Structure of PDB 4c02 Chain A Binding Site BS01

Receptor Information
>4c02 Chain A (length=313) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STLADLLDSGSGSGLPFLVQRTVARQITLLECVGKGRYGEVWRGSWQGEN
VAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRSTQLWLIT
HYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGTQGKPAIA
HRDLKSKNILVKKNGQCCIADLGLAVMHSQSTNQLDVPRVGTKRYMAPEV
LDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVP
NDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARL
TALRIKKTLTKID
Ligand information
Ligand IDTAK
InChIInChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2
InChIKeyXHBVYDAKJHETMP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1c2cnc3c(cnn3c2)c4ccncc4)OCCN5CCCCC5
CACTVS 3.341C1CCN(CC1)CCOc2ccc(cc2)c3cnc4n(c3)ncc4c5ccncc5
ACDLabs 10.04O(c4ccc(c2cn3ncc(c1ccncc1)c3nc2)cc4)CCN5CCCCC5
FormulaC24 H25 N5 O
Name6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;
Dorsomorphin
ChEMBLCHEMBL478629
DrugBankDB08597
ZINCZINC000013829435
PDB chain4c02 Chain A Residue 1507 [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]
PDB4c02 Crystal Structure of Human Acvr1 (Alk2) in Complex with Fkbp12.6 And Dorsomorphin
Resolution2.17 Å
Binding residue
(original residue number in PDB)		V214 V222 A233 L263 Y285 H286 G289 L343
Binding residue
(residue number reindexed from 1)		V33 V41 A52 L82 Y102 H103 G106 L160
Annotation score1
Binding affinityBindingDB: IC50=148.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D336 K338 N341 D354 T378
Catalytic site (residue number reindexed from 1) D153 K155 N158 D171 T192
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:4c02, PDBe:4c02, PDBj:4c02
PDBsum4c02
PubMed
UniProtQ04771|ACVR1_HUMAN Activin receptor type-1 (Gene Name=ACVR1)

[Back to BioLiP]