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Receptor Information

>5kly Chain A (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RPGGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHIS
QISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHV
NLHVLGGRQMHWPPG

Ligand ID

6UR

InChI

InChI=1S/C20H24N7O6P/c21-18-15-19(24-9-23-18)27(10-25-15)20-17(29)16(28)14(33-20)8-32-34(30,31)26-6-5-11-7-22-13-4-2-1-3-12(11)13/h1-4,7,9-10,14,16-17,20,22,28-29H,5-6,8H2,(H2,21,23,24)(H2,26,30,31)/t14-,16-,17-,20-/m1/s1

InChIKey

QUYHGTZYKXLUHM-WVSUBDOOSA-N

SMILES

Software	SMILES
CACTVS 3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)NCCc4c[nH]c5ccccc45)[CH](O)[CH]3O
CACTVS 3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)NCCc4c[nH]c5ccccc45)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.5	c1ccc2c(c1)c(c[nH]2)CCNP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
OpenEye OEToolkits 2.0.5	c1ccc2c(c1)c(c[nH]2)CCNP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O

Formula

C20 H24 N7 O6 P

Name

[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[2-(1~{H}-indol-3-yl)ethyl]p hosphonamidic acid;
TpAd

ChEMBL

DrugBank

ZINC

PDB chain

5kly 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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Structure summary

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PDB	5kly A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.
Resolution	1.3 Å
Binding residue (original residue number in PDB)	D43 I44 N99 G105 Q106 S107 N112 H114
Binding residue (residue number reindexed from 1)	D32 I33 N88 G94 Q95 S96 N101 H103
Annotation score	2
Binding affinity	PDBbind-CN: -logKd/Ki=7.21,Kd=0.061uM

Enzyme Commision number

3.4.22.-
3.9.1.-

	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

PDB	RCSB:5kly, PDBe:5kly, PDBj:5kly
PDBsum	5kly
PubMed	28968488
UniProt	P49773\|HINT1_HUMAN Adenosine 5'-monophosphoramidase HINT1 (Gene Name=HINT1)

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Structure of PDB 5kly Chain A Binding Site BS01