Structure of PDB 8gmc Chain B Binding Site BS01

Receptor Information
>8gmc Chain B (length=294) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSGYIGRVFGIRQQVTVDEVLAEGGFAIVFLVRTSNGMKCALKRMFVNNE
HDLQVCKREIQIMRDLSGHKNIVGYIDSSINNVSSGDVWEVLILMDFCRG
GQVVNLMNQRLQTGFTENEVLQIFCDTCEAVARLHQCKTPIIHRDLKVEN
ILLHGHYVLCDFGSATNKFQNPQTEGVNAVEDEIKKYTTLSYRAPEMVNL
YSGKIITTKADIWALGCLLYKLCYFTLPFGESQVAICDGNFTIPRYSQDM
HCLIRYMLEPDPDKRPDIYQVSYFSFKLLKKECPIPNVQNSPIP
Ligand information
Ligand IDYFV
InChIInChI=1S/C23H28N8S/c1-15(2)22-28-29-23(32-22)16-4-3-5-19(12-16)27-21-20-17(6-11-31(20)26-14-25-21)13-30-9-7-18(24)8-10-30/h3-6,11-12,14-15,18H,7-10,13,24H2,1-2H3,(H,25,26,27)
InChIKeyXEPJRTLAIQBJBK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c3(c1n(ccc1CN2CCC(CC2)N)ncn3)Nc4cccc(c4)c5sc(C(C)C)nn5
OpenEye OEToolkits 2.0.7CC(C)c1nnc(s1)c2cccc(c2)Nc3c4c(ccn4ncn3)CN5CCC(CC5)N
CACTVS 3.385CC(C)c1sc(nn1)c2cccc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)c2
FormulaC23 H28 N8 S
Name5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine
ChEMBL
DrugBank
ZINC
PDB chain8gmc Chain B Residue 401 [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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PDB8gmc Discovery of pyrrolo[2,1- f ][1,2,4]triazine-based inhibitors of adaptor protein 2-associated kinase 1 for the treatment of pain.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		E54 A58 V60 A72 K74 M126 F128 C129 Q133 E180 L183 D194
Binding residue
(residue number reindexed from 1)		E23 A27 V29 A41 K43 M95 F97 C98 Q102 E149 L152 D161
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:8gmc, PDBe:8gmc, PDBj:8gmc
PDBsum8gmc
PubMed37362320
UniProtQ2M2I8|AAK1_HUMAN AP2-associated protein kinase 1 (Gene Name=AAK1)

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