2025-09-27_00000068|ligand|9FOH

Crystal structure of human IDO1 in complex with iDeg-2; X-ray diffraction 1.60Å

Protein #1 404 residues (88% resolved)

Raw Sequence ...

GPLGSGIQMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLL

Canonical Sequence ...

Non polymer #2 A1IEE

InChI=1S/C29H37IN2O4S/c1-27(2,3)19-6-12-24(13-7-19)37(34,35)32-16-21-14-20-15-25(28(20,4)5)29(21,17-32)18-36-26(33)31-23-10-8-22(30)9-11-23/h6-13,20-21,25H,14-18H2,1-5H3,(H,31,33)/t20-,21+,25+,29+/m0/s1

InChI=1S/C29H37IN2O4S/c1-27(2,3)19-6-12-24(13-7-19)37(34,35)32-16-21-14-20-15-25(28(20,4)5)29(21,17-32)18-36-26(33)31-23-10-8-22(30)9-11-23/h6-13,20-21,25H,14-18H2,1-5H3,(H,31,33)/t20-,21+,25+,29+/m0/s1

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

Non polymer #3 DMS

InChI=1S/C2H6OS/c1-4(2)3/h1-2H3

SMILES: CS(=O)C

CS(=O)C

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