Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: L-alanine | Ligand Info | |||||
| Structure Description | Crystal structure of human indoleamine 2,3-dioxygenase bound to a triazole inhibitor and alanine molecule. | PDB:6F0A | ||||
| Method | X-ray diffraction | Resolution | 2.26 Å | Mutation | No | [1] |
| PDB Sequence |
ISKEYHIDEE
20 VGFALPNPQE30 NLPDFYNDWM40 FIAKHLPDLI50 ESGQLRERVE60 KLNMLSIDHL 70 TDHKSQRLAR80 LVLGCITMAY90 VWGKGHGDVR100 KVLPRNIAVP110 YCQLSKKLEL 120 PPILVYADCV130 LANWKKKDPN140 KPLTYENMDV150 LFSFRDGDCS160 KGFFLVSLLV 170 EIAAASAIKV180 IPTVFKAMQM190 QERDTLLKAL200 LEIASCLEKA210 LQVFHQIHDH 220 VNPKAFFSVL230 RIYLSGWKGN240 PQLSDGLVYE250 GFWEDPKEFA260 GGSAGQSSVF 270 QCFDVLLGIQ280 QTAGGGHAAQ290 FLQDMRRYMP300 PAHRNFLCSL310 ESNPSVREFV 320 LSKGDAGLRE330 AYDACVKALV340 SLRSYHLQIV350 TKYILIPASQ360 QPKLEAKGTG 380 GTDLMNFLKT390 VRSTTEKSLL400 KEG
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| Ligand Name: INCB24360 | Ligand Info | |||||
| Structure Description | Crystal structure of the indoleamine 2,3-dioxygenase 1 (IDO1) in complexed with ferric heme and Epacadostat | PDB:6E40 | ||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | Yes | [2] |
| 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: BMS-986205 | Ligand Info | |||||
| Structure Description | Mapping the binding trajectory of a suicide inhibitor in human indoleamine 2,3-dioxygenase 1 | PDB:6DPR | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [3] |
| PDB Sequence |
MKEYHIDEEV
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 QLSDGSAGQS267 SVFQCFDVLL277 GIQQTAGGGH 287 AAQFLQDMRR297 YMPPAHRNFL307 CSLESNPSVR317 EFVLSKGDAG327 LREAYDACVK 337 ALVSLRSYHL347 QIVTKYILIP357 ASQQPTGGTD383 LMNFLKTVRS393 TTEKSLLK |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H7P or .H7P2 or .H7P3 or :3H7P;style chemicals stick;color identity;select .A:163 or .A:226 or .A:231 or .A:234 or .A:235 or .A:236 or .A:237 or .A:238 or .A:263 or .A:264 or .A:298 or .A:354; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: C 82 | Ligand Info | |||||
| Structure Description | Crystal structure of human indoleamine 2,3-dioxygenase bound to a triazole inhibitor and alanine molecule. | PDB:6F0A | ||||
| Method | X-ray diffraction | Resolution | 2.26 Å | Mutation | No | [1] |
| PDB Sequence |
ISKEYHIDEE
20 VGFALPNPQE30 NLPDFYNDWM40 FIAKHLPDLI50 ESGQLRERVE60 KLNMLSIDHL 70 TDHKSQRLAR80 LVLGCITMAY90 VWGKGHGDVR100 KVLPRNIAVP110 YCQLSKKLEL 120 PPILVYADCV130 LANWKKKDPN140 KPLTYENMDV150 LFSFRDGDCS160 KGFFLVSLLV 170 EIAAASAIKV180 IPTVFKAMQM190 QERDTLLKAL200 LEIASCLEKA210 LQVFHQIHDH 220 VNPKAFFSVL230 RIYLSGWKGN240 PQLSDGLVYE250 GFWEDPKEFA260 GGSAGQSSVF 270 QCFDVLLGIQ280 QTAGGGHAAQ290 FLQDMRRYMP300 PAHRNFLCSL310 ESNPSVREFV 320 LSKGDAGLRE330 AYDACVKALV340 SLRSYHLQIV350 TKYILIPASQ360 QPKLEAKGTG 380 GTDLMNFLKT390 VRSTTEKSLL400 KEG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C82 or .C822 or .C823 or :3C82;style chemicals stick;color identity;select .A:124 or .A:125 or .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:234 or .A:262 or .A:263 or .A:264 or .A:266 or .A:346 or .A:379; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-phenylimidazole | Ligand Info | |||||
| Structure Description | Crystal structure of 4-phenylimidazole bound form of human indoleamine 2,3-dioxygenase (A260G mutant) | PDB:4U72 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [4] |
| 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 FWEDPKEFGG261 GSAGQSSVFQ 271 CFDVLLGIQQ281 TAGGGHAAQF291 LQDMRRYMPP301 AHRNFLCSLE311 SNPSVREFVL 321 SKGDAGLREA331 YDACVKALVS341 LRSYHLQIVT351 KYILIPASQQ361 PGGTDLMNFL 388 KTVRSTTEKS398 LLKEG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PIM or .PIM2 or .PIM3 or :3PIM;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:234 or .A:262 or .A:263 or .A:264 or .A:265 or .A:346; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: amg-1 | Ligand Info | |||||
| Structure Description | Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with Amg-1 | PDB:4PK5 | ||||
| Method | X-ray diffraction | Resolution | 2.79 Å | Mutation | No | [5] |
| 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 GSAGQSSVFQ 271 CFDVLLGIQQ281 TAGGGHAAQF291 LQDMRRYMPP301 AHRNFLCSLE311 SNPSVREFVL 321 SKGDAGLREA331 YDACVKALVS341 LRSYHLQIVT351 KYILIPASQG380 GTDLMNFLKT 390 VRSTTEKSLL400 KEG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PKJ or .PKJ2 or .PKJ3 or :3PKJ;style chemicals stick;color identity;select .A:124 or .A:125 or .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:226 or .A:227 or .A:231 or .A:234 or .A:262 or .A:263 or .A:264 or .A:266 or .A:346 or .A:353 or .A:354 or .A:384; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU124
4.349
VAL125
3.658
TYR126
3.690
CYS129
3.658
VAL130
4.093
PHE163
3.535
PHE164
3.777
SER167
2.998
PHE226
3.145
PHE227
3.542
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| Ligand Name: (1~{r})-1-Cyclohexyl-2-[(5~{s})-5~{h}-Imidazo[1,5-B]isoindol-5-Yl]ethanol | Ligand Info | |||||
| Structure Description | Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue | PDB:5EK3 | ||||
| Method | X-ray diffraction | Resolution | 2.21 Å | Mutation | No | [6] |
| 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 GSAGQSSVFQ 271 CFDVLLGIQQ281 TAGGGHAAQF291 LQDMRRYMPP301 AHRNFLCSLE311 SNPSVREFVL 321 SKGDAGLREA331 YDACVKALVS341 LRSYHLQIVT351 KYILIPASQQ361 GGTDLMNFLK 389 TVRSTTEKSL399 LKEG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5PK or .5PK2 or .5PK3 or :35PK;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:226 or .A:231 or .A:234 or .A:262 or .A:263 or .A:264 or .A:346 or .A:354 or .A:384; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-(4-Cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea | Ligand Info | |||||
| Structure Description | Crystal structure of indoleamine 2,3-dioxygenagse 1 (IDO1) in complex with compound 36 | PDB:6KPS | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [7] |
| 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 GSAGQSSVFQ 271 CFDVLLGIQQ281 TAGGGHAAQF291 LQDMRRYMPP301 AHRNFLCSLE311 SNPSVREFVL 321 SKGDAGLREA331 YDACVKALVS341 LRSYHLQIVT351 KYILIPASQG380 GTDLMNFLKT 390 VRSTTEKSLL400
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DU6 or .DU62 or .DU63 or :3DU6;style chemicals stick;color identity;select .A:124 or .A:125 or .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:226 or .A:227 or .A:231 or .A:234 or .A:262 or .A:263 or .A:264 or .A:266 or .A:346 or .A:354 or .A:384; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-(4-Cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea | Ligand Info | |||||
| Structure Description | Crystal structure of indoleamine 2,3-dioxygenagse 1 (IDO1) in complex with compound 47 | PDB:6KOF | ||||
| Method | X-ray diffraction | Resolution | 2.26 Å | Mutation | No | [7] |
| PDB Sequence |
ISKEYHIDEE
20 VGFALPNPQE30 NLPDFYNDWM40 FIAKHLPDLI50 ESGQLRERVE60 KLNMLSIDHL 70 TDHKSQRLAR80 LVLGCITMAY90 VWGKGHGDVR100 KVLPRNIAVP110 YCQLSKKLEL 120 PPILVYADCV130 LANWKKKDPN140 KPLTYENMDV150 LFSFRDGDCS160 KGFFLVSLLV 170 EIAAASAIKV180 IPTVFKAMQM190 QERDTLLKAL200 LEIASCLEKA210 LQVFHQIHDH 220 VNPKAFFSVL230 RIYLSGWKGN240 PQLSDGLVYE250 GFWEDPKEFA260 GGSAGQSSVF 270 QCFDVLLGIQ280 QTAGGGHAAQ290 FLQDMRRYMP300 PAHRNFLCSL310 ESNPSVREFV 320 LSKGDAGLRE330 AYDACVKALV340 SLRSYHLQIV350 TKYILIPASQ360 GGTDLMNFLK 389 TVRSTTEKSL399 L
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DO9 or .DO92 or .DO93 or :3DO9;style chemicals stick;color identity;select .A:124 or .A:125 or .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:226 or .A:227 or .A:231 or .A:234 or .A:262 or .A:263 or .A:264 or .A:266 or .A:346 or .A:354 or .A:384; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (1~{r})-1-Cyclohexyl-2-[(5~{s})-6-Fluoranyl-5~{h}-Imidazo[1,5-B]isoindol-5-Yl]ethanol | Ligand Info | |||||
| Structure Description | Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue | PDB:5EK4 | ||||
| Method | X-ray diffraction | Resolution | 2.64 Å | Mutation | No | [6] |
| 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 GSAGQSSVFQ 271 CFDVLLGIQQ281 TAGGGHAAQF291 LQDMRRYMPP301 AHRNFLCSLE311 SNPSVREFVL 321 SKGDAGLREA331 YDACVKALVS341 LRSYHLQIVT351 KYILIPASQG380 GTDLMNFLKT 390 VRSTTEKSLL400 K
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5PF or .5PF2 or .5PF3 or :35PF;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:226 or .A:231 or .A:234 or .A:262 or .A:263 or .A:264 or .A:346 or .A:354 or .A:384; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-cyclohexyl-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]ethanone | Ligand Info | |||||
| Structure Description | Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue | PDB:5EK2 | ||||
| Method | X-ray diffraction | Resolution | 2.68 Å | Mutation | No | [6] |
| 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 GSAGQSSVFQ 271 CFDVLLGIQQ281 TAGGGHAAQF291 LQDMRRYMPP301 AHRNFLCSLE311 SNPSVREFVL 321 SKGDAGLREA331 YDACVKALVS341 LRSYHLQIVT351 KYILIPASQQ361 GGTDLMNFLK 389 TVRSTTEKSL399 LKEG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5PJ or .5PJ2 or .5PJ3 or :35PJ;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:226 or .A:231 or .A:234 or .A:262 or .A:263 or .A:264 or .A:346 or .A:354 or .A:384; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (1~{r})-1-Cyclohexyl-2-Pyrido[3,4-B]indol-9-Yl-Ethanol | Ligand Info | |||||
| Structure Description | Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue | PDB:5ETW | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [6] |
| PDB Sequence |
ISKEYHIDEE
20 VGFALPNPQE30 NLPDFYNDWM40 FIAKHLPDLI50 ESGQLRERVE60 KLNMLSIDHL 70 TDHKSQRLAR80 LVLGCITMAY90 VWGKGHGDVR100 KVLPRNIAVP110 YCQLSKKLEL 120 PPILVYADCV130 LANWKKKDPN140 KPLTYENMDV150 LFSFRDGDCS160 KGFFLVSLLV 170 EIAAASAIKV180 IPTVFKAMQM190 QERDTLLKAL200 LEIASCLEKA210 LQVFHQIHDH 220 VNPKAFFSVL230 RIYLSGWKGN240 PQLSDGLVYE250 GFWEDPKEFA260 GGSAGQSSVF 270 QCFDVLLGIQ280 QTAGGGHAAQ290 FLQDMRRYMP300 PAHRNFLCSL310 ESNPSVREFV 320 LSKGDAGLRE330 AYDACVKALV340 SLRSYHLQIV350 TKYILIPASQ360 GGTDLMNFLK 389 TVRSTTEKSL399 L
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XNL or .XNL2 or .XNL3 or :3XNL;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:226 or .A:231 or .A:234 or .A:262 or .A:263 or .A:264 or .A:354 or .A:380 or .A:384; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(4-Bromophenyl)imidazo[2,1-b][1,3]thiazole | Ligand Info | |||||
| Structure Description | Crystal structure of indoleamine 2,3-dioxygenagse 1 (IDO1) in complex with compound 12 | PDB:6KW7 | ||||
| Method | X-ray diffraction | Resolution | 3.02 Å | Mutation | No | [7] |
| 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 GSAGQSSVFQ 271 CFDVLLGIQQ281 TAGGGHAAQF291 LQDMRRYMPP301 AHRNFLCSLE311 SNPSVREFVL 321 SKGDAGLREA331 YDACVKALVS341 LRSYHLQIVT351 KYILIPASQG380 GTDLMNFLKT 390 VRSTTEKSLL400
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DYC or .DYC2 or .DYC3 or :3DYC;style chemicals stick;color identity;select .A:124 or .A:125 or .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:234 or .A:262 or .A:263 or .A:264 or .A:266 or .A:346; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-Amino-N-(3-chloro-4-fluorophenyl)-N'-hydroxy-1,2,5-oxadiazole-3-carboximidamide | Ligand Info | |||||
| Structure Description | Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with INCB14943 | PDB:5XE1 | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [8] |
| PDB Sequence |
TISKEYHIDE
19 EVGFALPNPQ29 ENLPDFYNDW39 MFIAKHLPDL49 IESGQLRERV59 EKLNMLSIDH 69 LTDHKSQRLA79 RLVLGCITMA89 YVWGKGHGDV99 RKVLPRNIAV109 PYCQLSKKLE 119 LPPILVYADC129 VLANWKKKDP139 NKPLTYENMD149 VLFSFRDGDC159 SKGFFLVSLL 169 VEIAAASAIK179 VIPTVFKAMQ189 MQERDTLLKA199 LLEIASCLEK209 ALQVFHQIHD 219 HVNPKAFFSV229 LRIYLSGWKG239 NPQLSDGLVY249 EGFWEDPKEF259 AGGSAGQSSV 269 FQCFDVLLGI279 QQTAHAAQFL292 QDMRRYMPPA302 HRNFLCSLES312 NPSVREFVLS 322 KGDAGLREAY332 DACVKALVSL342 RSYHLQIVTK352 YILIPASQTD383 LMNFLKTVRS 393 TTEKSLLK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IUU or .IUU2 or .IUU3 or :3IUU;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:226 or .A:234 or .A:262 or .A:263 or .A:264 or .A:265 or .A:346 or .A:354; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: O1-tert-butyl O2-ethyl O5-methyl (E,5R)-5-(1-methylindol-2-yl)-5-[(4-methylphenyl)sulfonylamino]pent-2-ene-1,2,5-tricarboxylate | Ligand Info | |||||
| Structure Description | Crystal structure of IDO1 in complex with Apoxidole-1 | PDB:8ABX | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [9] |
| PDB Sequence |
IQMENSWTIS
12 KEYHIDEEVG22 FALPNPQENL32 PDFYNDWMFI42 AKHLPDLIES52 GQLRERVEKL 62 NMLSIDHLTD72 HKSQRLARLV82 LGCITMAYVW92 GKGHGDVRKV102 LPRNIAVPYC 112 QLSKKLELPP122 ILVYADCVLA132 NWKKKDPNKP142 LTYENMDVLF152 SFRDGDCSKG 162 FFLVSLLVEI172 AAASAIKVIP182 TVFKAMQMQE192 RDTLLKALLE202 IASCLEKALQ 212 VFHQIHDHVN222 PKAFFSVLRI232 YLSGWKGNPQ242 LSDGLVYEGF252 WEDPKEFAGG 262 SAGQSSVFQC272 FDVLLGIQAA289 QFLQDMRRYM299 PPAHRNFLCS309 LESNPSVREF 319 VLSKGDAGLR329 EAYDACVKAL339 VSLRSYHLQI349 VTKYILIPAS359 QDLMNFLKTV 391 RSTTEKSLL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N39 or .N392 or .N393 or :3N39;style chemicals stick;color identity;select .A:125 or .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:170 or .A:171 or .A:211 or .A:214 or .A:217 or .A:221 or .A:226 or .A:231 or .A:234 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:269 or .A:270 or .A:342 or .A:343 or .A:345 or .A:346 or .A:349 or .A:350 or .A:353 or .A:354 or .A:384; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL125
4.069
TYR126
2.506
CYS129
2.555
VAL130
3.347
PHE163
2.290
PHE164
3.108
SER167
2.336
VAL170
2.263
GLU171
3.527
LEU211
3.572
PHE214
2.477
ILE217
2.818
VAL221
4.318
PHE226
2.333
ARG231
4.095
LEU234
3.049
GLY262
2.547
|
|||||
| Ligand Name: O2-tert-butyl O3-ethyl O6-methyl (2S,6R)-6-(1-methylindol-2-yl)-2,5-dihydro-1H-pyridine-2,3,6-tricarboxylate | Ligand Info | |||||
| Structure Description | Crystal structure of IDO1 in complex with Apoxidole-1 | PDB:8ABX | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [9] |
| PDB Sequence |
IQMENSWTIS
12 KEYHIDEEVG22 FALPNPQENL32 PDFYNDWMFI42 AKHLPDLIES52 GQLRERVEKL 62 NMLSIDHLTD72 HKSQRLARLV82 LGCITMAYVW92 GKGHGDVRKV102 LPRNIAVPYC 112 QLSKKLELPP122 ILVYADCVLA132 NWKKKDPNKP142 LTYENMDVLF152 SFRDGDCSKG 162 FFLVSLLVEI172 AAASAIKVIP182 TVFKAMQMQE192 RDTLLKALLE202 IASCLEKALQ 212 VFHQIHDHVN222 PKAFFSVLRI232 YLSGWKGNPQ242 LSDGLVYEGF252 WEDPKEFAGG 262 SAGQSSVFQC272 FDVLLGIQAA289 QFLQDMRRYM299 PPAHRNFLCS309 LESNPSVREF 319 VLSKGDAGLR329 EAYDACVKAL339 VSLRSYHLQI349 VTKYILIPAS359 QDLMNFLKTV 391 RSTTEKSLL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N2U or .N2U2 or .N2U3 or :3N2U;style chemicals stick;color identity;select .A:125 or .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:170 or .A:171 or .A:214 or .A:217 or .A:221 or .A:226 or .A:231 or .A:234 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:269 or .A:270 or .A:346 or .A:349 or .A:350 or .A:353 or .A:354 or .A:384; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL125
4.091
TYR126
2.539
CYS129
2.511
VAL130
3.318
PHE163
2.327
PHE164
3.090
SER167
2.380
VAL170
2.530
GLU171
3.194
PHE214
2.921
ILE217
2.884
VAL221
4.566
PHE226
2.398
ARG231
3.955
LEU234
3.018
|
|||||
| Ligand Name: Ido-IN-4 | Ligand Info | |||||
| Structure Description | IDO1/BMS-978587 crystal structure | PDB:6AZV | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [10] |
| PDB Sequence |
TISKEYHIDE
19 EVGFALPNPQ29 ENLPDFYNDW39 MFIAKHLPDL49 IESGQLRERV59 EKLNMLSIDH 69 LTDHKSQRLA79 RLVLGCITMA89 YVWGKGHGDV99 RKVLPRNIAV109 PYCQLSKKLE 119 LPPILVYADC129 VLANWKKKDP139 NKPLTYENMD149 VLFSFRDGDC159 SKGFFLVSLL 169 VEIAAASAIK179 VIPTVFKAMQ189 MQERDTLLKA199 LLEIASCLEK209 ALQVFHQIHD 219 HVNPKAFFSV229 LRIYLSGWKG239 NPQLSDGLVY249 EGFWEDPKEF259 AGGSAGQSSV 269 FQCFDVLLGI279 QQGGHAAQFL292 QDMRRYMPPA302 HRNFLCSLES312 NPSVREFVLS 322 KGDAGLREAY332 DACVKALVSL342 RSYHLQIVTK352 YILIPASQDL384 MNFLKTVRST 394 TEKSLLK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C4V or .C4V2 or .C4V3 or :3C4V;style chemicals stick;color identity;select .A:124 or .A:125 or .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:166 or .A:167 or .A:170 or .A:171 or .A:213 or .A:214 or .A:217 or .A:221 or .A:226 or .A:231 or .A:234 or .A:261 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:269 or .A:270 or .A:345 or .A:346 or .A:349 or .A:350 or .A:353 or .A:354 or .A:388; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU124
3.355
VAL125
3.221
TYR126
2.522
CYS129
2.498
VAL130
3.133
PHE163
1.963
PHE164
2.271
VAL166
2.313
SER167
2.042
VAL170
2.524
GLU171
3.520
VAL213
4.694
PHE214
2.461
ILE217
2.369
VAL221
4.782
PHE226
3.051
ARG231
4.364
|
|||||
| Ligand Name: (1R,2S)-2-(4-[cyclohexyl(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid | Ligand Info | |||||
| Structure Description | Crystal structure of human indoleamine 2,3-dioxygenase 1 (IDO1) in complex with a BMS-978587 analog | PDB:6E43 | ||||
| Method | X-ray diffraction | Resolution | 1.71 Å | Mutation | Yes | [2] |
| 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 LIPASQAKGT379 GGTDLMNFLK 389 TVRSTTEKSL399 LK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HQM or .HQM2 or .HQM3 or :3HQM;style chemicals stick;color identity;select .A:124 or .A:125 or .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:166 or .A:167 or .A:170 or .A:171 or .A:214 or .A:217 or .A:226 or .A:234 or .A:262 or .A:263 or .A:264 or .A:266 or .A:267 or .A:269 or .A:270 or .A:346 or .A:349 or .A:350 or .A:354 or .A:384 or .A:388; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU124
4.505
VAL125
3.732
TYR126
3.281
CYS129
3.314
VAL130
3.475
PHE163
3.194
PHE164
4.220
VAL166
3.771
SER167
3.041
VAL170
3.971
GLU171
3.543
PHE214
3.803
ILE217
4.095
PHE226
4.309
|
|||||
| Ligand Name: 4-(3-chlorophenyl)-1H-imidazole | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN INDOLEAMINE 2,3-DIOXYGENASE 1 (IDO1) in complex with ferric heme and 4-Chlorophenyl imidazole | PDB:6E42 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [2] |
| PDB Sequence |
VGFALPNPQE
30 NLPDFYNDWM40 FIAKHLPDLI50 ESGQLRERVE60 KLNMLSIDHL70 TDHKSQRLAR 80 LVLGCITMAY90 VWGKGHGDVR100 KVLPRNIAVP110 YCQLSAALEL120 PPILVYADCV 130 LANWKKKDPN140 KPLTYENMDV150 LFSFRDGDCS160 KGFFLVSLLV170 EIAAASAIKV 180 IPTVFKAMQM190 QERDTLLKAL200 LEIASCLEKA210 LQVFHQIHDH220 VNPKAFFSVL 230 RIYLSGWKGN240 PQLSDGLVYE250 GFWEDPKEFA260 GGSAGQSSVF270 QCFDVLLGIQ 280 QTAGGGHAAQ290 FLQDMRRYMP300 PAHRNFLCSL310 ESNPSVREFV320 LSKGDAGLRE 330 AYDACVKALV340 SLRSYHLQIV350 TKYILIPASQ360 GTDLMNFLKT390 VRSTTEKSLL 400 KE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HQJ or .HQJ2 or .HQJ3 or :3HQJ;style chemicals stick;color identity;select .A:112 or .A:115 or .A:116 or .A:119 or .A:120 or .A:121 or .A:122 or .A:125 or .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:170 or .A:174 or .A:207 or .A:210 or .A:214 or .A:234 or .A:252 or .A:253 or .A:257 or .A:259 or .A:262 or .A:263 or .A:264 or .A:269 or .A:270 or .A:273 or .A:297 or .A:339 or .A:342 or .A:343 or .A:346; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS112
3.405
SER115
3.735
ALA116
3.466
GLU119
3.970
LEU120
3.045
PRO121
3.550
PRO122
4.227
VAL125
4.608
TYR126
3.778
CYS129
3.364
VAL130
3.441
PHE163
3.207
PHE164
3.925
SER167
3.290
VAL170
3.752
ALA174
3.617
LEU207
3.861
ALA210
3.415
|
|||||
| Ligand Name: N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]sulfanyl}-1,2,5-oxadiazole-3-carboximidamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN INDOLEAMINE 2,3-DIOXYGENASE 1 (IDO1) in complex with ferric heme and an Epacadostat analog | PDB:6E41 | ||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | Yes | [2] |
| 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 ILIPASQKLE375 AKGTGGTDLM 385 NFLKTVRSTT395 EKSLLKE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HQS or .HQS2 or .HQS3 or :3HQS;style chemicals stick;color identity;select .A:125 or .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:223 or .A:224 or .A:226 or .A:231 or .A:234 or .A:235 or .A:262 or .A:263 or .A:264 or .A:265 or .A:346 or .A:352 or .A:353 or .A:354 or .A:360 or .A:374 or .A:384; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL125
4.795
TYR126
3.816
CYS129
3.381
VAL130
4.036
PHE163
3.115
PHE164
3.256
SER167
3.269
HIS218
2.348
ASP219
4.229
HIS220
4.296
VAL221
3.397
ASN222
2.866
PRO223
3.566
LYS224
4.092
PHE226
3.529
|
|||||
| Ligand Name: N'-formylkynurenine | Ligand Info | |||||
| Structure Description | Crystal structure of L-Trp/Indoleamine 2,3-dioxygenagse 1 (hIDO1) complex with the JK-loop refined in the closed conformation | PDB:7NGE | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [11] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NFK or .NFK2 or .NFK3 or :3NFK;style chemicals stick;color identity;select .A:211 or .A:215 or .A:341 or .A:345 or .A:348; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-chloranyl-N-[(1R)-1-[(1S,5R)-3-quinolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of the indoleamine 2,3-dioxygenase 1 (IDO1) in complex with compound 22 | PDB:7B1O | ||||
| Method | X-ray diffraction | Resolution | 2.58 Å | Mutation | No | [12] |
| PDB Sequence |
MISKEYHIDE
19 EVGFALPNPQ29 ENLPDFYNDW39 MFIAKHLPDL49 IESGQLRERV59 EKLNMLSIDH 69 LTDHKSQRLA79 RLVLGCITMA89 YVWGKGHGDV99 RKVLPRNIAV109 PYCQLSKKLE 119 LPPILVYADC129 VLANWKKKDP139 NKPLTYENMD149 VLFSFRDGDC159 SKGFFLVSLL 169 VEIAAASAIK179 VIPTVFKAMQ189 MQERDTLLKA199 LLEIASCLEK209 ALQVFHQIHD 219 HVNPKAFFSV229 LRIYLSGWKG239 NPQLSDGLVY249 EGFWEDPKEF259 AGGSAGQSSV 269 FQCFDVLLGI279 QQTAGGGHAA289 QFLQDMRRYM299 PPAHRNFLCS309 LESNPSVREF 319 VLSKGDAGLR329 EAYDACVKAL339 VSLRSYHLQI349 VTKYILIPAS359 QQPGGTDLMN 386 FLKTVRSTTE396 KSLLK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SLW or .SLW2 or .SLW3 or :3SLW;style chemicals stick;color identity;select .A:125 or .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:170 or .A:207 or .A:214 or .A:217 or .A:234 or .A:262 or .A:263 or .A:264 or .A:266 or .A:269 or .A:270 or .A:273 or .A:339 or .A:342 or .A:343 or .A:346; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL125
4.886
TYR126
3.520
CYS129
3.523
VAL130
3.838
PHE163
3.386
PHE164
4.620
SER167
3.230
VAL170
3.588
LEU207
4.756
PHE214
3.769
ILE217
3.406
LEU234
4.190
|
|||||
| Ligand Name: IACS-8968 S-enantiomer | Ligand Info | |||||
| Structure Description | Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with IACS-8968 | PDB:7M7D | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [12] |
| PDB Sequence |
ISKEYHIDEE
20 VGFALPNPQE30 NLPDFYNDWM40 FIAKHLPDLI50 ESGQLRERVE60 KLNMLSIDHL 70 TDHKSQRLAR80 LVLGCITMAY90 VWGKGHGDVR100 KVLPRNIAVP110 YCQLSKKLEL 120 PPILVYADCV130 LANWKKKDPN140 KPLTYENMDV150 LFSFRDGDCS160 KGFFLVSLLV 170 EIAAASAIKV180 IPTVFKAMQM190 QERDTLLKAL200 LEIASCLEKA210 LQVFHQIHDH 220 VNPKAFFSVL230 RIYLSGWKGN240 PQLSDGLVYE250 GFWEDPKEFA260 GGSAGQSSVF 270 QCFDVLLGIQ280 QTAGGGHAAQ290 FLQDMRRYMP300 PAHRNFLCSL310 ESNPSVREFV 320 LSKGDAGLRE330 AYDACVKALV340 SLRSYHLQIV350 TKYILIPASQ360 QDLMNFLKTV 391 RSTTEKSLLK401 E
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YRM or .YRM2 or .YRM3 or :3YRM;style chemicals stick;color identity;select .A:125 or .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:226 or .A:231 or .A:234 or .A:235 or .A:262 or .A:263 or .A:264 or .A:346 or .A:354 or .A:384; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2R)-N-(4-chlorophenyl)-2-[(1R,3S,5S,6r)-3-(5,6-difluoro-1H-benzimidazol-1-yl)bicyclo[3.1.0]hexan-6-yl]propanamide | Ligand Info | |||||
| Structure Description | Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with IACS-70099 | PDB:7M63 | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [12] |
| PDB Sequence |
ISKEYHIDEE
20 VGFALPNPQE30 NLPDFYNDWM40 FIAKHLPDLI50 ESGQLRERVE60 KLNMLSIDHL 70 TDHKSQRLAR80 LVLGCITMAY90 VWGKGHGDVR100 KVLPRNIAVP110 YCQLSKKLEL 120 PPILVYADCV130 LANWKKKDPN140 KPLTYENMDV150 LFSFRDGDCS160 KGFFLVSLLV 170 EIAAASAIKV180 IPTVFKAMQM190 QERDTLLKAL200 LEIASCLEKA210 LQVFHQIHDH 220 VNPKAFFSVL230 RIYLSGWKGN240 PQLSDGLVYE250 GFWEDPKEFA260 GGSAGQSSVF 270 QCFDVLLGIQ280 QTAGGGHAAQ290 FLQDMRRYMP300 PAHRNFLCSL310 ESNPSVREFV 320 LSKGDAGLRE330 AYDACVKALV340 SLRSYHLQIV350 TKYILIPASQ360 GTDLMNFLKT 390 VRSTTEKSLL400
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YRP or .YRP2 or .YRP3 or :3YRP;style chemicals stick;color identity;select .A:125 or .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:166 or .A:167 or .A:170 or .A:214 or .A:217 or .A:234 or .A:262 or .A:263 or .A:264 or .A:266 or .A:267 or .A:269 or .A:270 or .A:339 or .A:342 or .A:343 or .A:346; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL125
4.845
TYR126
3.504
CYS129
3.820
VAL130
3.505
PHE163
3.521
PHE164
4.284
VAL166
4.970
SER167
2.753
VAL170
3.415
PHE214
3.558
ILE217
4.021
LEU234
4.233
|
|||||
| Ligand Name: 3-chloro-N-{4-[1-(propylcarbamoyl)cyclobutyl]phenyl}benzamide | Ligand Info | |||||
| Structure Description | IDO1 IN COMPLEX WITH COMPOUND 1 | PDB:6V52 | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | No | [13] |
| PDB Sequence |
MISKEYHIDE
19 EVGFALPNPQ29 ENLPDFYNDW39 MFIAKHLPDL49 IESGQLRERV59 EKLNMLSIDH 69 LTDHKSQRLA79 RLVLGCITMA89 YVWGKGHGDV99 RKVLPRNIAV109 PYCQLSKKLE 119 LPPILVYADC129 VLANWKKKDP139 NKPLTYENMD149 VLFSFRDGDC159 SKGFFLVSLL 169 VEIAAASAIK179 VIPTVFKAMQ189 MQERDTLLKA199 LLEIASCLEK209 ALQVFHQIHD 219 HVNPKAFFSV229 LRIYLSGWKG239 NPQLSDGLVY249 EGFWEDPKEF259 AGGSAGQSSV 269 FQCFDVLLGI279 QQTAGGGHAA289 QFLQDMRRYM299 PPAHRNFLCS309 LESNPSVREF 319 VLSKGDAGLR329 EAYDACVKAL339 VSLRSYHLQI349 VTKYILIPAS359 QQPGGTDLMN 386 FLKTVRSTTE396 KSLLKEG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QPV or .QPV2 or .QPV3 or :3QPV;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:170 or .A:174 or .A:207 or .A:210 or .A:214 or .A:217 or .A:234 or .A:262 or .A:263 or .A:264 or .A:269 or .A:270 or .A:273 or .A:274 or .A:339 or .A:342 or .A:343 or .A:346 or .A:349; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR126
3.880
CYS129
4.076
VAL130
3.749
PHE163
3.416
PHE164
4.302
SER167
3.031
VAL170
4.150
ALA174
3.686
LEU207
3.933
ALA210
4.521
PHE214
3.552
ILE217
3.483
LEU234
4.595
|
|||||
| Ligand Name: 3-chloro-N-(3-{(2S)-1-[(4-fluorophenyl)amino]-1-oxopropan-2-yl}bicyclo[1.1.1]pentan-1-yl)benzamide | Ligand Info | |||||
| Structure Description | HUMAN IDO1 IN COMPLEX WITH COMPOUND 4-A | PDB:6WJY | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | No | [14] |
| PDB Sequence |
MISKEYHIDE
19 EVGFALPNPQ29 ENLPDFYNDW39 MFIAKHLPDL49 IESGQLRERV59 EKLNMLSIDH 69 LTDHKSQRLA79 RLVLGCITMA89 YVWGKGHGDV99 RKVLPRNIAV109 PYCQLSKKLE 119 LPPILVYADC129 VLANWKKKDP139 NKPLTYENMD149 VLFSFRDGDC159 SKGFFLVSLL 169 VEIAAASAIK179 VIPTVFKAMQ189 MQERDTLLKA199 LLEIASCLEK209 ALQVFHQIHD 219 HVNPKAFFSV229 LRIYLSGWKG239 NPQLSDGLVY249 EGFWEDPKEF259 AGGSAGQSSV 269 FQCFDVLLGI279 QQTAGGGHAA289 QFLQDMRRYM299 PPAHRNFLCS309 LESNPSVREF 319 VLSKGDAGLR329 EAYDACVKAL339 VSLRSYHLQI349 VTKYILIPAS359 QQPGGTDLMN 386 FLKTVRSTTE396 KSLLK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U41 or .U412 or .U413 or :3U41;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:170 or .A:174 or .A:207 or .A:210 or .A:214 or .A:217 or .A:234 or .A:262 or .A:263 or .A:264 or .A:266 or .A:269 or .A:270 or .A:273 or .A:339 or .A:342 or .A:343 or .A:346 or .A:349; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR126
3.622
CYS129
3.695
VAL130
3.613
PHE163
3.348
PHE164
4.163
SER167
2.950
VAL170
3.851
ALA174
3.579
LEU207
3.897
ALA210
4.192
PHE214
3.775
ILE217
4.306
LEU234
3.921
|
|||||
| Ligand Name: Ido1-IN-18 | Ligand Info | |||||
| Structure Description | IDO1 IN COMPLEX WITH COMPOUND 14 | PDB:7RRC | ||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | No | [15] |
| PDB Sequence |
MISKEYHIDE
19 EVGFALPNPQ29 ENLPDFYNDW39 MFIAKHLPDL49 IESGQLRERV59 EKLNMLSIDH 69 LTDHKSQRLA79 RLVLGCITMA89 YVWGKGHGDV99 RKVLPRNIAV109 PYCQLSKKLE 119 LPPILVYADC129 VLANWKKKDP139 NKPLTYENMD149 VLFSFRDGDC159 SKGFFLVSLL 169 VEIAAASAIK179 VIPTVFKAMQ189 MQERDTLLKA199 LLEIASCLEK209 ALQVFHQIHD 219 HVNPKAFFSV229 LRIYLSGWKG239 NPQLSDGLVY249 EGFWEDPKEF259 AGGSAGQSSV 269 FQCFDVLLGI279 QQTAGGGHAA289 QFLQDMRRYM299 PPAHRNFLCS309 LESNPSVREF 319 VLSKGDAGLR329 EAYDACVKAL339 VSLRSYHLQI349 VTKYILIPAS359 QQPGGTDLMN 386 FLKTVRSTTE396 KSLLK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6RI or .6RI2 or .6RI3 or :36RI;style chemicals stick;color identity;select .A:125 or .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:170 or .A:171 or .A:207 or .A:214 or .A:217 or .A:234 or .A:262 or .A:263 or .A:264 or .A:266 or .A:267 or .A:269 or .A:270 or .A:271 or .A:273 or .A:274 or .A:339 or .A:342 or .A:343 or .A:346 or .A:349; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL125
4.951
TYR126
3.668
CYS129
3.477
VAL130
3.508
PHE163
3.401
PHE164
4.102
SER167
2.795
VAL170
3.330
GLU171
3.331
LEU207
4.492
PHE214
3.506
ILE217
3.249
LEU234
4.086
GLY262
3.445
|
|||||
| Ligand Name: 4-chloro-N-{[1-(3-chlorobenzene-1-carbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}benzamide | Ligand Info | |||||
| Structure Description | HUMAN IDO1 IN COMPLEX WITH COMPOUND 4 | PDB:6WPE | ||||
| Method | X-ray diffraction | Resolution | 2.43 Å | Mutation | No | [16] |
| PDB Sequence |
ISKEYHIDEE
20 VGFALPNPQE30 NLPDFYNDWM40 FIAKHLPDLI50 ESGQLRERVE60 KLNMLSIDHL 70 TDHKSQRLAR80 LVLGCITMAY90 VWGKGHGDVR100 KVLPRNIAVP110 YCQLSKKLEL 120 PPILVYADCV130 LANWKKKDPN140 KPLTYENMDV150 LFSFRDGDCS160 KGFFLVSLLV 170 EIAAASAIKV180 IPTVFKAMQM190 QERDTLLKAL200 LEIASCLEKA210 LQVFHQIHDH 220 VNPKAFFSVL230 RIYLSGWKGN240 PQLSDGLVYE250 GFWEDPKEFA260 GGSAGQSSVF 270 QCFDVLLGIQ280 QTAGGGHAAQ290 FLQDMRRYMP300 PAHRNFLCSL310 ESNPSVREFV 320 LSKGDAGLRE330 AYDACVKALV340 SLRSYHLQIV350 TKYILIPASQ360 QPGGTDLMNF 387 LKTVRSTTEK397 SLLKEG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U6G or .U6G2 or .U6G3 or :3U6G;style chemicals stick;color identity;select .A:125 or .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:170 or .A:171 or .A:174 or .A:207 or .A:210 or .A:214 or .A:234 or .A:262 or .A:263 or .A:264 or .A:267 or .A:269 or .A:270 or .A:273 or .A:339 or .A:342 or .A:343 or .A:346; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL125
4.954
TYR126
3.522
CYS129
3.413
VAL130
3.842
PHE163
3.481
PHE164
4.528
SER167
3.250
VAL170
3.857
GLU171
3.759
ALA174
4.022
LEU207
3.802
ALA210
3.898
PHE214
3.564
|
|||||
| Ligand Name: 4-fluoro-N-{1-[5-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]cyclopropyl}benzamide | Ligand Info | |||||
| Structure Description | IDO1 in complex with compound 4 | PDB:6X5Y | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [17] |
| PDB Sequence |
ISKEYHIDEE
20 VGFALPNPQE30 NLPDFYNDWM40 FIAKHLPDLI50 ESGQLRERVE60 KLNMLSIDHL 70 TDHKSQRLAR80 LVLGCITMAY90 VWGKGHGDVR100 KVLPRNIAVP110 YCQLSKKLEL 120 PPILVYADCV130 LANWKKKDPN140 KPLTYENMDV150 LFSFRDGDCS160 KGFFLVSLLV 170 EIAAASAIKV180 IPTVFKAMQM190 QERDTLLKAL200 LEIASCLEKA210 LQVFHQIHDH 220 VNPKAFFSVL230 RIYLSGWKGN240 PQLSDGLVYE250 GFWEDPKEFA260 GGSAGQSSVF 270 QCFDVLLGIQ280 QTAGGGHAAQ290 FLQDMRRYMP300 PAHRNFLCSL310 ESNPSVREFV 320 LSKGDAGLRE330 AYDACVKALV340 SLRSYHLQIV350 TKYILIPASQ360 QPGTDLMNFL 388 KTVRSTTEKS398 LLKE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .URJ or .URJ2 or .URJ3 or :3URJ;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:170 or .A:171 or .A:214 or .A:217 or .A:234 or .A:262 or .A:263 or .A:264 or .A:267 or .A:269 or .A:270 or .A:273 or .A:339 or .A:342 or .A:343 or .A:346 or .A:349; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR126
3.693
CYS129
3.353
VAL130
3.828
PHE163
3.367
PHE164
4.430
SER167
2.935
VAL170
3.804
GLU171
3.679
PHE214
4.030
ILE217
3.578
LEU234
3.392
GLY262
3.483
|
|||||
| Ligand Name: 3-[4-(6-cyclopropylpyridin-3-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide | Ligand Info | |||||
| Structure Description | IDO1 IN COMPLEX WITH COMPOUND 9 | PDB:7RRB | ||||
| Method | X-ray diffraction | Resolution | 2.69 Å | Mutation | No | [15] |
| PDB Sequence |
MISKEYHIDE
19 EVGFALPNPQ29 ENLPDFYNDW39 MFIAKHLPDL49 IESGQLRERV59 EKLNMLSIDH 69 LTDHKSQRLA79 RLVLGCITMA89 YVWGKGHGDV99 RKVLPRNIAV109 PYCQLSKKLE 119 LPPILVYADC129 VLANWKKKDP139 NKPLTYENMD149 VLFSFRDGDC159 SKGFFLVSLL 169 VEIAAASAIK179 VIPTVFKAMQ189 MQERDTLLKA199 LLEIASCLEK209 ALQVFHQIHD 219 HVNPKAFFSV229 LRIYLSGWKG239 NPQLSDGLVY249 EGFWEDPKEF259 AGGSAGQSSV 269 FQCFDVLLGI279 QQTAGGGHAA289 QFLQDMRRYM299 PPAHRNFLCS309 LESNPSVREF 319 VLSKGDAGLR329 EAYDACVKAL339 VSLRSYHLQI349 VTKYILIPAS359 QQPGTDLMNF 387 LKTVRSTTEK397 SLLK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6ZI or .6ZI2 or .6ZI3 or :36ZI;style chemicals stick;color identity;select .A:125 or .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:170 or .A:214 or .A:217 or .A:234 or .A:262 or .A:263 or .A:264 or .A:266 or .A:267 or .A:269 or .A:270 or .A:271 or .A:273 or .A:274 or .A:339 or .A:342 or .A:343 or .A:346 or .A:349; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL125
4.968
TYR126
3.719
CYS129
3.712
VAL130
3.562
PHE163
3.277
PHE164
4.282
SER167
3.037
VAL170
4.008
PHE214
3.434
ILE217
3.216
LEU234
3.947
GLY262
3.365
SER263
3.424
|
|||||
| Ligand Name: 3-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide | Ligand Info | |||||
| Structure Description | IDO1 IN COMPLEX WITH COMPOUND S-1 | PDB:7RRD | ||||
| Method | X-ray diffraction | Resolution | 2.76 Å | Mutation | No | [18] |
| PDB Sequence |
MISKEYHIDE
19 EVGFALPNPQ29 ENLPDFYNDW39 MFIAKHLPDL49 IESGQLRERV59 EKLNMLSIDH 69 LTDHKSQRLA79 RLVLGCITMA89 YVWGKGHGDV99 RKVLPRNIAV109 PYCQLSKKLE 119 LPPILVYADC129 VLANWKKKDP139 NKPLTYENMD149 VLFSFRDGDC159 SKGFFLVSLL 169 VEIAAASAIK179 VIPTVFKAMQ189 MQERDTLLKA199 LLEIASCLEK209 ALQVFHQIHD 219 HVNPKAFFSV229 LRIYLSGWKG239 NPQLSDGLVY249 EGFWEDPKEF259 AGGSAGQSSV 269 FQCFDVLLGI279 QQTAGGGHAA289 QFLQDMRRYM299 PPAHRNFLCS309 LESNPSVREF 319 VLSKGDAGLR329 EAYDACVKAL339 VSLRSYHLQI349 VTKYILIPAS359 QQPGTDLMNF 387 LKTVRSTTEK397 SLLK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6IZ or .6IZ2 or .6IZ3 or :36IZ;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:170 or .A:207 or .A:214 or .A:217 or .A:234 or .A:262 or .A:263 or .A:264 or .A:266 or .A:269 or .A:270 or .A:273 or .A:339 or .A:342 or .A:343 or .A:346 or .A:349; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR126
3.675
CYS129
3.673
VAL130
3.512
PHE163
3.262
PHE164
4.239
SER167
3.172
VAL170
3.846
LEU207
4.863
PHE214
3.429
ILE217
3.386
LEU234
3.794
GLY262
3.426
|
|||||
| Ligand Name: (2R)-N-(4-cyanophenyl)-2-[cis-4-(quinolin-4-yl)cyclohexyl]propanamide | Ligand Info | |||||
| Structure Description | IDO1/FXB-001116 crystal structure | PDB:6AZW | ||||
| Method | X-ray diffraction | Resolution | 2.78 Å | Mutation | No | [10] |
| PDB Sequence |
MISKEYHIDE
19 EVGFALPNPQ29 ENLPDFYNDW39 MFIAKHLPDL49 IESGQLRERV59 EKLNMLSIDH 69 LTDHKSQRLA79 RLVLGCITMA89 YVWGKGHGDV99 RKVLPRNIAV109 PYCQLSKKLE 119 LPPILVYADC129 VLANWKKKDP139 NKPLTYENMD149 VLFSFRDGDC159 SKGFFLVSLL 169 VEIAAASAIK179 VIPTVFKAMQ189 MQERDTLLKA199 LLEIASCLEK209 ALQVFHQIHD 219 HVNPKAFFSV229 LRIYLSGWKG239 NPQLSDGLVY249 EGFWEDPKEF259 AGGSAGQSSV 269 FQCFDVLLGI279 QQTAGGGHAA289 QFLQDMRRYM299 PPAHRNFLCS309 LESNPSVREF 319 VLSKGDAGLR329 EAYDACVKAL339 VSLRSYHLQI349 VTKYILIPAS359 QQPGGTDLMN 386 FLKTVRSTTE396 KSLLK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C51 or .C512 or .C513 or :3C51;style chemicals stick;color identity;select .A:125 or .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:166 or .A:167 or .A:170 or .A:171 or .A:174 or .A:207 or .A:214 or .A:217 or .A:234 or .A:262 or .A:263 or .A:264 or .A:266 or .A:267 or .A:269 or .A:270 or .A:273 or .A:274 or .A:339 or .A:342 or .A:343 or .A:346 or .A:349 or .A:388; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL125
4.647
TYR126
2.529
CYS129
2.832
VAL130
2.795
PHE163
2.866
PHE164
2.478
VAL166
4.064
SER167
2.274
VAL170
2.620
GLU171
4.348
ALA174
4.133
LEU207
4.086
PHE214
2.593
ILE217
3.765
LEU234
3.211
|
|||||
| Ligand Name: (R)-3-(5-Fluoro-1H-indol-3-YL)pyrrolidine-2,5-dione | Ligand Info | |||||
| Structure Description | Discovery of a novel and selective IDO-1 inhibitor PF-06840003 and its characterization as a potential clinical candidate. | PDB:5WHR | ||||
| Method | X-ray diffraction | Resolution | 2.28 Å | Mutation | No | [19] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AOJ or .AOJ2 or .AOJ3 or :3AOJ;style chemicals stick;color identity;select .A:125 or .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:226 or .A:234 or .A:262 or .A:263 or .A:264 or .A:265 or .A:346 or .A:354 or .A:378 or .A:379 or .A:380; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide | Ligand Info | |||||
| Structure Description | Human IDO1 in complex with compound 17 (N-{2-[(4-{N-[(7S)-4-fluorobicyclo[4.2.0]octa-1,3,5-trien-7-yl]-N'-hydroxycarbamimidoyl}-1,2,5-oxadiazol-3-yl)sulfanyl]ethyl}acetamide) | PDB:6PU7 | ||||
| Method | X-ray diffraction | Resolution | 2.43 Å | Mutation | No | [20] |
| PDB Sequence |
MISKEYHIDE
19 EVGFALPNPQ29 ENLPDFYNDW39 MFIAKHLPDL49 IESGQLRERV59 EKLNMLSIDH 69 LTDHKSQRLA79 RLVLGCITMA89 YVWGKGHGDV99 RKVLPRNIAV109 PYCQLSKKLE 119 LPPILVYADC129 VLANWKKKDP139 NKPLTYENMD149 VLFSFRDGDC159 SKGFFLVSLL 169 VEIAAASAIK179 VIPTVFKAMQ189 MQERDTLLKA199 LLEIASCLEK209 ALQVFHQIHD 219 HVNPKAFFSV229 LRIYLSGWKG239 NPQLSDGLVY249 EGFWEDPKEF259 AGGSAGQSSV 269 FQCFDVLLGI279 QQTAGGGHAA289 QFLQDMRRYM299 PPAHRNFLCS309 LESNPSVREF 319 VLSKGDAGLR329 EAYDACVKAL339 VSLRSYHLQI349 VTKYILIPAS359 QQTGGTDLMN 386 FLKTVRSTTE396 KSLLK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OY4 or .OY42 or .OY43 or :3OY4;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:226 or .A:231 or .A:234 or .A:235 or .A:261 or .A:262 or .A:263 or .A:264 or .A:265 or .A:346 or .A:354; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1~{R},2~{S})-2-[[(5-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with (1R,2S)-2-(((5-bromo-1H-indazol-4-yl)amino)methyl)Cyclohexan-1-ol (36) | PDB:7E0T | ||||
| Method | X-ray diffraction | Resolution | 2.14 Å | Mutation | No | [21] |
| 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 GSAGQSSVFQ 271 CFDVLLGIQQ281 TAGGGHAAQF291 LQDMRRYMPP301 AHRNFLCSLE311 SNPSVREFVL 321 SKGDAGLREA331 YDACVKALVS341 LRSYHLQIVT351 KYILIPASQT379 GGTDLMNFLK 389 TVRSTTEKSL399 L
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HU9 or .HU92 or .HU93 or :3HU9;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:226 or .A:231 or .A:234 or .A:262 or .A:263 or .A:264 or .A:346 or .A:354 or .A:384; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-bromanyl-~{N}-[[(1~{S},2~{S})-2-chloranylcyclohexyl]methyl]-1~{H}-indazol-4-amine | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with 6-Bromo-N-(((1S,2S)-2-chlorocyclohexyl)methyl)-1H-indazol-4-amine (39) | PDB:7E0U | ||||
| Method | X-ray diffraction | Resolution | 2.28 Å | Mutation | No | [21] |
| 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 GSAGQSSVFQ 271 CFDVLLGIQQ281 TAGGGHAAQF291 LQDMRRYMPP301 AHRNFLCSLE311 SNPSVREFVL 321 SKGDAGLREA331 YDACVKALVS341 LRSYHLQIVT351 KYILIPASQQ361 PEEAKGTGGT 382 DLMNFLKTVR392 STTEKSLLKE402
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HUC or .HUC2 or .HUC3 or :3HUC;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:226 or .A:231 or .A:234 or .A:235 or .A:262 or .A:263 or .A:264 or .A:346 or .A:354 or .A:378 or .A:379; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1~{S},2~{R})-2-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with (1S,2R)-2-(((6-Bromo-1H-indazol-4-yl)amino)methyl)cyclohexan-1-ol (22) | PDB:7E0Q | ||||
| Method | X-ray diffraction | Resolution | 2.46 Å | Mutation | No | [21] |
| 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 GSAGQSSVFQ 271 CFDVLLGIQQ281 TAGGGHAAQF291 LQDMRRYMPP301 AHRNFLCSLE311 SNPSVREFVL 321 SKGDAGLREA331 YDACVKALVS341 LRSYHLQIVT351 KYILIPASQT382 DLMNFLKTVR 392 STTEKSLLK
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HU3 or .HU32 or .HU33 or :3HU3;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:226 or .A:231 or .A:234 or .A:235 or .A:262 or .A:263 or .A:264 or .A:346 or .A:354 or .A:384; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 4-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]phenol | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with 4-(((6-Bromo-1H-indazol-4-yl)amino)methyl)phenol (2) | PDB:7E0P | ||||
| Method | X-ray diffraction | Resolution | 2.63 Å | Mutation | No | [21] |
| 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 GSAGQSSVFQ 271 CFDVLLGIQQ281 TAGGGHAAQF291 LQDMRRYMPP301 AHRNFLCSLE311 SNPSVREFVL 321 SKGDAGLREA331 YDACVKALVS341 LRSYHLQIVT351 KYILIPASQG380 GTDLMNFLKT 390 VRSTTEKSLL400 K
|
|||||
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HU0 or .HU02 or .HU03 or :3HU0;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:226 or .A:231 or .A:234 or .A:235 or .A:262 or .A:263 or .A:264 or .A:346 or .A:354; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1R,2S)-2-[[(6-bromo-1H-indazol-4-yl)amino]methyl]cyclohexan-1-ol | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with (1R,2S)-2-(((6-Bromo-1H-indazol-4-yl)amino)methyl)cyclohexan-1-ol (23) | PDB:7E0S | ||||
| Method | X-ray diffraction | Resolution | 2.71 Å | Mutation | No | [21] |
| 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 GSAGQSSVFQ 271 CFDVLLGIQQ281 TAGGGHAAQF291 LQDMRRYMPP301 AHRNFLCSLE311 SNPSVREFVL 321 SKGDAGLREA331 YDACVKALVS341 LRSYHLQIVT351 KYILIPASQQ361 PGTDLMNFLK 389 TVRSTTEKSL399 LKE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HU6 or .HU62 or .HU63 or :3HU6;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:226 or .A:231 or .A:234 or .A:262 or .A:263 or .A:264 or .A:346 or .A:354 or .A:384; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-bromo-1H-indazol-4-amine | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with 6-Bromo-1H-indazol-4-amine (1) | PDB:7E0O | ||||
| Method | X-ray diffraction | Resolution | 3.34 Å | Mutation | No | [21] |
| 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 GSAGQSSVFQ 271 CFDVLLGIQQ281 TAGGGHAAQF291 LQDMRRYMPP301 AHRNFLCSLE311 SNPSVREFVL 321 SKGDAGLREA331 YDACVKALVS341 LRSYHLQIVT351 KYILIPASQG380 GTDLMNFLKT 390 VRSTTEKSLL400
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HS0 or .HS02 or .HS03 or :3HS0;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:234 or .A:262 or .A:263 or .A:264 or .A:346; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: Navoximod | Ligand Info | |||||
| Structure Description | Crystal Structure of Human IDO1 bound to navoximod (NLG-919) | PDB:6O3I | ||||
| Method | X-ray diffraction | Resolution | 2.69 Å | Mutation | No | [22] |
| PDB Sequence |
WTISKEYHID
18 EEVGFALPNP28 QENLPDFYND38 WMFIAKHLPD48 LIESGQLRER58 VEKLNMLSID 68 HLTDHKSQRL78 ARLVLGCITM88 AYVWGKGHGD98 VRKVLPRNIA108 VPYCQLSKKL 118 ELPPILVYAD128 CVLANWKKKD138 PNKPLTYENM148 DVLFSFRDGD158 CSKGFFLVSL 168 LVEIAAASAI178 KVIPTVFKAM188 QMQERDTLLK198 ALLEIASCLE208 KALQVFHQIH 218 DHVNPKAFFS228 VLRIYLSGWK238 GNPQLSDGLV248 YEGFWEDPKE258 FAGGSAGQSS 268 VFQCFDVLLG278 IQQTAGGGHA288 AQFLQDMRRY298 MPPAHRNFLC308 SLESNPSVRE 318 FVLSKGDAGL328 REAYDACVKA338 LVSLRSYHLQ348 IVTKYILIPA358 SQQGGTDLMN 386 FLKTVRSTTE396 KSLLK
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LKP or .LKP2 or .LKP3 or :3LKP;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:226 or .A:231 or .A:234 or .A:235 or .A:262 or .A:263 or .A:264 or .A:346 or .A:384; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)aniline | Ligand Info | |||||
| Structure Description | Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0363 | PDB:7AH4 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [23] |
| 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 YILIPASQGT382 DLMNFLKTVR 392 STTEKSLLKE402 G
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RCN or .RCN2 or .RCN3 or :3RCN;style chemicals stick;color identity;select .A:125 or .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:170 or .A:174 or .A:207 or .A:210 or .A:214 or .A:234 or .A:262 or .A:263 or .A:264 or .A:269 or .A:270 or .A:273 or .A:274 or .A:339 or .A:342 or .A:343 or .A:346; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL125
4.845
TYR126
3.645
CYS129
3.437
VAL130
3.381
PHE163
3.268
PHE164
4.045
SER167
2.689
VAL170
4.158
ALA174
3.441
LEU207
4.171
ALA210
3.838
PHE214
4.007
|
|||||
| Ligand Name: 4-(3-chloro-2-phenethylphenyl)-1H-1,2,3-triazole | Ligand Info | |||||
| Structure Description | Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0472 | PDB:7ZV3 | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [24] |
| PDB Sequence |
ISKEYHIDEE
20 VGFALPNPQE30 NLPDFYNDWM40 FIAKHLPDLI50 ESGQLRERVE60 KLNMLSIDHL 70 TDHKSQRLAR80 LVLGCITMAY90 VWGKGHGDVR100 KVLPRNIAVP110 YCQLSKKLEL 120 PPILVYADCV130 LANWKKKDPN140 KPLTYENMDV150 LFSFRDGDCS160 KGFFLVSLLV 170 EIAAASAIKV180 IPTVFKAMQM190 QERDTLLKAL200 LEIASCLEKA210 LQVFHQIHDH 220 VNPKAFFSVL230 RIYLSGWKGN240 PQLSDGLVYE250 GFWEDPKEFA260 GGSAGQSSVF 270 QCFDVLLGIQ280 QTAGGGHAAQ290 FLQDMRRYMP300 PAHRNFLCSL310 ESNPSVREFV 320 LSKGDAGLRE330 AYDACVKALV340 SLRSYHLQIV350 TKYILIPASQ360 GGTDLMNFLK 389 TVRSTTEKSL399 LKEG
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RCT or .RCT2 or .RCT3 or :3RCT;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:226 or .A:231 or .A:234 or .A:262 or .A:263 or .A:264 or .A:265 or .A:346 or .A:354; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-chloro-2-(1H-1,2,3-triazol-4-yl)phenol | Ligand Info | |||||
| Structure Description | Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0358 | PDB:6R63 | ||||
| Method | X-ray diffraction | Resolution | 2.89 Å | Mutation | No | [25] |
| 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 GSAGQSSVFQ 271 CFDVLLGIQQ281 TAGGGHAAQF291 LQDMRRYMPP301 AHRNFLCSLE311 SNPSVREFVL 321 SKGDAGLREA331 YDACVKALVS341 LRSYHLQIVT351 KYILIPASQQ361 TDLMNFLKTV 391 RSTTEKSLLK401 E
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JTB or .JTB2 or .JTB3 or :3JTB;style chemicals stick;color identity;select .A:125 or .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:234 or .A:262 or .A:263 or .A:264 or .A:346; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-chloranyl-2-(1~{H}-1,2,4-triazol-5-yl)aniline | Ligand Info | |||||
| Structure Description | Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0706 | PDB:7AH5 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [23] |
| 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 YILIPASQQG381 TDLMNFLKTV 391 RSTTEKSLLK401 E
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RCQ or .RCQ2 or .RCQ3 or :3RCQ;style chemicals stick;color identity;select .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:170 or .A:174 or .A:207 or .A:214 or .A:234 or .A:262 or .A:263 or .A:264 or .A:266 or .A:269 or .A:270 or .A:273 or .A:274 or .A:339 or .A:342 or .A:343 or .A:346; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR126
3.563
CYS129
3.414
VAL130
3.478
PHE163
3.263
PHE164
4.251
SER167
2.968
VAL170
4.913
ALA174
3.843
LEU207
4.095
PHE214
3.239
LEU234
3.971
GLY262
3.453
|
|||||
| Ligand Name: 4-bromanyl-2-(4~{H}-1,2,4-triazol-3-yl)aniline | Ligand Info | |||||
| Structure Description | Crystal structure of indoleamine 2,3-dioxygenase 1 (IDO1) in complex with ferric heme and MMG-0752 | PDB:7AH6 | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [23] |
| 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 GSAGQSSVFQ 271 CFDVLLGIQQ281 TAGGGHAAQF291 LQDMRRYMPP301 AHRNFLCSLE311 SNPSVREFVL 321 SKGDAGLREA331 YDACVKALVS341 LRSYHLQIVT351 KYILIPASQQ361 GTDLMNFLKT 390 VRSTTEKSLL400 KEG
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RCW or .RCW2 or .RCW3 or :3RCW;style chemicals stick;color identity;select .A:125 or .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:170 or .A:174 or .A:207 or .A:214 or .A:234 or .A:262 or .A:263 or .A:264 or .A:269 or .A:270 or .A:273 or .A:339 or .A:342 or .A:343 or .A:346; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL125
4.785
TYR126
3.528
CYS129
3.459
VAL130
3.403
PHE163
3.428
PHE164
4.110
SER167
3.028
VAL170
4.137
ALA174
4.720
LEU207
4.183
PHE214
3.127
|
|||||
| Ligand Name: N-[2-(3-Chlorophenyl)ethyl]-3-(4-Methylphenyl)imidazo[2,1-B][1,3]thiazole-5-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with imidazothiazole derivative | PDB:4PK6 | ||||
| Method | X-ray diffraction | Resolution | 3.45 Å | Mutation | No | [5] |
| 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 GSAGQSSVFQ 271 CFDVLLGIQQ281 TAGGGHAAQF291 LQDMRRYMPP301 AHRNFLCSLE311 SNPSVREFVL 321 SKGDAGLREA331 YDACVKALVS341 LRSYHLQIVT351 KYILIPASQG380 GTDLMNFLKT 390 VRSTTEKSLL400 KEG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PKL or .PKL2 or .PKL3 or :3PKL;style chemicals stick;color identity;select .A:124 or .A:125 or .A:126 or .A:129 or .A:130 or .A:163 or .A:164 or .A:167 or .A:225 or .A:226 or .A:230 or .A:231 or .A:234 or .A:262 or .A:263 or .A:264 or .A:266 or .A:346; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Tryptophol | Ligand Info | |||||
| Structure Description | Crystal structure of human indoleamime 2,3-dioxygenase (IDO1) in complex with L-Trp and cyanide, Northeast Structural Genomics Target HR6160 | PDB:6E35 | ||||
| Method | X-ray diffraction | Resolution | 2.41 Å | Mutation | No | [26] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZCW or .ZCW2 or .ZCW3 or :3ZCW;style chemicals stick;color identity;select .A:170 or .A:174 or .A:207 or .A:210 or .A:270 or .A:273 or .A:274 or .A:339 or .A:342 or .A:343 or .A:346 or .A:388; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | New 4-Amino-1,2,3-Triazole Inhibitors of Indoleamine 2,3-Dioxygenase Form a Long-Lived Complex with the Enzyme and Display Exquisite Cellular Potency. Chembiochem. 2018 Mar 16;19(6):552-561. | ||||
| REF 2 | 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 3 | Mapping the Binding Trajectory of a Suicide Inhibitor in Human Indoleamine 2,3-Dioxygenase 1. J Am Chem Soc. 2018 Nov 7;140(44):14538-14541. | ||||
| REF 4 | Conformation and Mobility of Active Site Loop is Critical for Substrate Binding and Inhibition in Human Indoleamine 2,3-Dioxygenase | ||||
| REF 5 | Crystal Structures and Structure-Activity Relationships of Imidazothiazole Derivatives as IDO1 Inhibitors. ACS Med Chem Lett. 2014 Aug 21;5(10):1119-23. | ||||
| REF 6 | Important Hydrogen Bond Networks in Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitor Design Revealed by Crystal Structures of Imidazoleisoindole Derivatives with IDO1. J Med Chem. 2016 Jan 14;59(1):282-93. | ||||
| REF 7 | Unique Sulfur-Aromatic Interactions Contribute to the Binding of Potent Imidazothiazole Indoleamine 2,3-Dioxygenase Inhibitors. J Med Chem. 2020 Feb 27;63(4):1642-1659. | ||||
| REF 8 | Structural insights into the binding mechanism of IDO1 with hydroxylamidine based inhibitor INCB14943. Biochem Biophys Res Commun. 2017 May 27;487(2):339-343. | ||||
| REF 9 | Identification of a Novel Pseudo-Natural Product Type IV IDO1 Inhibitor Chemotype. Angew Chem Int Ed Engl. 2022 Oct 4;61(40):e202209374. | ||||
| REF 10 | Immune-modulating enzyme indoleamine 2,3-dioxygenase is effectively inhibited by targeting its apo-form. Proc Natl Acad Sci U S A. 2018 Mar 27;115(13):3249-3254. | ||||
| REF 11 | 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. | ||||
| REF 12 | Discovery of IACS-9779 and IACS-70465 as Potent Inhibitors Targeting Indoleamine 2,3-Dioxygenase 1 (IDO1) Apoenzyme. J Med Chem. 2021 Aug 12;64(15):11302-11329. | ||||
| REF 13 | Strategic Incorporation of Polarity in Heme-Displacing Inhibitors of Indoleamine-2,3-dioxygenase-1 (IDO1). ACS Med Chem Lett. 2020 Mar 10;11(4):550-557. | ||||
| REF 14 | Discovery of Potent and Orally Available Bicyclo[1.1.1]pentane-Derived Indoleamine-2,3-dioxygenase 1 (IDO1) Inhibitors. ACS Med Chem Lett. 2020 Jul 15;11(8):1548-1554. | ||||
| REF 15 | Oxetane Promise Delivered: Discovery of Long-Acting IDO1 Inhibitors Suitable for Q3W Oral or Parenteral Dosing. J Med Chem. 2022 Apr 28;65(8):6001-6016. | ||||
| REF 16 | Carbamate and N-Pyrimidine Mitigate Amide Hydrolysis: Structure-Based Drug Design of Tetrahydroquinoline IDO1 Inhibitors. ACS Med Chem Lett. 2021 Feb 26;12(3):389-396. | ||||
| REF 17 | Utilization of MetID and Structural Data to Guide Placement of Spiro and Fused Cyclopropyl Groups for the Synthesis of Low Dose IDO1 Inhibitors | ||||
| REF 18 | Oxetane promise delivered: discovery of long acting IDO1 inhibitors suitable for Q3W oral or parenteral dosing | ||||
| REF 19 | 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 20 | Discovery of Amino-cyclobutarene-derived Indoleamine-2,3-dioxygenase 1 (IDO1) Inhibitors for Cancer Immunotherapy. ACS Med Chem Lett. 2019 Sep 18;10(11):1530-1536. | ||||
| REF 21 | X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease. J Med Chem. 2021 Jun 24;64(12):8303-8332. | ||||
| REF 22 | Discovery of Clinical Candidate (1R,4r)-4-((R)-2-((S)-6-Fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl)cyclohexan-1-ol (Navoximod), a Potent and Selective Inhibitor of Indoleamine 2,3-Dioxygenase 1. J Med Chem. 2019 Jul 25;62(14):6705-6733. | ||||
| REF 23 | Azole-Based Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors. J Med Chem. 2021 Feb 25;64(4):2205-2227. | ||||
| REF 24 | Structure-based optimization of type III indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors. doi:10.1080/14756366.2022.2089665. | ||||
| REF 25 | Inhibition Mechanisms of Indoleamine 2,3-Dioxygenase 1 (IDO1). J Med Chem. 2019 Oct 10;62(19):8784-8795. | ||||
| REF 26 | Crystal structure of human indoleamime 2,3-dioxygenase (IDO1) in complex with L-Trp and cyanide, Northeast Structural Genomics Target HR6160 | ||||
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