Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T44818 | Target Info | |||
| Target Name | Tryptophan 2,3-dioxygenase (TDO) | ||||
| Synonyms | Tryptophanase; Tryptophan pyrrolase; Tryptophan oxygenase; Tryptamin 2,3-dioxygenase; TRPO; TO | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | TDO2 | ||||
| Biochemical Class | Oxygenase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: NOX-200 | Ligand Info | |||||
| Structure Description | Crystal Structure of human Tryptophan 2,3-dioxygenase in complex with PF-06840003 in Active Site | PDB:6PYZ | ||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | No | [1] |
| PDB Sequence |
GLIYGNYLHL
48 EKVLNAQELQ58 SETKGNKIHD68 EHLFIITHQA78 YELWFKQILW88 ELDSVREIFQ 98 NGHVRDERNM108 LKVVSRMHRV118 SVILKLLVQQ128 FSILETMTAL138 DFNDFREYLS 148 PASGFQSLQF158 RLLENKIGVL168 QNMRVPYNRR178 HYRDNFKGEE188 NELLLKSEQE 198 KTLLELVEAW208 LERTPGLEPH218 GFNFWGKLEK228 NITRGLEEEF238 IRIQAKEESE 248 EKEEQVAEFQ258 KQKEVLLSLF268 DEKRHEHLLS278 KGERRLSYRA288 LQGALMIYFY 298 REEPRFQVPF308 QLLTSLMDID318 SLMTKWRYNH328 VCMVHRMLGS338 KAGTGGSSGY 348 HYLRSTVSDR358 YKVFVDLFNL368 STYLIPRHWI378 PKMNPTIHKF388 LEH |
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| Ligand Name: 1-(6-chloro-1H-indazol-4-yl)cyclohexan-1-ol | Ligand Info | |||||
| Structure Description | Crystal Structure of human TDO inhibitor complex | PDB:6A4I | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [2] |
| PDB Sequence |
LIYGNYLHLE
49 KVLNAQELQS59 ETKGNKIHDE69 HLFIITHQAY79 ELWFKQILWE89 LDSVREIFQN 99 GHVRDERNML109 KVVSRMHRVS119 VILKLLVQQF129 SILETMTALD139 FNDFREYLSP 149 ASGFQSLQFR159 LLENKIGVLQ169 NMNFKGEENE190 LLLKSEQEKT200 LLELVEAWLE 210 RTPGLEPHGF220 NFWGKLEKNI230 TRGLEEEFIR240 IQAEEKEEQV254 AEFQKQKEVL 264 LSLFDEKRHE274 HLLSKGERRL284 SYRALQGALM294 IYFYREEPRF304 QVPFQLLTSL 314 MDIDSLMTKW324 RYNHVCMVHR334 MLGSGSSGYH349 YLRSTVSDRY359 KVFVDLFNLS 369 TYLIPRHWIP379 KM
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| Ligand Name: 1,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D-threo-pentitol | Ligand Info | |||||
| Structure Description | Crystal Structure of hTDO2 bound to inhibitor GNE1 | PDB:6VBN | ||||
| Method | X-ray diffraction | Resolution | 3.18 Å | Mutation | No | [3] |
| PDB Sequence |
LIYGNYLHLE
49 KVLNAQELQS59 ETKGNKIHDE69 HLFIITHQAY79 ELWFKQILWE89 LDSVREIFQN 99 GHVRDERNML109 KVVSRMHRVS119 VILKLLVQQF129 SILETMTALD139 FNDFREYLSP 149 ASGFQSLQFR159 LLENKIGVLQ169 NMRVPYNRRH179 YRDNFKGEEN189 ELLLKSEQEK 199 TLLELVEAWL209 ERTPGLEPHG219 FNFWGKLEKN229 ITRGLEEEFI239 RIQAKEESEE 249 KEEQVAEFQK259 QKEVLLSLFD269 EKRHEHLLSK279 GERRLSYRAL289 QGALMIYFYR 299 EEPRFQVPFQ309 LLTSLMDIDS319 LMTKWRYNHV329 CMVHRMLGSK339 AGTGGSSGYH 349 YLRSTVSDRY359 KVFVDLFNLS369 TYLIPRHWIP379 KMNP
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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 .QVY or .QVY2 or .QVY3 or :3QVY;style chemicals stick;color identity;select .A:72 or .A:76 or .A:140 or .A:144 or .A:147 or .A:150 or .A:151 or .A:152 or .A:328 or .A:336 or .A:342; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (S)-3-(5-Fluoro-1H-indol-3-YL)pyrrolidine-2,5-dione | Ligand Info | |||||
| Structure Description | Crystal Structure of human Tryptophan 2,3-dioxygenase in complex with PF-06840003 in Active Site | PDB:6PYZ | ||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | No | [1] |
| PDB Sequence |
GLIYGNYLHL
48 EKVLNAQELQ58 SETKGNKIHD68 EHLFIITHQA78 YELWFKQILW88 ELDSVREIFQ 98 NGHVRDERNM108 LKVVSRMHRV118 SVILKLLVQQ128 FSILETMTAL138 DFNDFREYLS 148 PASGFQSLQF158 RLLENKIGVL168 QNMRVPYNRR178 HYRDNFKGEE188 NELLLKSEQE 198 KTLLELVEAW208 LERTPGLEPH218 GFNFWGKLEK228 NITRGLEEEF238 IRIQAKEESE 248 EKEEQVAEFQ258 KQKEVLLSLF268 DEKRHEHLLS278 KGERRLSYRA288 LQGALMIYFY 298 REEPRFQVPF308 QLLTSLMDID318 SLMTKWRYNH328 VCMVHRMLGS338 KAGTGGSSGY 348 HYLRSTVSDR358 YKVFVDLFNL368 STYLIPRHWI378 PKMNPTIHKF388 LEH |
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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 .H7S or .H7S2 or .H7S3 or :3H7S;style chemicals stick;color identity;select .A:72 or .A:76 or .A:140 or .A:144 or .A:147 or .A:150 or .A:151 or .A:152 or .A:336 or .A:341 or .A:342 or .A:343; 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 | 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. | ||||
| REF 2 | Crystal Structure of human TDO inhibitor complex | ||||
| REF 3 | Implementation of the CYP Index for the Design of Selective Tryptophan-2,3-dioxygenase Inhibitors. ACS Med Chem Lett. 2020 Mar 4;11(4):541-549. | ||||
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