Structure of PDB 7djt Chain A Binding Site BS01

Receptor Information
>7djt Chain A (length=639) Species: 9606 (Homo sapiens) [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
VSCGLDRSLLHRVSEQQLLEDCGIHLGVHRARILTAAREMLHSPTPDVFI
SYRRNSGSQLASLLKVHLQLHGFSVFIDVEKLEAGKFEDKLIQSVMGARN
FVLVLSPGALDKCMQDHDCKDWVHKEIVTALSCGKNIVPIIDGFEWPEPQ
VLPEDMQAVLTFNGIKWSHEYQEATIEKIIRFLQGRSSR
Ligand information
Ligand IDH8L
InChIInChI=1S/C20H24N2O5/c1-11(2)10-27-20(24)17-13(4)21-12(3)16(19(23)26-5)18(17)14-8-6-7-9-15(14)22-25/h6-9,11,22,25H,10H2,1-5H3
InChIKeyNBZLNKDNEUDWLT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c(c(n1)C)C(=O)OCC(C)C)c2ccccc2NO)C(=O)OC
CACTVS 3.385COC(=O)c1c(C)nc(C)c(C(=O)OCC(C)C)c1c2ccccc2NO
FormulaC20 H24 N2 O5
NameO3-methyl O5-(2-methylpropyl) 2,6-dimethyl-4-[2-(oxidanylamino)phenyl]pyridine-3,5-dicarboxylate
ChEMBL
DrugBank
ZINC
PDB chain7djt Chain A Residue 1001 [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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PDB7djt Permeant fluorescent probes visualize the activation of SARM1 and uncover an anti-neurodegenerative drug candidate.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		E264 L265 R307 F308 X311 D314
Binding residue
(residue number reindexed from 1)		E209 L210 R252 F253 X256 D259
Annotation score1
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:7djt, PDBe:7djt, PDBj:7djt
PDBsum7djt
PubMed33944777
UniProtQ6SZW1|SARM1_HUMAN NAD(+) hydrolase SARM1 (Gene Name=SARM1)

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