Structure of PDB 5aut Chain A Binding Site BS01

Receptor Information
>5aut Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVFRQENVDDYYDTGEELGSGQFAVVKKCREKSTGLQYAAKFIKKRRTKS
SRRGVSREDIEREVSILKEIQHPNVITLHEVYENKTDVILILELVAGGEL
FDFLAESLTEEEATEFLKQILNGVYYLHSLQIAHFDLKPENIMLLDRNVP
KPRIKIIDFGLAHKIDFGNEFKNIFGTPEFVAPEIVNYEPLGLEADMWSI
GVITYILLSGASPFLGDTKQETLANVSAVNYEFEDEYFSNTSALAKDFIR
RLLVKDPKKRMTIQDSLQHPWIKP
Ligand information
Ligand ID2AN
InChIInChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)
InChIKeyFWEOQOXTVHGIFQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(O)c3cccc2cccc(Nc1ccccc1)c23
CACTVS 3.370O[S](=O)(=O)c1cccc2cccc(Nc3ccccc3)c12
OpenEye OEToolkits 1.7.0c1ccc(cc1)Nc2cccc3c2c(ccc3)S(=O)(=O)O
FormulaC16 H13 N O3 S
Name8-ANILINO-1-NAPHTHALENE SULFONATE
ChEMBLCHEMBL285527
DrugBankDB04474
ZINCZINC000001532216
PDB chain5aut 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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PDB5aut Structural Insight into the Interactions between Death-Associated Protein Kinase 1 and Natural Flavonoids.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L19 V27 A40 K42 L93 V96 M146 I160 D161
Binding residue
(residue number reindexed from 1)		L18 V26 A39 K41 L92 V95 M143 I157 D158
Annotation score1
Binding affinityMOAD: Kd=6.7uM
PDBbind-CN: -logKd/Ki=5.17,Kd=6.7uM
Enzymatic activity
Catalytic site (original residue number in PDB) D139 K141 E143 N144 D161 T180
Catalytic site (residue number reindexed from 1) D136 K138 E140 N141 D158 T177
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
View graph for
Biological Process
External links
PDB RCSB:5aut, PDBe:5aut, PDBj:5aut
PDBsum5aut
PubMed26322379
UniProtP53355|DAPK1_HUMAN Death-associated protein kinase 1 (Gene Name=DAPK1)

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