Structure of PDB 2ghg Chain A Binding Site BS01

Receptor Information
>2ghg Chain A (length=269) 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
ARITIPDIKKDRWYNKPLK
Ligand information
Ligand IDA53
InChIInChI=1S/C29H25N5O2/c30-21(10-20-15-33-27-6-2-1-5-24(20)27)17-36-23-11-19(14-31-16-23)18-7-8-28-25(12-18)26(29(35)34-28)13-22-4-3-9-32-22/h1-9,11-16,21,32-33H,10,17,30H2,(H,34,35)/b26-13-/t21-/m0/s1
InChIKeyDQMKXCKXZQEVJU-VHLXNKDGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(COc3cc(cnc3)c4ccc5c(c4)C(=Cc6ccc[nH]6)C(=O)N5)N
CACTVS 3.341N[CH](COc1cncc(c1)c2ccc3NC(=O)C(=Cc4[nH]ccc4)c3c2)Cc5c[nH]c6ccccc56
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C[C@@H](COc3cc(cnc3)c4ccc5c(c4)/C(=C/c6ccc[nH]6)/C(=O)N5)N
CACTVS 3.341N[C@H](COc1cncc(c1)c2ccc3NC(=O)\C(=C/c4[nH]ccc4)c3c2)Cc5c[nH]c6ccccc56
ACDLabs 10.04O=C3C(=C\c1cccn1)/c2cc(ccc2N3)c6cc(OCC(N)Cc5c4ccccc4nc5)cnc6
FormulaC29 H25 N5 O2
Name5-{5-[(S)-2-AMINO-3-(1H-INDOL-3-YL)-PROPOXYL]-PYRIDIN-3-YL}-3-[1-(1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3-DIHYDRO-INDOL-2-ONE
ChEMBLCHEMBL1230726
DrugBank
ZINCZINC000006718486
PDB chain2ghg 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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PDB2ghg Discovery and SAR of oxindole-pyridine-based protein kinase B/Akt inhibitors for treating cancers.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		L15 E17 G18 A19 Y20 A36 L84 Y86 C87 G90 L137 S147 D148
Binding residue
(residue number reindexed from 1)		L14 E16 G17 A18 Y19 A35 L83 Y85 C86 G89 L136 S146 D147
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.82,IC50=1.5nM
BindingDB: Ki=126nM
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:2ghg, PDBe:2ghg, PDBj:2ghg
PDBsum2ghg
PubMed16644221
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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