Structure of PDB 5qin Chain A Binding Site BS01

Receptor Information
>5qin Chain A (length=295) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELLPIELDTLVGKGRFAEVYKAKLKQFETVAVKIFPYEEYASWKTEKDIF
SDINLKHENILQFLTAEERKTELGKQYWLITAFHAKGNLQEYLTRHVISW
EDLRKLGSSLARGIAHLHSDHTPCGRPKMPIVHRDLKSSNILVKNDLTCC
LCDFGLSLRLDPTLSVDDLANQVGTARYMAPEVLASAMNLENVESFKQTD
VYSMALVLWEMTSRCNAVGEVKDYEPPFGSKVREHPCVASMADNVLADAG
RPEIPSFWLNHQGIQMVCETLTECWDHDPEARLTAQCVAERFSEL
Ligand information
Ligand IDJ2V
InChIInChI=1S/C20H17N5O2/c1-12(26)24-16-10-13(7-9-21-16)19-18(14-5-6-17(27-2)23-11-14)20-15(25-19)4-3-8-22-20/h3-11,25H,1-2H3,(H,21,24,26)
InChIKeyXODSKPZUYKGNMW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c4c(c2c1c(cccn1)nc2c3cc(ncc3)NC(=O)C)ccc(n4)OC
CACTVS 3.385COc1ccc(cn1)c2c([nH]c3cccnc23)c4ccnc(NC(C)=O)c4
OpenEye OEToolkits 2.0.6CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)cccn3)c4ccc(nc4)OC
FormulaC20 H17 N5 O2
NameN-{4-[3-(6-methoxypyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide
ChEMBLCHEMBL4279160
DrugBank
ZINC
PDB chain5qin Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5qin Discovery of 4-Azaindole Inhibitors of TGF beta RI as Immuno-oncology Agents.
Resolution1.57 Å
Binding residue
(original residue number in PDB)		V258 A275 K277 F294 L305 L323 T325 F327 H328 G331 L386 C396 D397
Binding residue
(residue number reindexed from 1)		V19 A31 K33 F50 L61 L79 T81 F83 H84 G87 L142 C152 D153
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=10.40,IC50=0.04nM
BindingDB: IC50=40nM
Enzymatic activity
Catalytic site (original residue number in PDB) D379 K381 N384 D397 T421
Catalytic site (residue number reindexed from 1) D135 K137 N140 D153 T175
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:5qin, PDBe:5qin, PDBj:5qin
PDBsum5qin
PubMed30429955
UniProtP37173|TGFR2_HUMAN TGF-beta receptor type-2 (Gene Name=TGFBR2)

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