Structure of PDB 6gin Chain B Binding Site BS01

Receptor Information
>6gin Chain B (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 IDIR2
InChIInChI=1S/C27H22N4O2/c32-27-24-17-19(22-11-12-28-25-4-2-1-3-23(22)25)5-10-26(24)29-18-31(27)21-8-6-20(7-9-21)30-13-15-33-16-14-30/h1-12,17-18H,13-16H2
InChIKeyMTDJGYWCNQTZLJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1N(C=Nc2ccc(cc12)c3ccnc4ccccc34)c5ccc(cc5)N6CCOCC6
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(ccn2)c3ccc4c(c3)C(=O)N(C=N4)c5ccc(cc5)N6CCOCC6
FormulaC27 H22 N4 O2
Name3-(4-morpholin-4-ylphenyl)-6-quinolin-4-yl-quinazolin-4-one
ChEMBLCHEMBL4244382
DrugBank
ZINC
PDB chain6gin Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6gin Novel Quinazolinone Inhibitors of ALK2 Flip between Alternate Binding Modes: Structure-Activity Relationship, Structural Characterization, Kinase Profiling, and Cellular Proof of Concept.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		V214 A233 K235 L263 T283 H284 Y285 H286 G289 D293 L343 D354
Binding residue
(residue number reindexed from 1)		V11 A30 K32 L60 T80 H81 Y82 H83 G86 D90 L140 D151
Annotation score1
Binding affinityMOAD: ic50=0.032uM
BindingDB: IC50=32nM,Kd=330nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6gin, PDBe:6gin, PDBj:6gin
PDBsum6gin
PubMed30085668
UniProtQ04771|ACVR1_HUMAN Activin receptor type-1 (Gene Name=ACVR1)

[Back to BioLiP]