Structure of PDB 7dv6 Chain A Binding Site BS01

Receptor Information
>7dv6 Chain A (length=304) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELLPIELDTLVGKGRFAEVYKAKLKQNTSEQFETVAVKIFPYEEYASWKT
EKDIFSDINLKHENILQFLTAEERKTELGKQYWLITAFHAKGNLQEYLTR
HVISWEDLRKLGSSLARGIAHLHSDHTPCGRPKMPIVHRDLKSSNILVKN
DLTCCLCDFGLSLRLDPTLSVDDLANSGQVGTARYMAPEVLASAMNLENV
ESFKQTDVYSMALVLWEMTSRCNAVGEVKDYEPPFGSKVREHPCVASMAD
NVLADAGRPEIPSFWLNHQGIQMVCETLTECWDHDPEARLTAQCVAERFS
ELEH
Ligand information
Ligand IDHJF
InChIInChI=1S/C19H22N4O3/c1-19(2)8-13(11-26-19)17-15(24-3)10-23-18(22-17)14(9-21-23)12-5-6-20-16(7-12)25-4/h5-7,9-10,13H,8,11H2,1-4H3/t13-/m1/s1
InChIKeyPETJVBHONPBYQW-CYBMUJFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(ccn1)c2cnn3cc(OC)c(nc23)[CH]4COC(C)(C)C4
CACTVS 3.385COc1cc(ccn1)c2cnn3cc(OC)c(nc23)[C@H]4COC(C)(C)C4
OpenEye OEToolkits 2.0.7CC1(C[C@H](CO1)c2c(cn3c(n2)c(cn3)c4ccnc(c4)OC)OC)C
OpenEye OEToolkits 2.0.7CC1(CC(CO1)c2c(cn3c(n2)c(cn3)c4ccnc(c4)OC)OC)C
FormulaC19 H22 N4 O3
Name5-[(3S)-5,5-dimethyloxolan-3-yl]-6-methoxy-3-(2-methoxypyridin-4-yl)pyrazolo[1,5-a]pyrimidine
ChEMBLCHEMBL4792464
DrugBank
ZINC
PDB chain7dv6 Chain A Residue 9000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7dv6 Discovery of Selective Transforming Growth Factor beta Type II Receptor Inhibitors as Antifibrosis Agents.
Resolution2.39 Å
Binding residue
(original residue number in PDB)		V250 V258 A275 K277 L305 F327 H328 G331 N332 L386 C396
Binding residue
(residue number reindexed from 1)		V11 V19 A36 K38 L66 F88 H89 G92 N93 L147 C157
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D379 K381 N384 D397 T421
Catalytic site (residue number reindexed from 1) D140 K142 N145 D158 T182
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:7dv6, PDBe:7dv6, PDBj:7dv6
PDBsum7dv6
PubMed34055221
UniProtP37173|TGFR2_HUMAN TGF-beta receptor type-2 (Gene Name=TGFBR2)

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