Structure of PDB 3bqr Chain A Binding Site BS01

Receptor Information
>3bqr Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMVEDHYEMGEELGSGQFAIVRKCRQKGTGKEYAAKFIKKRRLSSSRRGV
SREEIEREVNILREIRHPNIITLHDIFENKTDVVLILELVSGGELFDFLA
EKESLTEDEATQFLKQILDGVHYLHSKRIAHFDLKPENIMLLDKNVPNPR
IKLIDFGIAHKIEAGNNIFGTPEFVAPEIVNYEPLGLEADMWSIGVITYI
LLSGASPFLGETKQETLTNISAVNYDFDEEYFSNTSELAKDFIRRLLVKD
PKRRMTIAQSLEHSWIKAIRRRNVR
Ligand information
Ligand ID4RB
InChIInChI=1S/C17H18N4O3/c1-2-13(10-22)19-15-7-8-16-18-9-14(21(16)20-15)11-3-5-12(6-4-11)17(23)24/h3-9,13,22H,2,10H2,1H3,(H,19,20)(H,23,24)/t13-/m1/s1
InChIKeyKKZYGUVAFJCULH-CYBMUJFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC[C@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(O)=O
OpenEye OEToolkits 1.5.0CCC(CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(=O)O
CACTVS 3.341CC[CH](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(O)=O
ACDLabs 10.04O=C(O)c3ccc(c1cnc2ccc(nn12)NC(CC)CO)cc3
OpenEye OEToolkits 1.5.0CC[C@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3)C(=O)O
FormulaC17 H18 N4 O3
Name4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid
ChEMBL
DrugBankDB07125
ZINCZINC000033943568
PDB chain3bqr Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bqr Crystal Structure of Human Death Associated Protein Kinase 3 (DAPK3) in Complex with an Imidazo-Pyridazine Ligand.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		L19 G20 V27 A40 K42 L95 V96 E100 M146 I160 D161
Binding residue
(residue number reindexed from 1)		L13 G14 V21 A34 K36 L89 V90 E94 M140 I154 D155
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D139 K141 E143 N144 D161 T180
Catalytic site (residue number reindexed from 1) D133 K135 E137 N138 D155 T171
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:3bqr, PDBe:3bqr, PDBj:3bqr
PDBsum3bqr
PubMed
UniProtO43293|DAPK3_HUMAN Death-associated protein kinase 3 (Gene Name=DAPK3)

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