Structure of PDB 8uvl Chain A Binding Site BS01

Receptor Information
>8uvl Chain A (length=403) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVVIVGKISFCPKDVLGHGAEGTIVYRGMFDNRDVAVKRILPECFSFADR
EVQLLRESDEHPNVIRYFCTEKDRQFQYIAIELCAATLQEYVEQKDFAHL
GLEPITLLQQTTSGLAHLHSLNIVHRNLKPHNILISMPNAHGKIKAMISD
FGLCKKLAVGRHSFSRRSGVPGTEGWIAPEMLSEDCKENPTYTVDIFSAG
CVFYYVISEGSHPFGKSLQRQANILLGACSLDCLHPEKHEDVIARELIEK
MIAMDPQKRPSAKHVLKHPFFWSLEKQLQFFQDVSDRIEKESLDGPIVKQ
LERGGRAVVKMDWRENITVPLQTDLRKFRTYKGGSVRDLLRAMRNKKHHY
RELPAEVRETLGSLPDDFVCYFTSRFPHLLAHTYRAMELCSHERLFQPYY
FHE
Ligand information
Ligand IDXOE
InChIInChI=1S/C27H24F4N6O3S/c28-17-11-18(14-32-13-17)35-27-34-10-8-21(36-27)19-7-4-9-33-26(19)40-22-12-20(29)25(24(31)23(22)30)37-41(38,39)15-16-5-2-1-3-6-16/h1-10,12,17-18,32,37H,11,13-15H2,(H,34,35,36)
InChIKeyRBOAUACOQMQNBF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385F[CH]1CNC[CH](C1)Nc2nccc(n2)c3cccnc3Oc4cc(F)c(N[S](=O)(=O)Cc5ccccc5)c(F)c4F
OpenEye OEToolkits 2.0.7c1ccc(cc1)CS(=O)(=O)Nc2c(cc(c(c2F)F)Oc3c(cccn3)c4ccnc(n4)NC5CC(CNC5)F)F
ACDLabs 12.01O=S(=O)(Cc1ccccc1)Nc1c(F)cc(Oc2ncccc2c2nc(ncc2)NC2CC(F)CNC2)c(F)c1F
CACTVS 3.385F[C@@H]1CNC[C@H](C1)Nc2nccc(n2)c3cccnc3Oc4cc(F)c(N[S](=O)(=O)Cc5ccccc5)c(F)c4F
OpenEye OEToolkits 2.0.7c1ccc(cc1)CS(=O)(=O)Nc2c(cc(c(c2F)F)Oc3c(cccn3)c4ccnc(n4)N[C@H]5C[C@@H](CNC5)F)F
FormulaC27 H24 F4 N6 O3 S
Name1-phenyl-N-(2,3,6-trifluoro-4-{[(3M)-3-(2-{[(3R,5R)-5-fluoropiperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)methanesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain8uvl Chain A Residue 1009 [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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PDB8uvl Discovery of Potent, Selective, and Orally Available IRE1 alpha Inhibitors Demonstrating Comparable PD Modulation to IRE1 Knockdown in a Multiple Myeloma Model.
Resolution2.43 Å
Binding residue
(original residue number in PDB)		V586 A597 K599 I640 I642 C645 A646 A647 E651 D711 F712
Binding residue
(residue number reindexed from 1)		V25 A36 K38 I79 I81 C84 A85 A86 E90 D150 F151
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
3.1.26.-
External links
PDB RCSB:8uvl, PDBe:8uvl, PDBj:8uvl
PDBsum8uvl
PubMed38748820
UniProtO75460|ERN1_HUMAN Serine/threonine-protein kinase/endoribonuclease IRE1 (Gene Name=ERN1)

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