Structure of PDB 8otv Chain B Binding Site BS01

Receptor Information
>8otv Chain B (length=211) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MERIEGASVGRCAASPYLRPLTLHYRQNGAQKSWDFMKTHDSVTVLLFNS
SRRSLVLVKQFRPAVYAGEVERRFPGSLAAVDQDGPRELQPALPGSAGVT
VELCAGLVDQPGLSLEEVACKEAWEECGYHLAPSDLRRVATYWSGVGLTG
SRQTMFYTEVTDAQRSGPLIEVVHLPLEGAQAFADDPDIPKTLGVIFGVS
WFLSQVAPNLD
Ligand information
Ligand IDW0O
InChIInChI=1S/C23H24N6O/c1-28-13-11-17(12-14-28)29-23-20(22(24)25-15-26-23)21(27-29)16-7-9-19(10-8-16)30-18-5-3-2-4-6-18/h2-10,15,17H,11-14H2,1H3,(H2,24,25,26)
InChIKeyKHLKLLMMPVSSQY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCC(CC1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N
CACTVS 3.385CN1CCC(CC1)n2nc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
FormulaC23 H24 N6 O
Name1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBL
DrugBank
ZINC
PDB chain8otv Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8otv Unexpected Noncovalent Off-Target Activity of Clinical BTK Inhibitors Leads to Discovery of a Dual NUDT5/14 Antagonist.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		Y17 L107
Binding residue
(residue number reindexed from 1)		Y17 L107
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.45: UDP-sugar diphosphatase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008768 UDP-sugar diphosphatase activity
GO:0016787 hydrolase activity
GO:0016818 hydrolase activity, acting on acid anhydrides, in phosphorus-containing anhydrides
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0047631 ADP-ribose diphosphatase activity
Biological Process
GO:0006753 nucleoside phosphate metabolic process
GO:0018279 protein N-linked glycosylation via asparagine
GO:0019693 ribose phosphate metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8otv, PDBe:8otv, PDBj:8otv
PDBsum8otv
PubMed38635563
UniProtO95848|NUD14_HUMAN Uridine diphosphate glucose pyrophosphatase NUDT14 (Gene Name=NUDT14)

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