Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T99338 | Target Info | |||
| Target Name | Stimulator of interferon genes protein (TMEM173) | ||||
| Synonyms | Mediator of IRF3 activation; Endoplasmic reticulum interferon stimulator; ERIS | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | TMEM173 | ||||
| Biochemical Class | TMEM173 family | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 9,9'-[(2r,3r,3as,5s,7ar,9r,10r,10as,12s,14ar)-3,5,10,12-Tetrahydroxy-5,12-Dioxidooctahydro-2h,7h-Difuro[3,2-D:3',2'-J][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-Diyl]bis(2-Amino-1,9-Dihydro-6h-Purin-6-One) | Ligand Info | |||
| Canonical SMILES | C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(OCC5C(C(C(O5)N6C=NC7=C6N=C(NC7=O)N)O)OP(=O)(O1)O)O | ||||
| InChI | 1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 | ||||
| InChIKey | PKFDLKSEZWEFGL-MHARETSRSA-N | ||||
| PubChem Compound ID | 135440063 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4EF4 Crystal structure of STING CTD complex with c-di-GMP | ||||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [1] |
| PDB Sequence |
NFNVAHGLAW
161 SYYIGYLRLI171 LPELQARIRT181 YNQHYNNLLR191 GAVSQRLYIL201 LPLDCGVPDN 211 LSMADPNIRF221 LDKLPQQRVY240 SNSIYELLEN250 GQRAGTCVLE260 YATPLQTLFA 270 MSQYSQAGFS280 REDRLEQAKL290 FCRTLEDILA300 DAPESQNNCR310 LIAYQEPFSL 325 SQEVLRHLRQ335 EEKEEVTV
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| PDB ID: 4F9G Crystal structure of STING complex with Cyclic di-GMP. | ||||||
| Method | X-ray diffraction | Resolution | 2.95 Å | Mutation | No | [2] |
| PDB Sequence |
NVAHGLAWSY
163 YIGYLRLILP173 ELQARIRTYN183 QHYNNLRGAV194 SQRLYILLPL204 DCGVPDNLSM 214 ADPNIRFLDK224 LPQYSNSIYE246 LLENGQRAGT256 CVLEYATPLQ266 TLFAMSQYSQ 276 AGFSREDRLE286 QAKLFCRTLE296 DILADAPNNC309 RLIAYQEPSF323 SLSQEVLRHL 333 RQEEKEEVTV343
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| PDB ID: 4F5D ERIS/STING in complex with ligand | ||||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | Yes | [3] |
| PDB Sequence |
FNVAHGLAWS
162 YYIGYLRLIL172 PELQARIRTY182 NQHYNNLLRG192 AVSQRLYILL202 PLDCGVPDNL 212 SMADPNIRFL222 DKLPQQTADR232 AGIKDRVYSN242 SIYELLENGQ252 RAGTCVLEYA 262 TPLQTLFAMS272 QYSQAGFSRE282 DRLEQAKLFC292 RTLEDILADA302 PESQNNCRLI 312 AYQEPADDSS322 FSLSQEVLRH332 LRQEEKEE
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| PDB ID: 4F5Y Crystal structure of human STING CTD complex with C-di-GMP | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [4] |
| PDB Sequence |
GNFNVAHGLA
160 WSYYIGYLRL170 ILPELQARIR180 TYNQHYNNLL190 RGAVSQRLYI200 LLPLDCGVPD 210 NLSMADPNIR220 FLDKLPQQTG230 DRAGIKDRVY240 SNSIYELLEN250 GQRAGTCVLE 260 YATPLQTLFA270 MSQYSQAGFS280 REDRLEQAKL290 FCRTLEDILA300 DAPESQNNCR 310 LIAYQEPADD320 SSFSLSQEVL330 RHLRQEEKEE340 VTV
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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 .C2E or .C2E2 or .C2E3 or :3C2E;style chemicals stick;color identity;select .A:162 or .A:163 or .A:166 or .A:167 or .A:238 or .A:239 or .A:240 or .A:260 or .A:263 or .A:264 or .A:267; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4EMT Crystal Structure of human STING bound to c-di-GMP | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [5] |
| PDB Sequence |
SVAHGLAWSY
163 YIGYLRLILP173 ELQARIRTYN183 QHYNNLLRGA193 VSQRLYILLP203 LDCGVPDNLS 213 ADPNIRFLDK224 LPQDRVYSNS243 IYELLENGQR253 AGTCVLEYAT263 PLQTLFASQY 274 SQAGFSREDR284 LEQAKLFCRT294 LEDILADAPE304 SQNNCRLIAY314 QEPADDSSFS 324 LSQEVLRHLR334 QEE
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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 .C2E or .C2E2 or .C2E3 or :3C2E;style chemicals stick;color identity;select .A:162 or .A:163 or .A:166 or .A:167 or .A:238 or .A:239 or .A:240 or .A:260 or .A:261 or .A:263 or .A:264 or .A:267; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural analysis of the STING adaptor protein reveals a hydrophobic dimer interface and mode of cyclic di-GMP binding. Immunity. 2012 Jun 29;36(6):1073-86. | ||||
| REF 2 | Cyclic di-GMP sensing via the innate immune signaling protein STING. Mol Cell. 2012 Jun 29;46(6):735-45. | ||||
| REF 3 | The structural basis for the sensing and binding of cyclic di-GMP by STING. Nat Struct Mol Biol. 2012 Jun 24;19(7):728-30. | ||||
| REF 4 | Crystal structures of STING protein reveal basis for recognition of cyclic di-GMP. Nat Struct Mol Biol. 2012 Jun 24;19(7):725-7. | ||||
| REF 5 | Structure of STING bound to cyclic di-GMP reveals the mechanism of cyclic dinucleotide recognition by the immune system. Nat Struct Mol Biol. 2012 Jun 24;19(7):722-4. | ||||
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