Structure of PDB 3pa4 Chain A Binding Site BS01

Receptor Information
>3pa4 Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VEDWDLVQTLGEGAGEVQLAVNRVTEEAVAVKIVDMNIKKEICINKMLNH
ENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQL
MAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLL
NKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDS
CQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRW
YNKPLKK
Ligand information
Ligand IDC72
InChIInChI=1S/C19H19ClN4OS/c20-12-5-3-11(4-6-12)16-8-14-17(26-16)15(18(21)25)10-23-19(14)24-13-2-1-7-22-9-13/h3-6,8,10,13,22H,1-2,7,9H2,(H2,21,25)(H,23,24)/t13-/m0/s1
InChIKeyQTBPGDBHORPJSA-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc4ccc(c2sc1c(cnc(c1c2)NC3CCCNC3)C(=O)N)cc4
CACTVS 3.370NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4
CACTVS 3.370NC(=O)c1cnc(N[CH]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.0c1cc(ccc1c2cc3c(s2)c(cnc3N[C@H]4CCCNC4)C(=O)N)Cl
OpenEye OEToolkits 1.7.0c1cc(ccc1c2cc3c(s2)c(cnc3NC4CCCNC4)C(=O)N)Cl
FormulaC19 H19 Cl N4 O S
Name2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[3,2-c]pyridine-7-carboxamide
ChEMBLCHEMBL1231626
DrugBank
ZINCZINC000043132585
PDB chain3pa4 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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PDB3pa4 Design, synthesis and SAR of thienopyridines as potent CHK1 inhibitors.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		L15 E17 A36 E85 Y86 C87 G90 E134 N135 L137 D148 K271
Binding residue
(residue number reindexed from 1)		L10 E12 A30 E71 Y72 C73 G76 E120 N121 L123 D134 K257
Annotation score1
Binding affinityMOAD: ic50=3nM
PDBbind-CN: -logKd/Ki=8.52,IC50=3nM
BindingDB: IC50=3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D116 K118 E120 N121 D134 T156
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3pa4, PDBe:3pa4, PDBj:3pa4
PDBsum3pa4
PubMed21074424
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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