Structure of PDB 3soc Chain A Binding Site BS01

Receptor Information
>3soc Chain A (length=307) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGTENLYFQSMPLQLLEVKARGRFGCVWKAQLLNEYVAVKIFPIQDKQSW
QNEYEVYSLPGMKHENILQFIGAEKRGTSVDVDLWLITAFHEKGSLSDFL
KANVVSWNELCHIAETMARGLAYLHEDIPGLKDGHKPAISHRDIKSKNVL
LKNNLTACIADFGLALKFEAGKSAGDTHGQVGTRRYMAPEVLEGAINFQR
DAFLRIDMYAMGLVLWELASRCTAADGPVDEYMLPFEEEIGQHPSLEDMQ
EVVVHKKKRPVLRDYWQKHAGMAMLCETIEECWDHDAEARLSAGCVGERI
TQMQRLT
Ligand information
Ligand IDGVD
InChIInChI=1S/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13-15H,7-8,11H2,(H2,25,26,27,28,29)/b24-16-/t14-/m0/s1
InChIKeyAWMNWCNUTIFHRJ-SZLGDNHQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(nc(n2)N=C3C=CC(C=C3)CC#N)Nc4cc([nH]n4)C5CC5
CACTVS 3.341N#CCC1C=CC(C=C1)=Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2
ACDLabs 10.04N#CCC5C=C\C(=N/c2nc1c(cccc1)c(n2)Nc3nnc(c3)C4CC4)C=C5
FormulaC22 H19 N7
Name[4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIEN-1-YL]ACETONITRILE
ChEMBL
DrugBank
ZINC
PDB chain3soc Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3soc Crystal structure of Activin receptor type-IIA (ACVR2A) kinase domain in complex with a quinazolin
Resolution1.95 Å
Binding residue
(original residue number in PDB)		K198 V206 A217 L247 F269 H270 E271 G273 K326 L329 D340
Binding residue
(residue number reindexed from 1)		K19 V27 A38 L68 F90 H91 E92 G94 K147 L150 D161
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D322 K324 N327 D340 T362
Catalytic site (residue number reindexed from 1) D143 K145 N148 D161 T183
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:3soc, PDBe:3soc, PDBj:3soc
PDBsum3soc
PubMed
UniProtP27037|AVR2A_HUMAN Activin receptor type-2A (Gene Name=ACVR2A)

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