0
C3A B:HEM501 4.2 45.2 1.0
C2B B:HEM501 4.2 44.8 1.0
C2A B:HEM501 4.3 45.2 1.0
C2C B:HEM501 4.3 44.9 1.0
C3B B:HEM501 4.3 45.1 1.0
C3C B:HEM501 4.3 45.1 1.0
C2D B:HEM501 4.3 45.4 1.0
C3D B:HEM501 4.3 45.4 1.0
CB B:ALA264 4.6 47.5 1.0
H2 B:AOJ502 4.7 52.6 1.0
C2 B:AOJ502 4.7 52.9 1.0
N1 B:AOJ502 4.9 53.2 1.0

Reference:

S.Crosignani, P.Bingham, P.Bottemanne, H.Cannelle, S.Cauwenberghs, M.Cordonnier, D.Dalvie, F.Deroose, J.L.Feng, B.Gomes, S.Greasley, S.E.Kaiser, M.Kraus, M.Negrerie, K.Maegley, N.Miller, B.W.Murray, M.Schneider, J.Soloweij, A.E.Stewart, J.Tumang, V.R.Torti, B.Van Den Eynde, M.Wythes. Discovery of A Novel and Selective Indoleamine 2,3-Dioxygenase (Ido-1) Inhibitor 3-(5-Fluoro-1H-Indol-3-Yl)Pyrrolidine-2,5-Dione (EOS200271/Pf-06840003) and Its Characterization As A Potential Clinical Candidate. J. Med. Chem. V. 60 9617 2017.
ISSN: ISSN 1520-4804
PubMed: 29111717
DOI: 10.1021/ACS.JMEDCHEM.7B00974
Page generated: Tue Aug 6 11:09:42 2024

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