Structure of PDB 6szm Chain A Binding Site BS01

Receptor Information
>6szm Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTVARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETEL
YNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLD
TVSCLRIVLSIASGLAHLHIEIFGTQGKPAIAHRDLKSKNILVKKNGQCC
IADLGLAVMHSNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVL
WEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRW
FSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
Ligand information
Ligand IDM2Z
InChIInChI=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
InChIKeyRKBYYWVZFBATHQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)N4CCNCC4
OpenEye OEToolkits 2.0.7Cc1c(cncc1c2cc(c(c(c2)OC)OC)OC)c3ccc(cc3)N4CCNCC4
FormulaC25 H29 N3 O3
Name1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]piperazine
ChEMBLCHEMBL4517408
DrugBank
ZINC
PDB chain6szm 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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PDB6szm Leveraging an Open Science Drug Discovery Model to Develop CNS-Penetrant ALK2 Inhibitors for the Treatment of Diffuse Intrinsic Pontine Glioma.
Resolution1.42 Å
Binding residue
(original residue number in PDB)		R202 V204 A205 R206 W227
Binding residue
(residue number reindexed from 1)		R1 V3 A4 R5 W26
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:6szm, PDBe:6szm, PDBj:6szm
PDBsum6szm
PubMed32787083
UniProtQ04771|ACVR1_HUMAN Activin receptor type-1 (Gene Name=ACVR1)

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