Structure of PDB 8c7z Chain A Binding Site BS01

Receptor Information
>8c7z Chain A (length=295) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYN
TVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTV
SCLRIVLSIASGLAHLHIEIFGTQGKPAIAHRDLKSKNILVKKNGQCCIA
DLGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVD
IWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQ
RPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKI
Ligand information
Ligand IDTZX
InChIInChI=1S/C26H29N3O4/c1-30-24-12-17(13-25(31-2)26(24)32-3)21-15-28-16-22-19(21)6-11-33-23-14-18(4-5-20(22)23)29-9-7-27-8-10-29/h4-5,12-16,27H,6-11H2,1-3H3
InChIKeyQFFKJPJEWNRMHC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(cc(OC)c1OC)c2cncc3c2CCOc4cc(ccc34)N5CCNCC5
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)c2cncc-3c2CCOc4c3ccc(c4)N5CCNCC5
FormulaC26 H29 N3 O4
Name9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzoxepino[5,4-c]pyridine
ChEMBL
DrugBank
ZINC
PDB chain8c7z Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8c7z Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2308
Resolution2.23 Å
Binding residue
(original residue number in PDB)		V214 V222 A233 K235 L281 T283 Y285 H286 G289 D293 L343 D354
Binding residue
(residue number reindexed from 1)		V11 V19 A30 K32 L78 T80 Y82 H83 G86 D90 L140 D151
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.30: receptor protein serine/threonine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004675 transmembrane receptor protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007178 cell surface receptor protein serine/threonine kinase signaling pathway
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8c7z, PDBe:8c7z, PDBj:8c7z
PDBsum8c7z
PubMed38498998
UniProtQ04771|ACVR1_HUMAN Activin receptor type-1 (Gene Name=ACVR1)

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