Structure of PDB 3biz Chain A Binding Site BS01

Receptor Information
>3biz Chain A (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRYTTEFHELEKIGSSVFKCVKRLDGCIYAIKRSKKPSVDEQNALREVYA
HAVLGQHSHVVRYFSAWAEDDHMLIQNEYCNGGSLADAISENYRIMSYFK
EAELKDLLLQVGRGLRYIHSMSLVHMDIKPSNIFISKVMFKIGDLGHVTR
ISSPQVEEGDSRFLANEVLQENYTHLPKADIFALALTVVCAAGAEPLPRN
GDQWHEIRQGRLPRIPQVLSQEFTELLKVMIHPDPERRPSAMALVKHSVL
Ligand information
Ligand ID61E
InChIInChI=1S/C26H24ClN3O4/c1-29(2)9-6-10-34-21-13-18-16(12-20(21)31)22-19(30(18)3)11-15(14-7-4-5-8-17(14)27)23-24(22)26(33)28-25(23)32/h4-5,7-8,11-13,31H,6,9-10H2,1-3H3,(H,28,32,33)
InChIKeyZWRDUCSPTGMSHB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cn1c2cc(c3c(c2c4c1cc(c(c4)O)OCCCN(C)C)C(=O)NC3=O)c5ccccc5Cl
CACTVS 3.341CN(C)CCCOc1cc2n(C)c3cc(c4ccccc4Cl)c5C(=O)NC(=O)c5c3c2cc1O
ACDLabs 10.04Clc1ccccc1c4c5c(c3c2cc(O)c(OCCCN(C)C)cc2n(c3c4)C)C(=O)NC5=O
FormulaC26 H24 Cl N3 O4
Name4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione
ChEMBLCHEMBL410261
DrugBank
ZINCZINC000016052879
PDB chain3biz Chain A Residue 576 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3biz Synthesis and structure-activity relationships of soluble 8-substituted 4-(2-chlorophenyl)-9-hydroxypyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of the Wee1 and Chk1 checkpoint kinases.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I305 V313 A326 K328 V360 N376 E377 Y378 C379 G382 F433 D463
Binding residue
(residue number reindexed from 1)		I13 V17 A30 K32 V61 N77 E78 Y79 C80 G83 F134 D144
Annotation score1
Binding affinityMOAD: ic50=58nM
PDBbind-CN: -logKd/Ki=7.24,IC50=58nM
BindingDB: IC50=58nM
Enzymatic activity
Catalytic site (original residue number in PDB) D426 K428
Catalytic site (residue number reindexed from 1) D127 K129
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:3biz, PDBe:3biz, PDBj:3biz
PDBsum3biz
PubMed18191399
UniProtP30291|WEE1_HUMAN Wee1-like protein kinase (Gene Name=WEE1)

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