Structure of PDB 4awi Chain A Binding Site BS01

Receptor Information
>4awi Chain A (length=352) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKKL
SRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYIV
MELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNI
VVKSDCTLKILDFGLASFMMTPYVVTRYYRAPEVILGMGYKENVDLWSVG
CIMGEMVCHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRTYVEN
RPKYAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDASKRISV
DEALQHPYINVWYDPSEAEAPPPKIPDKQLDEREHTIEEWKELIYKEVMD
LE
Ligand information
Ligand IDAQ2
InChIInChI=1S/C21H25N3O4S2/c1-14(2)20-13-19-18(7-10-22-21(19)23-20)15-3-5-17(6-4-15)30(27,28)24-16-8-11-29(25,26)12-9-16/h3-7,10,13-14,16,24H,8-9,11-12H2,1-2H3,(H,22,23)
InChIKeyQBYYCHRRPPTEBG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)c1cc2c(ccnc2[nH]1)c3ccc(cc3)S(=O)(=O)NC4CCS(=O)(=O)CC4
ACDLabs 12.01O=S4(=O)CCC(NS(=O)(=O)c3ccc(c2ccnc1nc(cc12)C(C)C)cc3)CC4
CACTVS 3.385CC(C)c1[nH]c2nccc(c3ccc(cc3)[S](=O)(=O)NC4CC[S](=O)(=O)CC4)c2c1
FormulaC21 H25 N3 O4 S2
NameN-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-[2-(1-methylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
ChEMBLCHEMBL2164411
DrugBank
ZINCZINC000095556783
PDB chain4awi Chain A Residue 1365 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4awi 4-Phenyl-7-Azaindoles as Potent, Selective and Bioavailable Ikk2 Inhibitors Demonstrating Good in Vivo Efficacy.
Resolution1.91 Å
Binding residue
(original residue number in PDB)		S34 V40 A53 K55 M111 S155 L168
Binding residue
(residue number reindexed from 1)		S27 V33 A46 K48 M104 S148 L161
Annotation score1
Binding affinityMOAD: ic50=1uM
PDBbind-CN: -logKd/Ki=6.00,IC50=1uM
Enzymatic activity
Catalytic site (original residue number in PDB) D151 K153 N156 D169 T188
Catalytic site (residue number reindexed from 1) D144 K146 N149 D162 T176
Enzyme Commision number 2.7.11.24: mitogen-activated protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004707 MAP 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:4awi, PDBe:4awi, PDBj:4awi
PDBsum4awi
PubMed22801646
UniProtP45983|MK08_HUMAN Mitogen-activated protein kinase 8 (Gene Name=MAPK8)

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