Structure of PDB 7nak Chain C Binding Site BS01

Receptor Information
>7nak Chain C (length=140) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPDVFISYRRNSGSQLASLLKVHLQLHGFSVFIDVEKLEAGKFEDKLIQS
VMGARNFVLVLSPGALDKCMQDHDCKDWVHKEIVTALSCGKNIVPIIDGF
EWPEPQVLPEDMQAVLTFNGIKWSHEYQEATIEKIIRFLQ
Ligand information
Ligand ID1QD
InChIInChI=1S/C24H27IN6O13P2/c25-13-3-1-2-11-6-30(5-4-12(11)13)23-19(34)17(32)14(42-23)7-40-45(36,37)44-46(38,39)41-8-15-18(33)20(35)24(43-15)31-10-29-16-21(26)27-9-28-22(16)31/h1-6,9-10,14-15,17-20,23-24,32-35H,7-8H2,(H3-,26,27,28,36,37,38,39)/p+1/t14-,15-,17-,18-,19-,20-,23-,24-/m1/s1
InChIKeyXFPQIWOCIZLCML-PAXFUWABSA-O
SMILES
SoftwareSMILES
ACDLabs 12.01Ic1cccc2c[n+](ccc21)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5ccc6c(I)cccc6c5)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7c1cc2c[n+](ccc2c(c1)I)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O
OpenEye OEToolkits 2.0.7c1cc2c[n+](ccc2c(c1)I)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)[n+]5ccc6c(I)cccc6c5)[CH](O)[CH]3O
FormulaC24 H28 I N6 O13 P2
Name[[(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-iodanylisoquinolin-2-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
ChEMBL
DrugBank
ZINC
PDB chain7nak Chain D Residue 801 [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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PDB7nak Structural basis of SARM1 activation, substrate recognition, and inhibition by small molecules.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		W662 F678 N679 G680
Binding residue
(residue number reindexed from 1)		W102 F118 N119 G120
Annotation score3
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:0005515 protein binding
GO:0016787 hydrolase activity
GO:0035591 signaling adaptor activity
GO:0050135 NADP+ nucleosidase activity
GO:0061809 NAD+ nucleotidase, cyclic ADP-ribose generating
Biological Process
GO:0007165 signal transduction
GO:0007399 nervous system development
GO:0009749 response to glucose
GO:0019677 NAD catabolic process
GO:0030154 cell differentiation
GO:0034128 negative regulation of MyD88-independent toll-like receptor signaling pathway
GO:0043523 regulation of neuron apoptotic process
GO:0045087 innate immune response
GO:0048678 response to axon injury
GO:0048814 regulation of dendrite morphogenesis
GO:0050877 nervous system process
GO:0070585 protein localization to mitochondrion
GO:0099010 modification of postsynaptic structure
GO:1905806 regulation of synapse pruning
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005741 mitochondrial outer membrane
GO:0005829 cytosol
GO:0005874 microtubule
GO:0009986 cell surface
GO:0015630 microtubule cytoskeleton
GO:0030424 axon
GO:0030425 dendrite
GO:0031594 neuromuscular junction
GO:0032991 protein-containing complex
GO:0042995 cell projection
GO:0045202 synapse
GO:0098978 glutamatergic synapse
GO:0099243 extrinsic component of synaptic membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7nak, PDBe:7nak, PDBj:7nak
PDBsum7nak
PubMed35334231
UniProtQ6SZW1|SARM1_HUMAN NAD(+) hydrolase SARM1 (Gene Name=SARM1)

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