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 | Tryptophol | Ligand Info | |||
| Canonical SMILES | C1=CC=C2C(=C1)C(=CN2)CCO | ||||
| InChI | 1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 | ||||
| InChIKey | MBBOMCVGYCRMEA-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 10685 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6E35 Crystal structure of human indoleamime 2,3-dioxygenase (IDO1) in complex with L-Trp and cyanide, Northeast Structural Genomics Target HR6160 | ||||||
| Method | X-ray diffraction | Resolution | 2.41 Å | Mutation | No | [1] |
| PDB Sequence |
NPQENLPDFY
36 NDWMFIAKHL46 PDLIESGQLR56 ERVEKLNMLS66 IDHLTDHKSQ76 RLARLVLGCI 86 TMAYVWGKGH96 GDVRKVLPRN106 IAVPYCQLSK116 KLELPPILVY126 ADCVLANWKK 136 KDPNKPLTYE146 NMDVLFSFRD156 GDCSKGFFLV166 SLLVEIAAAS176 AIKVIPTVFK 186 AMQMQERDTL196 LKALLEIASC206 LEKALQVFHQ216 IHDHVNPKAF226 FSVLRIYLSG 236 WKGNPQLSDG246 LVYEGFWEDP256 KEFAGGSAGQ266 SSVFQCFDVL276 LGIQQTAGGG 286 HAAQFLQDMR296 RYMPPAHRNF306 LCSLESNPSV316 REFVLSKGDA326 GLREAYDACV 336 KALVSLRSYH346 LQIVTKYILI356 PASQQPKLEA376 KGTGGTDLMN386 FLKTVRSTTE 396 KSLLK
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| PDB ID: 5WMV Structural Insights into Substrate and Inhibitor Binding Sites in Human Indoleamine 2,3-Dioxygenase 1 | ||||||
| Method | X-ray diffraction | Resolution | 2.60 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 KLEAKGTGGT 382 DLMNFLKTVR392 STTEKSLLKE402 G
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| PDB ID: 6CXV Structure of the S167H mutant of human indoleamine 2,3 dioxygenase in complex with tryptophan and cyanide | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [3] |
| PDB Sequence |
YHIDEEVGFA
24 LPNPQENLPD34 FYNDWMFIAK44 HLPDLIESGQ54 LRERVEKLNM64 LSIDHLTDHK 74 SQRLARLVLG84 CITMAYVWGK94 GHGDVRKVLP104 RNIAVPYCQL114 SKKLELPPIL 124 VYADCVLANW134 KKKDPNKPLT144 YENMDVLFSF154 RDGDCSKGFF164 LVHLLVEIAA 174 ASAIKVIPTV184 FKAMQMQERD194 TLLKALLEIA204 SCLEKALQVF214 HQIHDHVNPK 224 AFFSVLRIYL234 SGWKGNPQLS244 DGLVYEGFWE254 DPKEFAGGSA264 GQSSVFQCFD 274 VLLGIQQTAG284 GGHAAQFLQD294 MRRYMPPAHR304 NFLCSLESNP314 SVREFVLSKG 324 DAGLREAYDA334 CVKALVSLRS344 YHLQIVTKYI354 LIPASQQPLE375 AKGTGGTDLM 385 NFLKTVRSTT395 EKSLLKEG
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| PDB ID: 5WMX Structural Insights into Substrate and Inhibitor Binding Sites in Human Indoleamine 2,3-Dioxygenase 1 | ||||||
| Method | X-ray diffraction | Resolution | 2.69 Å | Mutation | Yes | [2] |
| PDB Sequence |
SKEYHIDEEV
21 GFALPNPQEN31 LPDFYNDWMF41 IAKHLPDLIE51 SGQLRERVEK61 LNMLSIDHLT 71 DHKSQRLARL81 VLGCITMAYV91 WGKGHGDVRK101 VLPRNIAVPY111 CQLSKKLELP 121 PILVYADCVL131 ANWKKKDPNK141 PLTYENMDVL151 FSFRDGDCSK161 GFFLVSLLVE 171 IAAASAIKVI181 PTVFKAMQMQ191 ERDTLLKALL201 EIASCLEKAL211 QVFHQIHDHV 221 NPKAFFSVLR231 IYLSGWKGNP241 QLSDGLVYEG251 FWEDPKEFAG261 GSAGQSSVGQ 271 CFDVLLGIQQ281 TAGGHAAQFL292 QDMRRYMPPA302 HRNFLCSLES312 NPSVREFVLS 322 KGDAGLREAY332 DACVKALVSL342 RSYHLQIVTK352 YILIPASQQP362 EAKGTGGTDL 384 MNFLKTVRST394 TEKSLLKEG
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Click to Show 3D Structure of This Binding Site
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structure of human indoleamime 2,3-dioxygenase (IDO1) in complex with L-Trp and cyanide, Northeast Structural Genomics Target HR6160 | ||||
| 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. | ||||
| REF 3 | Inhibition Mechanisms of Human Indoleamine 2,3 Dioxygenase 1. J Am Chem Soc. 2018 Jul 11;140(27):8518-8525. | ||||
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