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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 ID

UCM

InChI

InChI=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+

InChIKey

OTPNDVKVEAIXTI-IYBDPMFKSA-N

SMILES

Software	SMILES
CACTVS 3.341	O=C1NC(=O)c2c1c3c4ccccc4n5[C@H]6CC[C@H](O6)n7c8ccccc8c2c7c35
CACTVS 3.341	O=C1NC(=O)c2c1c3c4ccccc4n5[CH]6CC[CH](O6)n7c8ccccc8c2c7c35
ACDLabs 10.04	O=C5c4c2c3n(c1ccccc12)C8OC(n6c3c(c4C(=O)N5)c7ccccc67)CC8
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)c3c4c(c5c6ccccc6n7c5c3n2[C@H]8CC[C@@H]7O8)C(=O)NC4=O
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)c3c4c(c5c6ccccc6n7c5c3n2C8CCC7O8)C(=O)NC4=O

Formula

C24 H15 N3 O3

Name

REL-(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

PDB chain

1nvs Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1nvs Structural Basis for Chk1 Inhibition by UCN-01
Resolution	1.8 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 score	1
Binding affinity	MOAD: Ki=15nM PDBbind-CN: -logKd/Ki=7.82,Ki=15nM BindingDB: IC50=15nM

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.

	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

PDB	RCSB:1nvs, PDBe:1nvs, PDBj:1nvs
PDBsum	1nvs
PubMed	12244092
UniProt	O14757\|CHK1_HUMAN Serine/threonine-protein kinase Chk1 (Gene Name=CHEK1)

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Structure of PDB 1nvs Chain A Binding Site BS02