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 | N'-formylkynurenine | Ligand Info | |||
| Canonical SMILES | C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)NC=O | ||||
| InChI | 1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1 | ||||
| InChIKey | BYHJHXPTQMMKCA-QMMMGPOBSA-N | ||||
| PubChem Compound ID | 439788 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7NGE Crystal structure of L-Trp/Indoleamine 2,3-dioxygenagse 1 (hIDO1) complex with the JK-loop refined in the closed conformation | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [1] |
| PDB Sequence |
YHIDEEVGFA
24 LPNPQENLPD34 FYNDWMFIAK44 HLPDLIESGQ54 LRERVEKLNM64 LSIDHLTDHK 74 SQRLARLVLG84 CITMAYVWGK94 GHGDVRKVLP104 RNIAVPYCQL114 SAALELPPIL 124 VYADCVLANW134 KKKDPNKPLT144 YENMDVLFSF154 RDGDCSKGFF164 LVSLLVEIAA 174 ASAIKVIPTV184 FKAMQMQERD194 TLLKALLEIA204 SCLEKALQVF214 HQIHDHVNPK 224 AFFSVLRIYL234 SGWKGNPQLS244 DGLVYEGFWE254 DPKEFAGGSA264 GQSSVFQCFD 274 VLLGIQQTAG284 GGHAAQFLQD294 MRRYMPPAHR304 NFLCSLESNP314 SVREFVLSKG 324 DAGLREAYDA334 CVKALVSLRS344 YHLQIVTKYI354 LIPASQQPKE364 NKTSEDPSKL 374 EAKGTGGTDL384 MNFLKTVRST394 TEKSLL
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| PDB ID: 7P0N Crystal structure of L-Trp/Indoleamine 2,3-dioxygenagse 1 (hIDO1) complex with the JK-loop refined in the open conformation | ||||||
| Method | X-ray diffraction | Resolution | 2.50 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 ILIPASQQGG381 TDLMNFLKTV 391 RSTTEKSLLK401
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| PDB ID: 7P0R Crystal structure of L-Trp/Indoleamine 2,3-dioxygenase (hIDO1) complex with the JK-loop refined in the intermediate conformation | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [1] |
| PDB Sequence |
AAYHIDEEVG
22 FALPNPQENL32 PDFYNDWMFI42 AKHLPDLIES52 GQLRERVEKL62 NMLSIDHLTD 72 HKSQRLARLV82 LGCITMAYVW92 GKGHGDVRKV102 LPRNIAVPYC112 QLSAALELPP 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 YILIPASQQA376 KGTGGTDLMN 386 FLKTVRSTTE396 KSLLKE
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Temporary Intermediates of L-Trp Along the Reaction Pathway of Human Indoleamine 2,3-Dioxygenase 1 and Identification of an Exo Site. Int J Tryptophan Res. 2021 Dec 15;14:11786469211052964. | ||||
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