Structure of PDB 3cqe Chain A Binding Site BS01

Receptor Information
>3cqe Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRYTTEFHELEKIGSGEFGSVFKCVKRLDGCIYAIKRSKKPLAGSVDEQN
ALREVYAHAVLGQHSHVVRYFSAWAEDDHMLIQNEYCNGGSLADAISENY
RIMSYFKEAELKDLLLQVGRGLRYIHSMSLVHMDIKPSNIFISKVMFKIG
DLGHVTRISSPQVEEGDSRFLANEVLQENYTHLPKADIFALALTVVCAAG
AEPLPRNGDQWHEIRQGRLPRIPQVLSQEFTELLKVMIHPDPERRPSAMA
LVKHSVLL
Ligand information
Ligand IDP91
InChIInChI=1S/C20H15BrClN3O4/c1-25-12-8-10(9-4-2-3-5-11(9)22)13-15(19(28)24-18(13)27)14(12)16(21)17(25)20(29)23-6-7-26/h2-5,8,26H,6-7H2,1H3,(H,23,29)(H,24,27,28)
InChIKeyXUAHLMVOYLUYSB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc4ccccc4c2c1C(=O)NC(=O)c1c3c(c2)n(c(c3Br)C(=O)NCCO)C
OpenEye OEToolkits 1.5.0Cn1c2cc(c3c(c2c(c1C(=O)NCCO)Br)C(=O)NC3=O)c4ccccc4Cl
CACTVS 3.341Cn1c2cc(c3ccccc3Cl)c4C(=O)NC(=O)c4c2c(Br)c1C(=O)NCCO
FormulaC20 H15 Br Cl N3 O4
Name8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-e]indole-7-carboxamide
ChEMBL
DrugBankDB08365
ZINCZINC000038256084
PDB chain3cqe 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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PDB3cqe Structural Determinants of Wee1 Inhibitor Selectivity
Resolution2.5 Å
Binding residue
(original residue number in PDB)		I305 V313 A326 K328 N376 E377 C379 G382 D386 F433 D463
Binding residue
(residue number reindexed from 1)		I13 V21 A34 K36 N84 E85 C87 G90 D94 F141 D151
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D426 K428
Catalytic site (residue number reindexed from 1) D134 K136
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:3cqe, PDBe:3cqe, PDBj:3cqe
PDBsum3cqe
PubMed
UniProtP30291|WEE1_HUMAN Wee1-like protein kinase (Gene Name=WEE1)

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