Structure of PDB 4dym Chain A Binding Site BS01

Receptor Information
>4dym 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]
QITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVM
LRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCL
RIVLSIASGLAHLHIEIFGTQGKPAIAHRDLKSKNILVKKNGQCCIADLG
LAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWA
FGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPN
IPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
Ligand information
Ligand IDIYZ
InChIInChI=1S/C18H18N4O/c1-12(23)14-3-2-4-15(9-14)16-11-20-18-8-7-17(21-22(16)18)19-10-13-5-6-13/h2-4,7-9,11,13H,5-6,10H2,1H3,(H,19,21)
InChIKeyIVUBNTNWKIPCPS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)c1cccc(c1)c2cnc3ccc(NCC4CC4)nn23
OpenEye OEToolkits 1.5.0CC(=O)c1cccc(c1)c2cnc3n2nc(cc3)NCC4CC4
ACDLabs 10.04O=C(c4cccc(c1cnc2ccc(nn12)NCC3CC3)c4)C
FormulaC18 H18 N4 O
Name1-(3-{6-[(CYCLOPROPYLMETHYL)AMINO]IMIDAZO[1,2-B]PYRIDAZIN-3-YL}PHENYL)ETHANONE;
IMIDAZOPYRIDAZIN 1
ChEMBLCHEMBL200528
DrugBankDB04715
ZINCZINC000012504477
PDB chain4dym Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dym Crystal structure of the ACVR1 kinase domain in complex with the imidazo[1,2-b]pyridazine inhibitor K00135
Resolution2.42 Å
Binding residue
(original residue number in PDB)		A233 L263 T283 Y285 H286 G289 K340 L343 A353
Binding residue
(residue number reindexed from 1)		A27 L57 T77 Y79 H80 G83 K134 L137 A147
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:4dym, PDBe:4dym, PDBj:4dym
PDBsum4dym
PubMed
UniProtQ04771|ACVR1_HUMAN Activin receptor type-1 (Gene Name=ACVR1)

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