Structure of PDB 5e8y Chain A Binding Site BS01

Receptor Information
>5e8y Chain A (length=298) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELLPIELDTLVGKGRFAEVYKAKLKQQFETVAVKIFPYEEYASWKTEKDI
FSDINLKHENILQFLTAEERKTELGKQYWLITAFHAKGNLQEYLTRHVIS
WEDLRKLGSSLARGIAHLHSDHTPCGRPKMPIVHRDLKSSNILVKNDLTC
CLCDFGLSLRLDPTLSVDDLANSGQVGTARYMAPEVLASAMNLENVESFK
QTDVYSMALVLWEMTSRCNAVGEVKDYEPPFGSKVREHPCVASMADNVLA
DAGRPEIPSFWLNHQGIQMVCETLTECWDHDPEARLTAQCVAERFSEL
Ligand information
Ligand IDSTU
InChIInChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
InChIKeyHKSZLNNOFSGOKW-FYTWVXJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12C(C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC
CACTVS 3.341CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
CACTVS 3.341CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
ACDLabs 10.04O=C5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC(NC)C8OC)C
OpenEye OEToolkits 1.5.0C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC
FormulaC28 H26 N4 O3
NameSTAUROSPORINE
ChEMBLCHEMBL388978
DrugBankDB02010
ZINCZINC000003814434
PDB chain5e8y Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5e8y Crystal structures of apo and inhibitor-bound TGF beta R2 kinase domain: insights into TGF beta R isoform selectivity.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		V250 G251 V258 A275 K277 F327 H328 G331 N332 S383 L386 C396 D397
Binding residue
(residue number reindexed from 1)		V11 G12 V19 A32 K34 F84 H85 G88 N89 S140 L143 C153 D154
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D379 K381 N384 D397 D411 T421
Catalytic site (residue number reindexed from 1) D136 K138 N141 D154 D168 T178
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:5e8y, PDBe:5e8y, PDBj:5e8y
PDBsum5e8y
PubMed27139629
UniProtP37173|TGFR2_HUMAN TGF-beta receptor type-2 (Gene Name=TGFBR2)

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