Structure of PDB 6aar Chain A Binding Site BS01

Receptor Information

>6aar Chain A (length=269) Species: 9606 (Homo sapiens)

TVFRQENVDDYYDTGEELGSGQFAVVKKCREKSTGLQYAAKFIKKRRTKS
SRRGVSREDIEREVSILKEIQHPNVITLHEVYENKTDVILILELVAGGEL
FDLTEEEATEFLKQILNGVYYLHSLQIAHFDLKPENIMLLDRNVPKPRIK
IIDFGLAHKIDFGNEFKNIFGTPEFVAPEIVNYEPLGLEADMWSIGVITY
ILLSGASPFLGDTKQETLANVSAVNYEFEDEYFSNTSALAKDFIRRLLVK
DPKKRMTIQDSLQHPWIKP

Ligand information

• Ligand ID: 9TF
• InChI: InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
• InChIKey: BBNQQADTFFCFGB-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O
  OpenEye OEToolkits 2.0.6: c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)O)O)O
  ACDLabs 12.01: c2cc1C(c3c(c(cc(c3C(c1cc2)=O)O)O)O)=O
• Formula: C14 H8 O5
• Name: Purpurin
• ChEMBL: CHEMBL294264
• ZINC: ZINC000003861633
• PDB chain: 6aar Chain A Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6aar Structural and thermodynamic analyses of interactions between death-associated protein kinase 1 and anthraquinones.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): L19 G20 S21 V27 K42 V96 I160 D161
• Binding residue (residue number reindexed from 1): L18 G19 S20 V26 K41 V95 I152 D153
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D139 K141 N144 D161 T180
• Catalytic site (residue number reindexed from 1): D131 K133 N136 D153 T172
• 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

External links

• PDB: RCSB:6aar, PDBe:6aar, PDBj:6aar
• PDBsum: 6aar
• PubMed: 32355040
• UniProt: P53355|DAPK1_HUMAN Death-associated protein kinase 1 (Gene Name=DAPK1)