Structure of PDB 7nns Chain B Binding Site BS01

Receptor Information
>7nns Chain B (length=296) 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
RPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
Ligand information
Ligand IDC87
InChIInChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)
InChIKeyZVHNDZWQTBEVRY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(NCC#N)c1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2
OpenEye OEToolkits 2.0.6c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4)C(=O)NCC#N
FormulaC23 H22 N6 O2
NameMomelotinib
ChEMBLCHEMBL1078178
DrugBankDB11763
ZINCZINC000043199890
PDB chain7nns Chain B Residue 507 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7nns Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound Momelotinib
Resolution2.14 Å
Binding residue
(original residue number in PDB)		V214 K235 Y285 H286 G289 D293 K340 L343
Binding residue
(residue number reindexed from 1)		V11 K32 Y82 H83 G86 D90 K137 L140
Annotation score1
Binding affinityBindingDB: IC50=8nM,Kd=25nM
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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Cellular Component
External links
PDB RCSB:7nns, PDBe:7nns, PDBj:7nns
PDBsum7nns
PubMed
UniProtQ04771|ACVR1_HUMAN Activin receptor type-1 (Gene Name=ACVR1)

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