Structure of PDB 6szm Chain B Binding Site BS01
Receptor Information
>6szm Chain B (length=295) Species:
9606
(Homo sapiens) [
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ARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNT
VMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVS
CLRIVLSIASGLAHLHIEIFGTQGKPAIAHRDLKSKNILVKKNGQCCIAD
LGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDI
WAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQR
PNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
Ligand information
Ligand ID
M2Z
InChI
InChI=1S/C25H29N3O3/c1-17-21(18-5-7-20(8-6-18)28-11-9-26-10-12-28)15-27-16-22(17)19-13-23(29-2)25(31-4)24(14-19)30-3/h5-8,13-16,26H,9-12H2,1-4H3
InChIKey
RKBYYWVZFBATHQ-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.385
COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)N4CCNCC4
OpenEye OEToolkits 2.0.7
Cc1c(cncc1c2cc(c(c(c2)OC)OC)OC)c3ccc(cc3)N4CCNCC4
Formula
C25 H29 N3 O3
Name
1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]piperazine
ChEMBL
CHEMBL4517408
DrugBank
ZINC
PDB chain
6szm Chain B Residue 501 [
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Receptor-Ligand Complex Structure
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PDB
6szm
Leveraging an Open Science Drug Discovery Model to Develop CNS-Penetrant ALK2 Inhibitors for the Treatment of Diffuse Intrinsic Pontine Glioma.
Resolution
1.42 Å
Binding residue
(original residue number in PDB)
V214 A233 K235 L281 T283 Y285 H286 G289 D293 L343
Binding residue
(residue number reindexed from 1)
V10 A29 K31 L77 T79 Y81 H82 G85 D89 L139
Annotation score
1
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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Cellular Component
External links
PDB
RCSB:6szm
,
PDBe:6szm
,
PDBj:6szm
PDBsum
6szm
PubMed
32787083
UniProt
Q04771
|ACVR1_HUMAN Activin receptor type-1 (Gene Name=ACVR1)
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