Structure of PDB 5l4q Chain B Binding Site BS01

Receptor Information
>5l4q Chain B (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GYIGRVFGIGRQQVTVDEVLAEGGFAIVFLVRTSNGMKCALKRMFVNNEH
DLQVCKREIQIMRDLSGHKNIVGYIDSSINNVVWEVLILMDFCRGGQVVN
LMNQRLQTGFTENEVLQIFCDTCEAVARLHQCKTPIIHRDLKVENILLHD
RGHYVLCDFGSATNKFQNPQTEGVNAVEDEIKKYTTLSYRAPEMVNLYSG
KIITTKADIWALGCLLYKLCYFTLPFNFTIPDNSRYSQDMHCLIRYMLEP
DPDKRPDIYQVSYFSFKLLKKECPIPNVQNSPIPAKL
Ligand information
Ligand IDLKB
InChIInChI=1S/C20H13N5O/c21-9-13-3-5-14(6-4-13)16-8-17-18(12-24-19(17)23-11-16)25-20(26)15-2-1-7-22-10-15/h1-8,10-12H,(H,23,24)(H,25,26)
InChIKeyJTSLALYXYSRPGW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(Nc1c[nH]c2ncc(cc12)c3ccc(cc3)C#N)c4cccnc4
OpenEye OEToolkits 2.0.5c1cc(cnc1)C(=O)Nc2c[nH]c3c2cc(cn3)c4ccc(cc4)C#N
FormulaC20 H13 N5 O
Name~{N}-[5-(4-cyanophenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
ChEMBLCHEMBL516312
DrugBank
ZINCZINC000040847911
PDB chain5l4q Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5l4q Synthesis and Structure-Activity Relationships of 3,5-Disubstituted-pyrrolo[2,3- b]pyridines as Inhibitors of Adaptor-Associated Kinase 1 with Antiviral Activity.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		A72 K74 V104 M126 D127 F128 C129 G132 N136 L183 D194
Binding residue
(residue number reindexed from 1)		A40 K42 V72 M90 D91 F92 C93 G96 N100 L147 D158
Annotation score1
Binding affinityBindingDB: Kd=53nM,Ki=541nM,IC50=1170nM
Enzymatic activity
Catalytic site (original residue number in PDB) D176 K178 N181 D194 T222
Catalytic site (residue number reindexed from 1) D140 K142 N145 D158 T186
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5l4q, PDBe:5l4q, PDBj:5l4q
PDBsum5l4q
PubMed31136173
UniProtQ2M2I8|AAK1_HUMAN AP2-associated protein kinase 1 (Gene Name=AAK1)

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