Structure of PDB 3mtf Chain A Binding Site BS01

Receptor Information
>3mtf 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]
TVARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELY
NTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDT
VSCLRIVLSIASGLAHLHIEIFGTQGKPAIAHRDLKSKNILVKKNGQCCI
ADLGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRV
DIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQ
QRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKI
Ligand information
Ligand IDA3F
InChIInChI=1S/C20H20N2O4/c1-24-17-9-13(10-18(25-2)19(17)26-3)16-8-14(11-22-20(16)21)12-5-4-6-15(23)7-12/h4-11,23H,1-3H3,(H2,21,22)
InChIKeyCJLMANFTWLNAKC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1cc(cc(c1OC)OC)c2cc(cnc2N)c3cccc(c3)O
CACTVS 3.370COc1cc(cc(OC)c1OC)c2cc(cnc2N)c3cccc(O)c3
ACDLabs 12.01Oc3cccc(c2cnc(N)c(c1cc(OC)c(OC)c(OC)c1)c2)c3
FormulaC20 H20 N2 O4
Name3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol
ChEMBLCHEMBL1230714
DrugBank
ZINCZINC000058638788
PDB chain3mtf 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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PDB3mtf A new class of small molecule inhibitor of BMP signaling.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		V214 A233 K235 T283 Y285 H286 G289 S290 D293 L343 D354
Binding residue
(residue number reindexed from 1)		V12 A31 K33 T81 Y83 H84 G87 S88 D91 L141 D152
Annotation score1
Binding affinityBindingDB: IC50=35nM
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:3mtf, PDBe:3mtf, PDBj:3mtf
PDBsum3mtf
PubMed23646137
UniProtQ04771|ACVR1_HUMAN Activin receptor type-1 (Gene Name=ACVR1)

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