Structure of PDB 6t6d Chain C Binding Site BS01

Receptor Information
>6t6d Chain C (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNT
VMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVS
CLRIVLSIASGLAHLHIEIKPAIAHRDLKSKNILVKKNGQCCIADLGLAV
MHSPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVS
NGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSL
AKLMKECWYQNPSARLTALRIKKTLTKI
Ligand information
Ligand IDMM8
InChIInChI=1S/C24H26N4O2/c1-16-21(17-3-6-19(7-4-17)28-11-9-26-10-12-28)14-27-15-22(16)18-5-8-20(24(25)29)23(13-18)30-2/h3-8,13-15,26H,9-12H2,1-2H3,(H2,25,29)
InChIKeyGFEAXKZXFORDDU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cncc1c2ccc(c(c2)OC)C(=O)N)c3ccc(cc3)N4CCNCC4
CACTVS 3.385COc1cc(ccc1C(N)=O)c2cncc(c2C)c3ccc(cc3)N4CCNCC4
FormulaC24 H26 N4 O2
Name2-methoxy-4-[4-methyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]benzamide
ChEMBLCHEMBL4553210
DrugBank
ZINC
PDB chain6t6d Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6t6d Targeting ALK2: An Open Science Approach to Developing Therapeutics for the Treatment of Diffuse Intrinsic Pontine Glioma.
Resolution2.56 Å
Binding residue
(original residue number in PDB)		V214 A233 K235 E248 L263 L281 T283 Y285 H286 G289 D293 L343
Binding residue
(residue number reindexed from 1)		V10 A29 K31 E44 L59 L77 T79 Y81 H82 G85 D89 L134
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:6t6d, PDBe:6t6d, PDBj:6t6d
PDBsum6t6d
PubMed32369358
UniProtQ04771|ACVR1_HUMAN Activin receptor type-1 (Gene Name=ACVR1)

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