Structure of PDB 7a21 Chain A Binding Site BS01

Receptor Information
>7a21 Chain A (length=296) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELY
NTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDT
VSCLRIVLSIASGLAHLHIEIFGTQGKPAIAHRDLKSKNILVKKNGQCCI
ADLGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRV
DIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQ
QRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKI
Ligand information
Ligand IDQWQ
InChIInChI=1S/C26H30N2O3/c1-18-22(20-9-7-19(8-10-20)17-28-11-5-6-12-28)15-27-16-23(18)21-13-24(29-2)26(31-4)25(14-21)30-3/h7-10,13-16H,5-6,11-12,17H2,1-4H3
InChIKeyLRZCFVDFECJERV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cncc1c2cc(c(c(c2)OC)OC)OC)c3ccc(cc3)CN4CCCC4
CACTVS 3.385COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(CN4CCCC4)cc3
FormulaC26 H30 N2 O3
Name4-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine
ChEMBL
DrugBank
ZINC
PDB chain7a21 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7a21 Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2153
Resolution2.14 Å
Binding residue
(original residue number in PDB)		V214 V222 A233 K235 Y285 H286 E287 G289 L343 D354
Binding residue
(residue number reindexed from 1)		V12 V20 A31 K33 Y83 H84 E85 G87 L141 D152
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:7a21, PDBe:7a21, PDBj:7a21
PDBsum7a21
PubMed
UniProtQ04771|ACVR1_HUMAN Activin receptor type-1 (Gene Name=ACVR1)

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