Structure of PDB 1x8b Chain A Binding Site BS03

Receptor Information
>1x8b Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKSRYTTEFHELEKIGSGEFGSVFKCVKRLDGCIYAIKRSKKPLAGSVDE
QNALREVYAHAVLGQHSHVVRYFSAWAEDDHMLIQNEYCNGGSLADAISE
NYRIMSYFKEAELKDLLLQVGRGLRYIHSMSLVHMDIKPSNIFISKVMFK
IGDLGHVTRISSPQVEEGDSRFLANEVLQENYTHLPKADIFALALTVVCA
AGAEPLPRNGDQWHEIRQGRLPRIPQVLSQEFTELLKVMIHPDPERRPSA
MALVKHSVL
Ligand information
Ligand ID824
InChIInChI=1S/C20H12N2O3/c23-11-6-7-14-13(8-11)16-15(21-14)9-12(10-4-2-1-3-5-10)17-18(16)20(25)22-19(17)24/h1-9,21,23H,(H,22,24,25)
InChIKeyIAUZTOZLTFSMIE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C5c4c2c1cc(O)ccc1nc2cc(c3ccccc3)c4C(=O)N5
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cc3c(c4cc(ccc4[nH]3)O)c5c2C(=O)NC5=O
CACTVS 3.341Oc1ccc2[nH]c3cc(c4ccccc4)c5C(=O)NC(=O)c5c3c2c1
FormulaC20 H12 N2 O3
Name9-HYDROXY-4-PHENYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE;
9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE
ChEMBLCHEMBL214253
DrugBankDB04608
ZINCZINC000006475935
PDB chain1x8b Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1x8b Structure and inhibition of the human cell cycle checkpoint kinase, Wee1A kinase: an atypical tyrosine kinase with a key role in CDK1 regulation
Resolution1.81 Å
Binding residue
(original residue number in PDB)		I305 A326 K328 V360 N376 E377 Y378 C379 G382 F433 D463
Binding residue
(residue number reindexed from 1)		I15 A36 K38 V70 N86 E87 Y88 C89 G92 F143 D153
Annotation score1
Binding affinityMOAD: ic50=97nM
PDBbind-CN: -logKd/Ki=7.01,IC50=97nM
BindingDB: IC50=97nM
Enzymatic activity
Catalytic site (original residue number in PDB) D426 K428
Catalytic site (residue number reindexed from 1) D136 K138
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1x8b, PDBe:1x8b, PDBj:1x8b
PDBsum1x8b
PubMed15837193
UniProtP30291|WEE1_HUMAN Wee1-like protein kinase (Gene Name=WEE1)

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