Structure of PDB 3gub Chain A Binding Site BS01

Receptor Information
>3gub Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVFRQENVDDYYDTGEELGSGQFAVVKKCREKSTGLQYAAKFIKKRRTKS
SRRGVSREDIEREVSILKEIQHPNVITLHEVYENKTDVILIGELVAGGEL
FDFLAEKESLTEEEATEFLKQILNGVYYLHSLQIAHFDLKPENIMLLDRN
VPKPRIKIIDFGLAHKIDFGNEFKNIFGTPEFVAPEIVNYEPLGLEADMW
SIGVITYILLSGASPFLGDTKQETLANVSAVNYEFEDEYFSNTSALAKDF
IRRLLVKDPKKRMTIQDSLQHPWIKPQF
Ligand information
Ligand IDGUB
InChIInChI=1S/C18H21N5O4/c24-8-12-14(25)15(26)18(27-12)23-10-22-13-16(20-9-21-17(13)23)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,24-26H,6-8H2,(H,19,20,21)/t12-,14+,15+,18+/m0/s1
InChIKeyLGZYEDZSPHLISU-KDQZPGIASA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[C@@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCCc4ccccc4)ncnc23
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@@H](O4)CO)O)O
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)NCCc4ccccc4
CACTVS 3.341OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCCc4ccccc4)ncnc23
FormulaC18 H21 N5 O4
Name9-alpha-L-lyxofuranosyl-N-(2-phenylethyl)-9H-purin-6-amine
ChEMBL
DrugBank
ZINCZINC000003874444
PDB chain3gub Chain A Residue 296 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3gub Crystal structures of the DAPK gatekeeper mutant complexed with N6-modified adenosine analogs.
Resolution1.71 Å
Binding residue
(original residue number in PDB)		G20 S21 V27 A40 I77 L91 G93 E94 V96 E100 E143 M146 I160
Binding residue
(residue number reindexed from 1)		G19 S20 V26 A39 I76 L90 G92 E93 V95 E99 E142 M145 I159
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D139 K141 E143 N144 D161 T180
Catalytic site (residue number reindexed from 1) D138 K140 E142 N143 D160 T179
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:3gub, PDBe:3gub, PDBj:3gub
PDBsum3gub
PubMed
UniProtP53355|DAPK1_HUMAN Death-associated protein kinase 1 (Gene Name=DAPK1)

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