Structure of PDB 8gmc Chain A Binding Site BS01

Receptor Information
>8gmc Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YIGRVFGIGRQQVTVDEVLAEGGFAIVFLVRTSNGMKCALKRMFVNNEHD
LQVCKREIQIMRGHKNIVGYIDSSINNVSSGDVWEVLILMDFCRGGQVVN
LMNQRLQTGFTENEVLQIFCDTCEAVARLHQCKTPIIHRDLKVENILLHR
GHYVLCDFGSATNKFQNPQTEGVNAVEDEIKKYTTLSYRAPEMVNLYSGK
IITTKADIWALGCLLYKLCYFTLPFGESQVAICDGNFTIPDNSRYSQDMH
CLIRYMLEPDPDKRPDIYQVSYFSFKLLKKECPIPNVQNSPIP
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 A 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)		L52 A53 E54 A58 V60 A72 K74 M126 F128 C129 Q133 E180 L183 D194
Binding residue
(residue number reindexed from 1)		L19 A20 E21 A25 V27 A39 K41 M90 F92 C93 Q97 E144 L147 D157
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

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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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