Structure of PDB 3pa3 Chain A Binding Site BS01

Receptor Information
>3pa3 Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMNIKKEICINKML
NHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFH
QLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRER
LLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPS
DSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKD
RWYNKPLKK
Ligand information
Ligand IDC70
InChIInChI=1S/C18H18ClN5OS/c19-11-5-3-10(4-6-11)14-8-13-16(26-14)15(17(20)25)23-24-18(13)22-12-2-1-7-21-9-12/h3-6,8,12,21H,1-2,7,9H2,(H2,20,25)(H,22,24)/t12-/m0/s1
InChIKeyOIVCIDIQAWPEAZ-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC(=O)c1nnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4
ACDLabs 12.01Clc4ccc(c2sc1c(nnc(c1c2)NC3CCCNC3)C(=O)N)cc4
OpenEye OEToolkits 1.7.0c1cc(ccc1c2cc3c(s2)c(nnc3NC4CCCNC4)C(=O)N)Cl
OpenEye OEToolkits 1.7.0c1cc(ccc1c2cc3c(s2)c(nnc3N[C@H]4CCCNC4)C(=O)N)Cl
CACTVS 3.370NC(=O)c1nnc(N[CH]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4
FormulaC18 H18 Cl N5 O S
Name2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[2,3-d]pyridazine-7-carboxamide
ChEMBLCHEMBL1231624
DrugBank
ZINCZINC000058649788
PDB chain3pa3 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pa3 Design, synthesis and SAR of thienopyridines as potent CHK1 inhibitors.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		L15 A36 E85 Y86 C87 G90 E134 N135 L137 D148 K271
Binding residue
(residue number reindexed from 1)		L11 A32 E73 Y74 C75 G78 E122 N123 L125 D136 K259
Annotation score1
Binding affinityMOAD: ic50=1nM
PDBbind-CN: -logKd/Ki=9.00,IC50=1nM
BindingDB: IC50=1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D118 K120 E122 N123 D136 T158
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0000077 DNA damage checkpoint signaling
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3pa3, PDBe:3pa3, PDBj:3pa3
PDBsum3pa3
PubMed21074424
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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