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Structure of PDB 1nvs Chain A Binding Site BS02

Receptor Information
>1nvs Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKNIKKEICIN
KMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQR
FFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNN
RERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWD
QPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDI
KKDRWYNKPLKKGA
Ligand information
Ligand IDUCM
InChIInChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)/t15-,16+
InChIKeyOTPNDVKVEAIXTI-IYBDPMFKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C1NC(=O)c2c1c3c4ccccc4n5[C@H]6CC[C@H](O6)n7c8ccccc8c2c7c35
CACTVS 3.341O=C1NC(=O)c2c1c3c4ccccc4n5[CH]6CC[CH](O6)n7c8ccccc8c2c7c35
ACDLabs 10.04O=C5c4c2c3n(c1ccccc12)C8OC(n6c3c(c4C(=O)N5)c7ccccc67)CC8
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c3c4c(c5c6ccccc6n7c5c3n2[C@H]8CC[C@@H]7O8)C(=O)NC4=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c3c4c(c5c6ccccc6n7c5c3n2C8CCC7O8)C(=O)NC4=O
FormulaC24 H15 N3 O3
NameREL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDOLO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]BENZODIAZOCINE-1,3(2H)-DIONE;
SB218078
ChEMBLCHEMBL289422
DrugBankDB08683
ZINCZINC000018183490
PDB chain1nvs Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1nvs Structural Basis for Chk1 Inhibition by UCN-01
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L15 G16 V23 A36 K38 L84 E85 E91 L137 D148
Binding residue
(residue number reindexed from 1)		L13 G14 V21 A34 K36 L75 E76 E82 L128 D139
Annotation score1
Binding affinityMOAD: Ki=15nM
PDBbind-CN: -logKd/Ki=7.82,Ki=15nM
BindingDB: IC50=15nM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 K132 E134 N135 D148 T170
Catalytic site (residue number reindexed from 1) D121 K123 E125 N126 D139 T161
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
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Biological Process
External links
PDB RCSB:1nvs, PDBe:1nvs, PDBj:1nvs
PDBsum1nvs
PubMed12244092
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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