Title Uncompetitive, adduct-forming SARM1 inhibitors are neuroprotective in preclinical models of nerve injury and disease. Journal, issue, pages Neuron , Vol. 110, Page 3711-, Year 2022Publish date May 26, 2022 (structure data deposition date) AuthorsBratkowski, M. / Burdett, T.C. / Danao, J. / Wang, X. / Mathur, P. / Gu, W. / Beckstead, J.A. / Talreja, S. / Yang, Y.S. / Danko, G. ...Bratkowski, M. / Burdett, T.C. / Danao, J. / Wang, X. / Mathur, P. / Gu, W. / Beckstead, J.A. / Talreja, S. / Yang, Y.S. / Danko, G. / Park, J.H. / Walton, M. / Brown, S.P. / Tegley, C.M. / Joseph, P.R.B. / Reynolds, C.H. / Sambashivan, S. External links Neuron / PubMed:36087583Methods X-ray diffraction Resolution 1.74 - 2.37 Å Structure data PDB-8d0c : Structure viewer Human SARM1 TIR domain bound to NB-3-ADPR Method : X-RAY DIFFRACTION / Resolution : 2.09 Å
PDB-8d0d : Structure viewer Human SARM1 TIR domain bound to an NB-7-ADPR adductMethod : X-RAY DIFFRACTION / Resolution : 1.96 Å
PDB-8d0e : Structure viewer Human SARM1 TIR domain bound to NB-7 Method : X-RAY DIFFRACTION / Resolution : 1.88 Å
PDB-8d0f : Structure viewer Human SARM1 TIR domain bound to NB-2-ADPR Method : X-RAY DIFFRACTION / Resolution : 1.74 Å
PDB-8d0g : Structure viewer Human SARM1 TIR domain bound to NB-3-ADPRP Method : X-RAY DIFFRACTION / Resolution : 1.99 Å
PDB-8d0h : Structure viewer Human SARM1 TIR domain bound to NB-3-GDPR Method : X-RAY DIFFRACTION / Resolution : 2.37 Å
PDB-8d0i : Structure viewer Human SARM1 bound to an NB-3 eADPR adductMethod : X-RAY DIFFRACTION / Resolution : 2.0 Å
PDB-8d0j : Structure viewer Apo Human SARM1 TIR domainMethod : X-RAY DIFFRACTION / Resolution : 1.94 Å
PDB-8d0m : Structure viewer Human CD38 ectodomain bound to a 78c-ADPR adductMethod : X-RAY DIFFRACTION / Resolution : 2.04 Å
Chemicals ChemComp-Q1F : Structure viewer [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
ChemComp-Q0L : Structure viewer [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R})-5-[4-[3-[3-(4-chlorophenyl)propanoylamino]-4-methyl-1~{H}-pyrazol-5-yl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
ChemComp-Q0C : Structure viewer 3-(4-chlorophenyl)-N-[4-methyl-3-(pyridin-4-yl)-1H-pyrazol-5-yl]propanamide
ChemComp-Q0U : Structure viewer [[(3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]methyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
ChemComp-Q1X : Structure viewer [[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
ChemComp-Q1O : Structure viewer [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
ChemComp-PZ7 : Structure viewer [[(2~{R},3~{S},4~{R},5~{R})-5-imidazo[2,1-f]purin-3-yl-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
ChemComp-Q2C : Structure viewer [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[5-[4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-2-oxidanylidene-quinolin-6-yl]-1,3-thiazol-3-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Source homo sapiens (human) Keywords HYDROLASE/INHIBITOR / NAD / hydrolase / axon degeneration / neuroscience / HYDROLASE-INHIBITOR complex