Structure of PDB 8gmd Chain A Binding Site BS01

Receptor Information
>8gmd Chain A (length=294) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YIGRVFGIGRQQVTVDEVLAEGGFAIVFLVRTSNGMKCALKRMFVNNEHD
LQVCKREIQIMRDLGHKNIVGYIDSSINNVSSGDVWEVLILMDFCRGGQV
VNLMNQRLQTGFTENEVLQIFCDTCEAVARLHQCKTPIIHRDLKVENILL
HDGHYVLCDFGSATNKFQNPQTEGVNAVEDEIKKYTTLSYRAPEMVNLYS
GKIITTKADIWALGCLLYKLCYFTLPFGESQVAICDGNFTIPDNSRYSQD
MHCLIRYMLEPDPDKRPDIYQVSYFSFKLLKKECPIPNVQNSPI
Ligand information
Ligand IDZRR
InChIInChI=1S/C22H28N10O/c1-14(2)32-28-21(27-29-32)16-9-18(11-19(33)10-16)26-22-20-15(3-8-31(20)25-13-24-22)12-30-6-4-17(23)5-7-30/h3,8-11,13-14,17,33H,4-7,12,23H2,1-2H3,(H,24,25,26)
InChIKeyCNACSDYVLFCDEW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)n1nc(nn1)c2cc(cc(c2)O)Nc3c4c(ccn4ncn3)CN5CCC(CC5)N
CACTVS 3.385CC(C)n1nnc(n1)c2cc(O)cc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)c2
ACDLabs 12.01CC(C)n1nc(nn1)c1cc(O)cc(Nc2ncnn3ccc(CN4CCC(N)CC4)c32)c1
FormulaC22 H28 N10 O
Name(5P)-3-({(8R)-5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-[2-(propan-2-yl)-2H-tetrazol-5-yl]phenol
ChEMBLCHEMBL4541595
DrugBank
ZINC
PDB chain8gmd Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8gmd Discovery of pyrrolo[2,1- f ][1,2,4]triazine-based inhibitors of adaptor protein 2-associated kinase 1 for the treatment of pain.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		E54 A58 V60 K74 M126 F128 C129 E180 L183 D194
Binding residue
(residue number reindexed from 1)		E21 A25 V27 K41 M92 F94 C95 E146 L149 D159
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:8gmd, PDBe:8gmd, PDBj:8gmd
PDBsum8gmd
PubMed37362320
UniProtQ2M2I8|AAK1_HUMAN AP2-associated protein kinase 1 (Gene Name=AAK1)

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