Structure of PDB 2io6 Chain A Binding Site BS01

Receptor Information
>2io6 Chain A (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKSRYTTEFHELEKIGSSVFKCVKRLDGCIYAIKRSKKPSVDEQNALREV
YAHAVLGQHSHVVRYFSAWAEDDHMLIQNEYCNGGSLADAISENYRIMSY
FKEAELKDLLLQVGRGLRYIHSMSLVHMDIKPSNIFISKVMFKIGDLGHV
TRISSPQVEEGDSRFLANEVLQENYTHLPKADIFALALTVVCAAGAEPLP
RNGDQWHEIRQGRLPRIPQVLSQEFTELLKVMIHPDPERRPSAMALVKHS
VL
Ligand information
Ligand ID330
InChIInChI=1S/C24H20N2O5/c1-31-19-6-3-2-5-14(19)15-12-18-20(22-21(15)23(29)25-24(22)30)16-11-13(28)7-8-17(16)26(18)9-4-10-27/h2-3,5-8,11-12,27-28H,4,9-10H2,1H3,(H,25,29,30)
InChIKeyAOGOZJCRIFBTTN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C5c4c2c1cc(O)ccc1n(c2cc(c3ccccc3OC)c4C(=O)N5)CCCO
OpenEye OEToolkits 1.5.0COc1ccccc1c2cc3c(c4cc(ccc4n3CCCO)O)c5c2C(=O)NC5=O
CACTVS 3.341COc1ccccc1c2cc3n(CCCO)c4ccc(O)cc4c3c5C(=O)NC(=O)c25
FormulaC24 H20 N2 O5
Name9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE
ChEMBLCHEMBL512341
DrugBankDB07006
ZINCZINC000016052181
PDB chain2io6 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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PDB2io6 Synthesis and structure-activity relationships of N-6 substituted analogues of 9-hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of Wee1 and Chk1 checkpoint kinases.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I305 A326 K328 N376 E377 Y378 C379 G382 F433 D463
Binding residue
(residue number reindexed from 1)		I15 A32 K34 N79 E80 Y81 C82 G85 F136 D146
Annotation score1
Binding affinityMOAD: ic50=0.03uM
PDBbind-CN: -logKd/Ki=7.52,IC50=0.030uM
BindingDB: IC50=30nM
Enzymatic activity
Catalytic site (original residue number in PDB) D426 K428
Catalytic site (residue number reindexed from 1) D129 K131
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2io6, PDBe:2io6, PDBj:2io6
PDBsum2io6
PubMed17869387
UniProtP30291|WEE1_HUMAN Wee1-like protein kinase (Gene Name=WEE1)

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