Structure of PDB 6gip Chain A Binding Site BS01

Receptor Information
>6gip Chain A (length=296) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYN
TVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTV
SCLRIVLSIASGLAHLHIEIFGTQGKPAIAHRDLKSKNILVKKNGQCCIA
DLGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVD
IWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQ
RPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
Ligand information
Ligand IDEUN
InChIInChI=1S/C19H15N3O/c1-11-13(7-8-17-18(11)19(23)22-12(2)21-17)14-9-10-20-16-6-4-3-5-15(14)16/h3-10H,1-2H3,(H,21,22,23)
InChIKeyCNEUJSQUCXSRDD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(ccc2c1C(=O)NC(=N2)C)c3ccnc4c3cccc4
CACTVS 3.385CC1=Nc2ccc(c(C)c2C(=O)N1)c3ccnc4ccccc34
FormulaC19 H15 N3 O
Name2,5-dimethyl-6-quinolin-4-yl-3~{H}-quinazolin-4-one
ChEMBLCHEMBL4247751
DrugBank
ZINC
PDB chain6gip 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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PDB6gip Novel Quinazolinone Inhibitors of ALK2 Flip between Alternate Binding Modes: Structure-Activity Relationship, Structural Characterization, Kinase Profiling, and Cellular Proof of Concept.
Resolution2.17 Å
Binding residue
(original residue number in PDB)		V222 A233 K235 L263 L281 T283 Y285 H286 G289 L343
Binding residue
(residue number reindexed from 1)		V19 A30 K32 L60 L78 T80 Y82 H83 G86 L140
Annotation score1
Binding affinityMOAD: ic50=0.042uM
PDBbind-CN: -logKd/Ki=7.38,IC50=0.042uM
BindingDB: Kd=640nM,IC50=42nM
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:6gip, PDBe:6gip, PDBj:6gip
PDBsum6gip
PubMed30085668
UniProtQ04771|ACVR1_HUMAN Activin receptor type-1 (Gene Name=ACVR1)

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