Atomistry » Iron » PDB 6ppu-6q9k » 6pu7
Atomistry »
  Iron »
    PDB 6ppu-6q9k »
      6pu7 »

Iron in PDB 6pu7: Human IDO1 in Complex with Compound 17 (N-{2-[(4-{N-[(7S)-4- Fluorobicyclo[4.2.0]Octa-1,3,5-Trien-7-Yl]-N'-Hydroxycarbamimidoyl}- 1,2,5-Oxadiazol-3-Yl)Sulfanyl]Ethyl}Acetamide)

Enzymatic activity of Human IDO1 in Complex with Compound 17 (N-{2-[(4-{N-[(7S)-4- Fluorobicyclo[4.2.0]Octa-1,3,5-Trien-7-Yl]-N'-Hydroxycarbamimidoyl}- 1,2,5-Oxadiazol-3-Yl)Sulfanyl]Ethyl}Acetamide)

All present enzymatic activity of Human IDO1 in Complex with Compound 17 (N-{2-[(4-{N-[(7S)-4- Fluorobicyclo[4.2.0]Octa-1,3,5-Trien-7-Yl]-N'-Hydroxycarbamimidoyl}- 1,2,5-Oxadiazol-3-Yl)Sulfanyl]Ethyl}Acetamide):
1.13.11.52;

Protein crystallography data

The structure of Human IDO1 in Complex with Compound 17 (N-{2-[(4-{N-[(7S)-4- Fluorobicyclo[4.2.0]Octa-1,3,5-Trien-7-Yl]-N'-Hydroxycarbamimidoyl}- 1,2,5-Oxadiazol-3-Yl)Sulfanyl]Ethyl}Acetamide), PDB code: 6pu7 was solved by C.A.Lesburg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 77.00 / 2.43
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 86.427, 96.516, 127.725, 90.00, 90.00, 90.00
R / Rfree (%) 20 / 25

Other elements in 6pu7:

The structure of Human IDO1 in Complex with Compound 17 (N-{2-[(4-{N-[(7S)-4- Fluorobicyclo[4.2.0]Octa-1,3,5-Trien-7-Yl]-N'-Hydroxycarbamimidoyl}- 1,2,5-Oxadiazol-3-Yl)Sulfanyl]Ethyl}Acetamide) also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Human IDO1 in Complex with Compound 17 (N-{2-[(4-{N-[(7S)-4- Fluorobicyclo[4.2.0]Octa-1,3,5-Trien-7-Yl]-N'-Hydroxycarbamimidoyl}- 1,2,5-Oxadiazol-3-Yl)Sulfanyl]Ethyl}Acetamide) (pdb code 6pu7). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Human IDO1 in Complex with Compound 17 (N-{2-[(4-{N-[(7S)-4- Fluorobicyclo[4.2.0]Octa-1,3,5-Trien-7-Yl]-N'-Hydroxycarbamimidoyl}- 1,2,5-Oxadiazol-3-Yl)Sulfanyl]Ethyl}Acetamide), PDB code: 6pu7:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6pu7

Go back to Iron Binding Sites List in 6pu7
Iron binding site 1 out of 2 in the Human IDO1 in Complex with Compound 17 (N-{2-[(4-{N-[(7S)-4- Fluorobicyclo[4.2.0]Octa-1,3,5-Trien-7-Yl]-N'-Hydroxycarbamimidoyl}- 1,2,5-Oxadiazol-3-Yl)Sulfanyl]Ethyl}Acetamide)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Human IDO1 in Complex with Compound 17 (N-{2-[(4-{N-[(7S)-4- Fluorobicyclo[4.2.0]Octa-1,3,5-Trien-7-Yl]-N'-Hydroxycarbamimidoyl}- 1,2,5-Oxadiazol-3-Yl)Sulfanyl]Ethyl}Acetamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:32.9
occ:1.00
 FE A:HEM501 0.0 32.9 1.0
NA A:HEM501 2.0 33.3 1.0
ND A:HEM501 2.1 35.1 1.0
NC A:HEM501 2.1 35.4 1.0
NB A:HEM501 2.1 35.0 1.0
NE2 A:HIS346 2.2 27.0 1.0
O11 A:OY4502 2.4 54.2 1.0
C1A A:HEM501 3.0 34.7 1.0
C4A A:HEM501 3.0 33.6 1.0
C4D A:HEM501 3.1 34.7 1.0
N10 A:OY4502 3.1 52.4 1.0
C1D A:HEM501 3.1 31.3 1.0
C4C A:HEM501 3.1 35.9 1.0
C1B A:HEM501 3.1 31.8 1.0
CD2 A:HIS346 3.1 28.4 1.0
C1C A:HEM501 3.1 37.1 1.0
C4B A:HEM501 3.2 33.1 1.0
CE1 A:HIS346 3.3 28.3 1.0
N8 A:OY4502 3.4 48.9 1.0
CHA A:HEM501 3.4 35.5 1.0
CHB A:HEM501 3.4 33.0 1.0
CHD A:HEM501 3.4 36.4 1.0
C9 A:OY4502 3.5 53.3 1.0
CHC A:HEM501 3.5 36.4 1.0
C2A A:HEM501 4.2 32.2 1.0
C3A A:HEM501 4.2 29.4 1.0
CG A:HIS346 4.3 29.6 1.0
C3D A:HEM501 4.3 31.9 1.0
C2D A:HEM501 4.3 35.3 1.0
ND1 A:HIS346 4.3 24.2 1.0
C3C A:HEM501 4.3 36.3 1.0
C2B A:HEM501 4.3 34.8 1.0
C2C A:HEM501 4.3 36.6 1.0
CB A:ALA264 4.4 36.3 1.0
C3B A:HEM501 4.4 35.0 1.0
C7 A:OY4502 4.7 46.8 1.0
C12 A:OY4502 4.7 56.9 1.0
N A:ALA264 5.0 36.4 1.0

Iron binding site 2 out of 2 in 6pu7

Go back to Iron Binding Sites List in 6pu7
Iron binding site 2 out of 2 in the Human IDO1 in Complex with Compound 17 (N-{2-[(4-{N-[(7S)-4- Fluorobicyclo[4.2.0]Octa-1,3,5-Trien-7-Yl]-N'-Hydroxycarbamimidoyl}- 1,2,5-Oxadiazol-3-Yl)Sulfanyl]Ethyl}Acetamide)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Human IDO1 in Complex with Compound 17 (N-{2-[(4-{N-[(7S)-4- Fluorobicyclo[4.2.0]Octa-1,3,5-Trien-7-Yl]-N'-Hydroxycarbamimidoyl}- 1,2,5-Oxadiazol-3-Yl)Sulfanyl]Ethyl}Acetamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:39.1
occ:1.00
 FE B:HEM501 0.0 39.1 1.0
NA B:HEM501 2.0 36.0 1.0
NC B:HEM501 2.0 32.0 1.0
NB B:HEM501 2.1 34.7 1.0
ND B:HEM501 2.1 35.0 1.0
NE2 B:HIS346 2.2 39.1 1.0
O11 B:OY4502 2.4 47.3 1.0
C4A B:HEM501 3.0 36.2 1.0
N10 B:OY4502 3.0 48.9 1.0
C1B B:HEM501 3.0 31.1 1.0
C4C B:HEM501 3.1 34.6 1.0
C1C B:HEM501 3.1 34.4 1.0
C1A B:HEM501 3.1 39.2 1.0
C1D B:HEM501 3.1 37.1 1.0
C4B B:HEM501 3.1 34.5 1.0
CD2 B:HIS346 3.1 35.2 1.0
C4D B:HEM501 3.1 36.5 1.0
CE1 B:HIS346 3.2 40.8 1.0
N8 B:OY4502 3.3 49.7 1.0
CHB B:HEM501 3.4 34.9 1.0
C9 B:OY4502 3.4 50.2 1.0
CHD B:HEM501 3.4 36.1 1.0
CHC B:HEM501 3.5 34.8 1.0
CHA B:HEM501 3.5 37.5 1.0
C3A B:HEM501 4.2 36.0 1.0
C2A B:HEM501 4.3 37.2 1.0
CG B:HIS346 4.3 37.9 1.0
C3C B:HEM501 4.3 36.7 1.0
C2B B:HEM501 4.3 33.3 1.0
C2C B:HEM501 4.3 34.2 1.0
ND1 B:HIS346 4.3 38.9 1.0
C3B B:HEM501 4.3 32.5 1.0
C2D B:HEM501 4.3 39.4 1.0
CB B:ALA264 4.3 38.8 1.0
C3D B:HEM501 4.4 35.5 1.0
C12 B:OY4502 4.6 53.5 1.0
C7 B:OY4502 4.6 54.3 1.0

Reference:

H.Zhang, K.Liu, Q.Pu, A.Achab, M.J.Ardolino, M.Cheng, Y.Deng, A.C.Doty, H.Ferguson, X.Fradera, I.Knemeyer, R.Kurukulasuriya, Y.H.Lam, C.A.Lesburg, T.A.Martinot, M.A.Mcgowan, J.R.Miller, K.Otte, P.J.Biju, N.Sciammetta, N.Solban, W.Yu, H.Zhou, X.Wang, D.J.Bennett, Y.Han. Discovery of Amino-Cyclobutarene-Derived Indoleamine-2,3-Dioxygenase 1 (IDO1) Inhibitors For Cancer Immunotherapy. Acs Med.Chem.Lett. V. 10 1530 2019.
ISSN: ISSN 1948-5875
PubMed: 31749906
DOI: 10.1021/ACSMEDCHEMLETT.9B00344
Page generated: Wed Aug 7 06:44:39 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy