Structure of PDB 7m6k Chain A Binding Site BS01

Receptor Information
>7m6k Chain A (length=303) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YLEKINEVIRRAWAVPTHGHELGYSLCNSLRQSGGLDLLMKNCVKPDLQF
SSAQLLEQCLTTENRKHVVDNGLDKVVNVACVCTKNSNMEHSRVGTGILE
HLFKHSEGTCSDVIRLGGLDAVLFECRTSDLETLRHCASALANLSLYGGA
ENQEEMILRKVPMWLFPLAFHNDDNIKYYACLAIAVLVANKEIEAEVLKS
GCLDLVEPFVTSHDPSAFARSNLAHAHGQSKHWLKRLVPVLSSNREEARN
LAAFHFCMEAGIKREQGNTDIFREINAIEALKNVASCPNAIASKFAAQAL
RLI
Ligand information
Ligand IDYRJ
InChIInChI=1S/C18H21N4O10P/c23-15-14(10-31-33(28,29)30)32-17(16(15)24)21-7-1-2-11(9-21)8-19-18(25)20-12-3-5-13(6-4-12)22(26)27/h1-7,9,14-17,23-24H,8,10H2,(H3-,19,20,25,28,29,30)/p+1/t14-,15-,16-,17-/m1/s1
InChIKeyOCUAXUHZRNUDEK-QBPKDAKJSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CNC(=O)Nc3ccc(cc3)[N+](=O)[O-]
OpenEye OEToolkits 2.0.7c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)O)O)O)CNC(=O)Nc3ccc(cc3)[N+](=O)[O-]
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)[n+]2cccc(CNC(=O)Nc3ccc(cc3)[N+]([O-])=O)c2
ACDLabs 12.01[O-][N+](=O)c1ccc(cc1)NC(=O)NCc1ccc[n+](c1)C1OC(COP(=O)(O)O)C(O)C1O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)[n+]2cccc(CNC(=O)Nc3ccc(cc3)[N+]([O-])=O)c2
FormulaC18 H22 N4 O10 P
Name3-({[(4-nitrophenyl)carbamoyl]amino}methyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-1-ium
ChEMBL
DrugBank
ZINC
PDB chain7m6k Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7m6k Neurotoxin-mediated potent activation of the axon degeneration regulator SARM1.
Resolution1.69 Å
Binding residue
(original residue number in PDB)		W385 H392 Y396 E429 Q430 C431 L432 T433 R437 H473 K476 H599 S602
Binding residue
(residue number reindexed from 1)		W13 H20 Y24 E57 Q58 C59 L60 T61 R65 H101 K104 H227 S230
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.2.6: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase.
Gene Ontology
Molecular Function
GO:0003953 NAD+ nucleosidase activity
GO:0035591 signaling adaptor activity
Biological Process
GO:0034128 negative regulation of MyD88-independent toll-like receptor signaling pathway
GO:0048678 response to axon injury

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7m6k, PDBe:7m6k, PDBj:7m6k
PDBsum7m6k
PubMed34870595
UniProtQ6IDD9|SARM1_DROME NAD(+) hydrolase sarm1 (Gene Name=Sarm)

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