Structure of PDB 6gi6 Chain A Binding Site BS01

Receptor Information
>6gi6 Chain A (length=298) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTVARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETEL
YNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLD
TVSCLRIVLSIASGLAHLHIEIFGTQGKPAIAHRDLKSKNILVKKNGQCC
IADLGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKR
VDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVD
QQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
Ligand information
Ligand IDEZB
InChIInChI=1S/C18H13N3O/c1-11-12(7-8-16-17(11)18(22)21-10-20-16)13-4-2-6-15-14(13)5-3-9-19-15/h2-10H,1H3,(H,20,21,22)
InChIKeyUUGUFBFLQOTDIV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1c(ccc2N=CNC(=O)c12)c3cccc4ncccc34
OpenEye OEToolkits 2.0.6Cc1c(ccc2c1C(=O)NC=N2)c3cccc4c3cccn4
FormulaC18 H13 N3 O
Name5-methyl-6-quinolin-5-yl-3~{H}-quinazolin-4-one
ChEMBLCHEMBL4250114
DrugBank
ZINC
PDB chain6gi6 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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PDB6gi6 Novel Quinazolinone Inhibitors of ALK2 Flip between Alternate Binding Modes: Structure-Activity Relationship, Structural Characterization, Kinase Profiling, and Cellular Proof of Concept.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		V222 K235 L263 T283 Y285 H286 L343 A353
Binding residue
(residue number reindexed from 1)		V21 K34 L62 T82 Y84 H85 L142 A152
Annotation score1
Binding affinityMOAD: ic50=0.194uM
PDBbind-CN: -logKd/Ki=6.71,IC50=0.194uM
BindingDB: IC50=194nM
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:6gi6, PDBe:6gi6, PDBj:6gi6
PDBsum6gi6
PubMed30085668
UniProtQ04771|ACVR1_HUMAN Activin receptor type-1 (Gene Name=ACVR1)

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