2025-12-06_00000278|ligand|9S1U

Crystal structure of human IDO1 in complex with iDeg-3; X-ray diffraction 2.00Å

Protein #1 404 residues (88% resolved)

Raw Sequence ...

GPLGSGIQMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLL

Canonical Sequence ...

Non polymer #2 A1JLE

InChI=1S/C31H38N2O4S/c1-7-21-8-12-25(13-9-21)32-28(34)37-20-31-19-33(18-24(31)16-23-17-27(31)30(23,5)6)38(35,36)26-14-10-22(11-15-26)29(2,3)4/h1,8-15,23-24,27H,16-20H2,2-6H3,(H,32,34)/t23-,24+,27+,31+/m0/s1

InChI=1S/C31H38N2O4S/c1-7-21-8-12-25(13-9-21)32-28(34)37-20-31-19-33(18-24(31)16-23-17-27(31)30(23,5)6)38(35,36)26-14-10-22(11-15-26)29(2,3)4/h1,8-15,23-24,27H,16-20H2,2-6H3,(H,32,34)/t23-,24+,27+,31+/m0/s1

SMILES: CC1([C@H]2C[C@@H]3CN(C[C@@]3([C@@H]1C2)COC(=O)Nc4ccc(cc4)C#C)S(=O)(=O)c5ccc(cc5)C(C)(C)C)C

CC1([C@H]2C[C@@H]3CN(C[C@@]3([C@@H]1C2)COC(=O)Nc4ccc(cc4)C#C)S(=O)(=O)c5ccc(cc5)C(C)(C)C)C

Non polymer #3 PEG

InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

SMILES: C(COCCO)O

C(COCCO)O

Non polymer #4 PG4

InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2

SMILES: C(COCCOCCOCCO)O

C(COCCOCCOCCO)O

Non polymer #5 PGE

InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2

SMILES: C(COCCOCCO)O

C(COCCOCCO)O

Biounit #1 monomer

Reference