Structure of PDB 3bi6 Chain A Binding Site BS01

Receptor Information
>3bi6 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 ID396
InChIInChI=1S/C28H25ClN4O4/c1-32-20-13-18(26(35)30-8-11-33-9-4-5-10-33)22(34)14-17(20)23-21(32)12-16(15-6-2-3-7-19(15)29)24-25(23)28(37)31-27(24)36/h2-3,6-7,12-14,34H,4-5,8-11H2,1H3,(H,30,35)(H,31,36,37)
InChIKeyLFRLUVCEFWYSFT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cn1c2cc(c(O)cc2c3c1cc(c4ccccc4Cl)c5C(=O)NC(=O)c35)C(=O)NCCN6CCCC6
ACDLabs 10.04Clc1ccccc1c2cc6c(c3c2C(=O)NC3=O)c5c(cc(C(=O)NCCN4CCCC4)c(O)c5)n6C
OpenEye OEToolkits 1.5.0Cn1c2cc(c3c(c2c4c1cc(c(c4)O)C(=O)NCCN5CCCC5)C(=O)NC3=O)c6ccccc6Cl
FormulaC28 H25 Cl N4 O4
Name4-(2-chlorophenyl)-9-hydroxy-6-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,4-g]carbazole-8-carboxamide
ChEMBLCHEMBL272267
DrugBank
ZINCZINC000016052880
PDB chain3bi6 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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PDB3bi6 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 A326 K328 V360 N376 E377 Y378 C379 G381 G382 F433 D463
Binding residue
(residue number reindexed from 1)		I13 A34 K36 V68 N84 E85 Y86 C87 G89 G90 F141 D151
Annotation score1
Binding affinityMOAD: ic50=15nM
PDBbind-CN: -logKd/Ki=7.82,IC50=15nM
BindingDB: IC50=15nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3bi6, PDBe:3bi6, PDBj:3bi6
PDBsum3bi6
PubMed18191399
UniProtP30291|WEE1_HUMAN Wee1-like protein kinase (Gene Name=WEE1)

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