Structure of PDB 4txc Chain A Binding Site BS01

Receptor Information
>4txc Chain A (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVFRQENVDDYYDTGEELGSGQFAVVKKCREKSTGLQYAAKFIKKRRTKS
SRRGVSREDIEREVSILKEIQHPNVITLHEVYENKTDVILILELVAGGEL
FDFLAEKESLTEEEATEFLKQILNGVYYLHSLQIAHFDLKPENIMLLDRN
VPKPRIKIIDFGLAHKIDFGNEFKNIFGTPEFVAPEIVNYEPLGLEADMW
SIGVITYILLSGASPFLGDTKQETLANVSAVNYEFEDEYFSNTSALAKDF
IRRLLVKDPKKRMTIQDSLQHPWIKP
Ligand information
Ligand ID38G
InChIInChI=1S/C24H27N5O3/c1-28(2)12-11-25-24(31)18-6-4-5-17(13-18)20-15-26-23-10-8-19(27-29(20)23)16-7-9-21(30)22(14-16)32-3/h4-10,13-15,24-25,30-31H,11-12H2,1-3H3/t24-/m1/s1
InChIKeyASDVVHQAXNTHHM-XMMPIXPASA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(ccc1O)c2ccc3ncc(n3n2)c4cccc(c4)[C@@H](O)NCCN(C)C
ACDLabs 12.01n2cc(c1cccc(c1)C(O)NCCN(C)C)n3nc(ccc23)c4ccc(O)c(OC)c4
OpenEye OEToolkits 1.9.2CN(C)CCNC(c1cccc(c1)c2cnc3n2nc(cc3)c4ccc(c(c4)OC)O)O
OpenEye OEToolkits 1.9.2CN(C)CCN[C@@H](c1cccc(c1)c2cnc3n2nc(cc3)c4ccc(c(c4)OC)O)O
CACTVS 3.385COc1cc(ccc1O)c2ccc3ncc(n3n2)c4cccc(c4)[CH](O)NCCN(C)C
FormulaC24 H27 N5 O3
Name4-(3-{3-[(R)-{[2-(dimethylamino)ethyl]amino}(hydroxy)methyl]phenyl}imidazo[1,2-b]pyridazin-6-yl)-2-methoxyphenol
ChEMBL
DrugBank
ZINCZINC000098208408
PDB chain4txc 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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PDB4txc Identification and characterization of a small-molecule inhibitor of death-associated protein kinase 1.
Resolution1.951 Å
Binding residue
(original residue number in PDB)		L19 A40 K42 E64 I77 L93 V96 E143 N144 M146 D161
Binding residue
(residue number reindexed from 1)		L18 A39 K41 E63 I76 L92 V95 E142 N143 M145 D160
Annotation score1
Binding affinityMOAD: Kd=0.24uM
PDBbind-CN: -logKd/Ki=6.62,Kd=0.24uM
Enzymatic activity
Catalytic site (original residue number in PDB) V27 D139 K141 E143 N144 D161 T180
Catalytic site (residue number reindexed from 1) V26 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4txc, PDBe:4txc, PDBj:4txc
PDBsum4txc
PubMed25382253
UniProtP53355|DAPK1_HUMAN Death-associated protein kinase 1 (Gene Name=DAPK1)

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