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 | INCB24360 | Ligand Info | |||
| Canonical SMILES | C1=CC(=C(C=C1N=C(C2=NON=C2NCCNS(=O)(=O)N)NO)Br)F | ||||
| InChI | 1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23) | ||||
| InChIKey | FBKMWOJEPMPVTQ-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 135564890 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6E40 Crystal structure of the indoleamine 2,3-dioxygenase 1 (IDO1) in complexed with ferric heme and Epacadostat | ||||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | Yes | [1] |
| PDB Sequence |
AYHIDEEVGF
23 ALPNPQENLP33 DFYNDWMFIA43 KHLPDLIESG53 QLRERVEKLN63 MLSIDHLTDH 73 KSQRLARLVL83 GCITMAYVWG93 KGHGDVRKVL103 PRNIAVPYCQ113 LSAALELPPI 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 ILIPASQGGT382 DLMNFLKTVR 392 STTEKSLLKE402
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| PDB ID: 5WN8 Structural Insights into Substrate and Inhibitor Binding Sites in Human Indoleamine 2,3-Dioxygenase 1 | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [2] |
| 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 ILIPASQTGG381 TDLMNFLKTV 391 RSTTEKSLLK401 E
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | High-resolution structures of inhibitor complexes of human indoleamine 2,3-dioxygenase 1 in a new crystal form. Acta Crystallogr F Struct Biol Commun. 2018 Nov 1;74(Pt 11):717-724. | ||||
| REF 2 | Structural insights into substrate and inhibitor binding sites in human indoleamine 2,3-dioxygenase 1. Nat Commun. 2017 Nov 22;8(1):1693. | ||||
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