Structure of PDB 8r7g Chain C Binding Site BS01

Receptor Information
>8r7g Chain C (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDITLLECVGKGYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVM
LRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCL
RIVLSIASGLAHLHIEIFGTQGKPAIAHRDLKSKNILVKKNGQCCIADLG
LAVMHSQVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRM
VSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLT
SLAKLMKECWYQNPSARLTALRIKKTLTKI
Ligand information
Ligand IDYEE
InChIInChI=1S/C27H31FN4O2/c1-17(2)31-9-11-32(12-10-31)21-7-5-19(6-8-21)22-15-30-16-23(18(22)3)20-13-24(28)26(27(29)33)25(14-20)34-4/h5-8,13-17H,9-12H2,1-4H3,(H2,29,33)
InChIKeyRIWTUJFFSTVYPW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cncc1c2cc(c(c(c2)F)C(=O)N)OC)c3ccc(cc3)N4CCN(CC4)C(C)C
CACTVS 3.385COc1cc(cc(F)c1C(N)=O)c2cncc(c2C)c3ccc(cc3)N4CCN(CC4)C(C)C
FormulaC27 H31 F N4 O2
Name2-fluoranyl-6-methoxy-4-[4-methyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-3-yl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain8r7g 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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PDB8r7g Targeting ALK2: An Open Science Approach to Developing Therapeutics for the Treatment of Diffuse Intrinsic Pontine Glioma.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		V214 V222 A233 K235 E248 L263 T283 Y285 H286 G289 D293 L343 A353 D354
Binding residue
(residue number reindexed from 1)		V9 V16 A27 K29 E42 L57 T77 Y79 H80 G83 D87 L137 A147 D148
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:8r7g, PDBe:8r7g, PDBj:8r7g
PDBsum8r7g
PubMed32369358
UniProtQ04771|ACVR1_HUMAN Activin receptor type-1 (Gene Name=ACVR1)

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