Structure of PDB 5e91 Chain A Binding Site BS01

Receptor Information
>5e91 Chain A (length=297) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELLPIELDTLVGKGRFAEVYKAKLKETVAVKIFPYEEYASWKTEKDIFSD
INLKHENILQFLTAEERKTELGKQYWLITAFHAKGNLQEYLTRHVISWED
LRKLGSSLARGIAHLHSDHTPCGRPKMPIVHRDLKSSNILVKNDLTCCLC
DFGLSLRLDPTLSVDDLANSGQVGTARYMAPEVLASAMNLENVESFKQTD
VYSMALVLWEMTSRCNAVGEVKDYEPPFGSKVREHPCVASMADNVLADAG
RPEIPSFWLNHQGIQMVCETLTECWDHDPEARLTAQCVAERFSELEH
Ligand information
Ligand ID5L4
InChIInChI=1S/C22H24N6O3/c23-21-20(26-17(14-25-21)16-3-1-15(2-4-16)6-10-29)22(30)27-18-13-24-7-5-19(18)28-8-11-31-12-9-28/h1-5,7,13-14,29H,6,8-12H2,(H2,23,25)(H,27,30)
InChIKeyUEECNVFACUZGKV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01
OpenEye OEToolkits 1.9.2		c1cc(ccc1CCO)c2cnc(c(n2)C(=O)Nc3cnccc3N4CCOCC4)N
CACTVS 3.385Nc1ncc(nc1C(=O)Nc2cnccc2N3CCOCC3)c4ccc(CCO)cc4
FormulaC22 H24 N6 O3
Name3-amino-6-[4-(2-hydroxyethyl)phenyl]-N-[4-(morpholin-4-yl)pyridin-3-yl]pyrazine-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000584904935
PDB chain5e91 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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PDB5e91 Crystal structures of apo and inhibitor-bound TGF beta R2 kinase domain: insights into TGF beta R isoform selectivity.
Resolution2.42 Å
Binding residue
(original residue number in PDB)		V250 V258 A275 K277 L305 F327 H328 G331 N332 L386 C396 D397
Binding residue
(residue number reindexed from 1)		V11 V19 A29 K31 L59 F81 H82 G85 N86 L140 C150 D151
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.40,IC50=0.004uM
Enzymatic activity
Catalytic site (original residue number in PDB) D379 K381 N384 D397 D411 T421
Catalytic site (residue number reindexed from 1) D133 K135 N138 D151 D165 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:5e91, PDBe:5e91, PDBj:5e91
PDBsum5e91
PubMed27139629
UniProtP37173|TGFR2_HUMAN TGF-beta receptor type-2 (Gene Name=TGFBR2)

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