Structure of PDB 1nvq Chain A Binding Site BS02

Receptor Information
>1nvq 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 IDUCN
InChIInChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1
InChIKeyPBCZSGKMGDDXIJ-HQCWYSJUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5c6[CH](O)NC(=O)c6c7c8ccccc8n2c7c35
ACDLabs 10.04O=C5NC(O)c4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC(NC)C8OC)C
OpenEye OEToolkits 1.5.0C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)N[C@@H]8O)NC)OC
CACTVS 3.341CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6[C@@H](O)NC(=O)c6c7c8ccccc8n2c7c35
OpenEye OEToolkits 1.5.0CC12C(C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8O)NC)OC
FormulaC28 H26 N4 O4
Name7-HYDROXYSTAUROSPORINE
ChEMBLCHEMBL1236539
DrugBankDB01933
ZINCZINC000003814435
PDB chain1nvq 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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PDB1nvq Structural Basis for Chk1 Inhibition by UCN-01
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L15 G16 V23 A36 K38 V68 E85 Y86 C87 G90 E91 E134 L137 S147 D148
Binding residue
(residue number reindexed from 1)		L13 G14 V21 A34 K36 V59 E76 Y77 C78 G81 E82 E125 L128 S138 D139
Annotation score1
Binding affinityMOAD: Ki=5.6nM
PDBbind-CN: -logKd/Ki=8.25,Ki=5.6nM
BindingDB: IC50=9.9nM,Ki=5.6nM
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
View graph for
Biological Process
External links
PDB RCSB:1nvq, PDBe:1nvq, PDBj:1nvq
PDBsum1nvq
PubMed12244092
UniProtO14757|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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