Structure of PDB 4asx Chain B Binding Site BS01

Receptor Information
>4asx Chain B (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 ID6OJ
InChIInChI=1S/C12H10Cl2N2O/c1-16-10-6(2-3-8(13)9(10)14)7-4-5-15-12(17)11(7)16/h2-3H,4-5H2,1H3,(H,15,17)
InChIKeyMYIBLDZPAOEFTB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NCC3
CACTVS 3.385Cn1c2C(=O)NCCc2c3ccc(Cl)c(Cl)c13
ACDLabs 12.01Clc1ccc2c(c1Cl)n(c3c2CCNC3=O)C
FormulaC12 H10 Cl2 N2 O
Name7,8-bis(chloranyl)-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one;
Dihydro-Bauerine C
ChEMBL
DrugBank
ZINCZINC000028540147
PDB chain4asx Chain B Residue 1487 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4asx Crystal Structure of Activin Receptor Type-Iia (Acvr2A) Kinase Domain in Complex with a Beta- Carboline Inhibitor
Resolution2.05 Å
Binding residue
(original residue number in PDB)		V206 K219 F269 H270 L329 D340
Binding residue
(residue number reindexed from 1)		V27 K40 F90 H91 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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Cellular Component
External links
PDB RCSB:4asx, PDBe:4asx, PDBj:4asx
PDBsum4asx
PubMed
UniProtP27037|AVR2A_HUMAN Activin receptor type-2A (Gene Name=ACVR2A)

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