Structure of PDB 7nak Chain B Binding Site BS01

Receptor Information
>7nak Chain B (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 B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7nak Structural basis of SARM1 activation, substrate recognition, and inhibition by small molecules.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Y568 R569 R570 D594 F603 K628 W638 E642
Binding residue
(residue number reindexed from 1)		Y8 R9 R10 D34 F43 K68 W78 E82
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

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

[Back to BioLiP]