Structure of PDB 2ayp Chain A Binding Site BS01

Receptor Information
>2ayp Chain A (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPEN
IKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIG
MPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGL
ATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAM
LAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPS
ARITIPDIKKDRWYNKPL
Ligand information
Ligand ID43A
InChIInChI=1S/C20H16N2O3/c1-25-19-10-13(5-7-18(19)23)12-4-6-15-16(11-14-3-2-8-21-14)20(24)22-17(15)9-12/h2-11,21,23H,1H3,(H,22,24)/b16-11-
InChIKeyAYSXURJZVXBSRV-WJDWOHSUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1cc(ccc1O)c2ccc3c(NC(=O)C3=Cc4[nH]ccc4)c2
CACTVS 3.341COc1cc(ccc1O)c2ccc\3c(NC(=O)C\3=C\c4[nH]ccc4)c2
ACDLabs 10.04O=C2C(\c1ccc(cc1N2)c3ccc(O)c(OC)c3)=C/c4cccn4
OpenEye OEToolkits 1.5.0COc1cc(ccc1O)c2ccc3c(c2)NC(=O)C3=Cc4ccc[nH]4
FormulaC20 H16 N2 O3
Name(3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2-YLMETHYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE
ChEMBLCHEMBL202930
DrugBankDB07078
ZINCZINC000014956244
PDB chain2ayp Chain A Residue 270 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ayp Synthesis and biological evaluation of 3-ethylidene-1,3-dihydro-indol-2-ones as novel checkpoint 1 inhibitors
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L15 A36 K38 E55 N59 V68 L84 C87 G90 L137 S147 D148 F149
Binding residue
(residue number reindexed from 1)		L14 A35 K37 E54 N58 V67 L83 C86 G89 L136 S146 D147 F148
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.15,IC50=7nM
BindingDB: IC50=7nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D129 K131 E133 N134 D147 T169
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:2ayp, PDBe:2ayp, PDBj:2ayp
PDBsum2ayp
PubMed16242328
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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