Structure of PDB 3dj6 Chain A Binding Site BS01

Receptor Information
>3dj6 Chain A (length=252) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WTLEDFDIGRPLGKGKFGNVYLARERQSKFILALKVLFKTQLEKAGVEHQ
LRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSR
FDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSNGELKIADFGW
TTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGMPPFEAHTYQE
TYRRISRVEFTFPDFVTEGARDLISRLLKHNASQRLTLAEVLEHPWIKAN
SS
Ligand information
Ligand IDAK6
InChIInChI=1S/C25H24N4O3S/c1-32-22-8-7-19(25(31)28-20-5-3-2-4-6-20)14-21(22)29-23(30)10-12-33-16-17-13-18-9-11-26-24(18)27-15-17/h2-9,11,13-15H,10,12,16H2,1H3,(H,26,27)(H,28,31)(H,29,30)
InChIKeyNNMDRKWRQGOYCR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc(cc1NC(=O)CCSCc2cc3cc[nH]c3nc2)C(=O)Nc4ccccc4
CACTVS 3.341COc1ccc(cc1NC(=O)CCSCc2cnc3[nH]ccc3c2)C(=O)Nc4ccccc4
ACDLabs 10.04O=C(Nc1ccccc1)c2cc(c(OC)cc2)NC(=O)CCSCc3cc4c(nc3)ncc4
FormulaC25 H24 N4 O3 S
Name4-methoxy-N-phenyl-3-({3-[(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)sulfanyl]propanoyl}amino)benzamide
ChEMBL
DrugBank
ZINCZINC000058632130
PDB chain3dj6 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3dj6 New fragment-based drug discovery
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F157 V160 K175 L191 Q198 L207 L221 L223 Y225 A226 L276 F288 G289
Binding residue
(residue number reindexed from 1)		F17 V20 K35 L51 Q58 L67 L81 L83 Y85 A86 L136 F148 G149
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D269 K271 E273 N274 D287 T305
Catalytic site (residue number reindexed from 1) D129 K131 E133 N134 D147 T156
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein 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:3dj6, PDBe:3dj6, PDBj:3dj6
PDBsum3dj6
PubMed
UniProtP97477|AURKA_MOUSE Aurora kinase A (Gene Name=Aurka)

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