Structure of PDB 7c3g Chain A Binding Site BS01

Receptor Information
>7c3g 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]
TVAHQITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELY
NTVMLRHENILGFIASDMTSRSTQLWLITHYHEMGSLYDYLQLTTLDTVS
CLRIVLSIASGLAHLHIEIFGQGKPAIAHRDLKSKNILVKKNGQCCIADL
GLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIW
AFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRP
NIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
Ligand information
Ligand IDFH0
InChIInChI=1S/C26H28N8O/c1-32-11-13-33(14-12-32)21-6-4-20(5-7-21)29-26-28-10-8-22(30-26)24-23-18-35-16-15-34(23)31-25(24)19-3-2-9-27-17-19/h2-10,17H,11-16,18H2,1H3,(H,28,29,30)
InChIKeyOCSGNUMYNBZDDW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4c5COCCn5nc4c6cccnc6)cc2
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2ccc(cc2)Nc3nccc(n3)c4c5n(nc4c6cccnc6)CCOC5
FormulaC26 H28 N8 O
Name~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-pyridin-3-yl-6,7-dihydro-4~{H}-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine
ChEMBLCHEMBL4776838
DrugBank
ZINC
PDB chain7c3g Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7c3g Novel bicyclic pyrazoles as potent ALK2 (R206H) inhibitors for the treatment of fibrodysplasia ossificans progressiva.
Resolution1.802 Å
Binding residue
(original residue number in PDB)		V214 V222 A233 K235 L263 T283 Y285 H286 E287 G289 L343
Binding residue
(residue number reindexed from 1)		V12 V20 A31 K33 L61 T79 Y81 H82 E83 G85 L138
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7c3g, PDBe:7c3g, PDBj:7c3g
PDBsum7c3g
PubMed33609658
UniProtQ04771|ACVR1_HUMAN Activin receptor type-1 (Gene Name=ACVR1)

[Back to BioLiP]