Structure of PDB 8p2l Chain H Binding Site BS01

Receptor Information
>8p2l Chain H (length=496) Species: 6239,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAGTEVQDALERALPELQQALSALKQAGGARAVGAGLAEVFQLVEEAWLL
PAVGREVAQGLCDAIRLDGGLDLLLRLLQAPELETRVQAARLLEQILVAE
NRDRVARIGLGVILNLAKEREPVELARSVAGILEHMFKHSEETCQRLVAA
GGLDAVLYWCRRTDPALLRHCALALGNCALHGGQAVQRRMVEKRAAEWLF
PLAFSKEDELLRLHACLAVAVLATNKEVEREVERSGTLALVEPLVASLDP
GRFARCLVDASDTSQGRGPDDLQRLVPLLDSNRLEAQCIGAFYLCAEAAI
KSLQGKTKVFSDIGAIQSLKRLVSYSTNGTKSALAKRALRLLGEEVPRPI
LPSVPSWKEAEVQTWLQQIGFSKYCESFREQQVDGDLLLRLTEEELQTDL
GMKSGITRKRFFRELTELKTFANYSTCDRSNLADWLGSLDPRFRQYTYGL
VSCGLDRSLLHRVSEQQLLEDCGIHLGVHRARILTAAREMLHSPLP
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain8p2l Chain H Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8p2l Structure-function analysis of ceTIR-1/hSARM1 explains the lack of Wallerian axonal degeneration in C. elegans.
Resolution2.68 Å
Binding residue
(original residue number in PDB)		W103 R110 E149 Q150 L152 V153 R157 H190 K193 R322 G323 D326
Binding residue
(residue number reindexed from 1)		W48 R55 E94 Q95 L97 V98 R102 H135 K138 R267 G268 D271
Annotation score4
Enzymatic activity
Enzyme Commision number 3.2.2.-
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:0007165 signal transduction
GO:0034128 negative regulation of MyD88-independent toll-like receptor signaling pathway
GO:0048678 response to axon injury

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Molecular Function
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Biological Process
External links
PDB RCSB:8p2l, PDBe:8p2l, PDBj:8p2l
PDBsum8p2l
PubMed37635352
UniProtQ6SZW1|SARM1_HUMAN NAD(+) hydrolase SARM1 (Gene Name=SARM1);
Q86DA5

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