Structure of PDB 3gu6 Chain A Binding Site BS01

Receptor Information
>3gu6 Chain A (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVFRQENVDDYYDTGEELGSGVFAVVKKCREKSTGLQYAAKFIKKRRTKS
SRRGVSREDIEREVSILKEIQHPNVITLHEVYENKTDVILILELVAGGEL
FDFLAEKESLTEEEATEFLKQILNGVYYLHSLQIAHFDLKPENIMLLDRN
VPKPRIKIIDFGLAHKIDFGNEFKNIFGTPEFVAPEIVNYEPLGLEADMW
SIGVITYILLSGASPFLGDTKQETLANVSAVNYEFEDEYFSNTSALAKDF
IRRLLVKDPKKRMTIQDSLQHPWIKPPQFE
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3gu6 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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PDB3gu6 Enzymatic activity and crystallographic analyses of a glycine-rich loop mutant of DAPK
Resolution1.49 Å
Binding residue
(original residue number in PDB)		L19 G20 A25 V27 A40 K42 I77 E94 V96 E100 M146 I160 D161
Binding residue
(residue number reindexed from 1)		L18 G19 A24 V26 A39 K41 I76 E93 V95 E99 M145 I159 D160
Annotation score5
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:3gu6, PDBe:3gu6, PDBj:3gu6
PDBsum3gu6
PubMed
UniProtP53355|DAPK1_HUMAN Death-associated protein kinase 1 (Gene Name=DAPK1)

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