Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T89697 | Target Info | |||
| Target Name | Indoleamine 2,3-dioxygenase 1 (IDO1) | ||||
| Synonyms | Indoleamine-pyrrole 2,3-dioxygenase; INDO; IDO-1; IDO | ||||
| Target Type | Successful Target | ||||
| Gene Name | IDO1 | ||||
| Biochemical Class | Oxygenase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | (R)-3-(5-Fluoro-1H-indol-3-YL)pyrrolidine-2,5-dione | Ligand Info | |||
| Canonical SMILES | C1C(C(=O)NC1=O)C2=CNC3=C2C=C(C=C3)F | ||||
| InChI | 1S/C12H9FN2O2/c13-6-1-2-10-7(3-6)9(5-14-10)8-4-11(16)15-12(8)17/h1-3,5,8,14H,4H2,(H,15,16,17)/t8-/m1/s1 | ||||
| InChIKey | MXKLDYKORJEOPR-MRVPVSSYSA-N | ||||
| PubChem Compound ID | 118512017 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5WHR Discovery of a novel and selective IDO-1 inhibitor PF-06840003 and its characterization as a potential clinical candidate. | ||||||
| Method | X-ray diffraction | Resolution | 2.28 Å | Mutation | No | [1] |
| PDB Sequence |
EYHIDEEVGF
23 ALPNPQENLP33 DFYNDWMFIA43 KHLPDLIESG53 QLRERVEKLN63 MLSIDHLTDH 73 KSQRLARLVL83 GCITMAYVWG93 KGHGDVRKVL103 PRNIAVPYCQ113 LSKKLELPPI 123 LVYADCVLAN133 WKKKDPNKPL143 TYENMDVLFS153 FRDGDCSKGF163 FLVSLLVEIA 173 AASAIKVIPT183 VFKAMQMQER193 DTLLKALLEI203 ASCLEKALQV213 FHQIHDHVNP 223 KAFFSVLRIY233 LSGWKGNPQL243 SDGLVYEGFW253 EDPKEFAGGS263 AGQSSVFQCF 273 DVLLGIQQTA283 GGGHAAQFLQ293 DMRRYMPPAH303 RNFLCSLESN313 PSVREFVLSK 323 GDAGLREAYD333 ACVKALVSLR343 SYHLQIVTKY353 ILIPASQQAK377 GTGGTDLMNF 387 LKTVRSTTEK397 SLLKE
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| PDB ID: 6PZ1 Crystal Structure of human Indoleamine 2,3-Dioxygenase 1 in complex with PF-06840003 in Active Site and Si site | ||||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [2] |
| PDB Sequence |
KEYHIDEEVG
22 FALPNPQENL32 PDFYNDWMFI42 AKHLPDLIES52 GQLRERVEKL62 NMLSIDHLTD 72 HKSQRLARLV82 LGCITMAYVW92 GKGHGDVRKV102 LPRNIAVPYC112 QLSKKLELPP 122 ILVYADCVLA132 NWKKKDPNKP142 LTYENMDVLF152 SFRDGDCSKG162 FFLVSLLVEI 172 AAASAIKVIP182 TVFKAMQMQE192 RDTLLKALLE202 IASCLEKALQ212 VFHQIHDHVN 222 PKAFFSVLRI232 YLSGWKGNPQ242 LSDGLVYEGF252 WEDPKEFAGG262 SAGQSSVFQC 272 FDVLLGIQQT282 AGGGHAAQFL292 QDMRRYMPPA302 HRNFLCSLES312 NPSVREFVLS 322 KGDAGLREAY332 DACVKALVSL342 RSYHLQIVTK352 YILIPASQQP362 AKGTGGTDLM 385 NFLKTVRSTT395 EKSLLK
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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. 2017 Dec 14;60(23):9617-9629. | ||||
| REF 2 | Structural Basis of Inhibitor Selectivity in Human Indoleamine 2,3-Dioxygenase 1 and Tryptophan Dioxygenase. J Am Chem Soc. 2019 Nov 27;141(47):18771-18779. | ||||
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