Structure of PDB 8pa6 Chain B Binding Site BS01

Receptor Information
>8pa6 Chain B (length=113) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQI
SVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVHL
HVLGGRQMHWPPG
Ligand information
Ligand IDXKB
InChIInChI=1S/C23H24N8O5/c24-22-29-20-16(19-25-7-8-30(19)22)28-11-31(20)21-18(33)17(32)15(36-21)10-35-23(34)26-6-5-12-9-27-14-4-2-1-3-13(12)14/h1-4,7-9,11,15,17-18,21,27,32-33H,5-6,10H2,(H2,24,29)(H,26,34)/t15-,17-,18-,21-/m1/s1
InChIKeyPHVKAGZMQNJNJY-QTQZEZTPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CCNC(=O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4nc(n6c5ncc6)N)O)O
CACTVS 3.385Nc1nc2n(cnc2c3nccn13)[CH]4O[CH](COC(=O)NCCc5c[nH]c6ccccc56)[CH](O)[CH]4O
CACTVS 3.385Nc1nc2n(cnc2c3nccn13)[C@@H]4O[C@H](COC(=O)NCCc5c[nH]c6ccccc56)[C@@H](O)[C@H]4O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CCNC(=O)OCC3C(C(C(O3)n4cnc5c4nc(n6c5ncc6)N)O)O
FormulaC23 H24 N8 O5
Name5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl 2-aminoethenoadenosine;
[(2~{R},3~{S},4~{R},5~{R})-5-(5-azanylimidazo[2,1-f]purin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[2-(1~{H}-indol-3-yl)ethyl]carbamate
ChEMBL
DrugBank
ZINC
PDB chain8pa6 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8pa6 Novel inhibitors for hHINT1 protein
Resolution1.58 Å
Binding residue
(original residue number in PDB)		M121 W123
Binding residue
(residue number reindexed from 1)		M108 W110
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.22.-
3.9.1.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0005080 protein kinase C binding
GO:0005515 protein binding
GO:0008234 cysteine-type peptidase activity
GO:0016787 hydrolase activity
GO:0016929 deSUMOylase activity
GO:0043530 adenosine 5'-monophosphoramidase activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0006508 proteolysis
GO:0006915 apoptotic process
GO:0007165 signal transduction
GO:0009154 purine ribonucleotide catabolic process
GO:0016926 protein desumoylation
GO:0050850 positive regulation of calcium-mediated signaling
GO:0072332 intrinsic apoptotic signaling pathway by p53 class mediator
Cellular Component
GO:0000118 histone deacetylase complex
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005856 cytoskeleton
GO:0005886 plasma membrane
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8pa6, PDBe:8pa6, PDBj:8pa6
PDBsum8pa6
PubMed
UniProtP49773|HINT1_HUMAN Adenosine 5'-monophosphoramidase HINT1 (Gene Name=HINT1)

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