Structure of PDB 7bmk Chain B Binding Site BS01

Receptor Information
>7bmk Chain B (length=392) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVVIVGKISFCPKDVLGHTIVYRGMFDNRDVAVKRILPECFSFADREVQL
LRESDEHPNVIRYFCTEKDRQFQYIAIELCAATLQEYVEQGLEPITLLQQ
TTSGLAHLHSLNIVHRDLKPHNILISMPNAHGKIKAMISDFGLCKKLAVG
RHSFSRRSGVPGTEGWIAPEMLSEDCKENPTYTVDIFSAGCVFYYVISEG
SHPFGKSLQRQANILLGACSLDCLHPEKHEDVIARELIEKMIAMDPQKRP
SAKHVLKHPFFWSLEKQLQFFQDVSDRIEKESLDGPIVKQLERGGRAVVK
MDWRENITVPLQTDLRKFRTYKGGSVRDLLRAMRNKKHHYRELPAEVRET
LGSLPDDFVCYFTSRFPHLLAHTYRAMELCSHERLFQPYYFH
Ligand information
Ligand IDU4N
InChIInChI=1S/C26H25F3N6O3S/c27-26(28,29)16-39(36,37)35-22-9-10-23(19-7-2-1-6-18(19)22)38-24-20(8-4-13-31-24)21-11-14-32-25(34-21)33-17-5-3-12-30-15-17/h1-2,4,6-11,13-14,17,30,35H,3,5,12,15-16H2,(H,32,33,34)/t17-/m0/s1
InChIKeyLVBYPSVRFGNRPW-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(ccc2Oc3c(cccn3)c4ccnc(n4)N[C@H]5CCCNC5)NS(=O)(=O)CC(F)(F)F
CACTVS 3.385FC(F)(F)C[S](=O)(=O)Nc1ccc(Oc2ncccc2c3ccnc(N[C@H]4CCCNC4)n3)c5ccccc15
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(ccc2Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)NS(=O)(=O)CC(F)(F)F
CACTVS 3.385FC(F)(F)C[S](=O)(=O)Nc1ccc(Oc2ncccc2c3ccnc(N[CH]4CCCNC4)n3)c5ccccc15
FormulaC26 H25 F3 N6 O3 S
Name2,2,2-tris(fluoranyl)-~{N}-[4-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxynaphthalen-1-yl]ethanesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain7bmk Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7bmk ATP-competitive partial antagonists of the IRE1 alpha RNase segregate outputs of the UPR.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		V586 A597 K599 E612 L616 I640 I642 C645 E651 S710 D711 F712
Binding residue
(residue number reindexed from 1)		V21 A32 K34 E47 L51 I75 I77 C80 E86 S139 D140 F141
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
3.1.26.-
Gene Ontology
Molecular Function
GO:0004521 RNA endonuclease activity
GO:0004540 RNA nuclease activity
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006397 mRNA processing
GO:0006468 protein phosphorylation
GO:0030968 endoplasmic reticulum unfolded protein response

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Molecular Function
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Biological Process
External links
PDB RCSB:7bmk, PDBe:7bmk, PDBj:7bmk
PDBsum7bmk
PubMed34556859
UniProtO75460|ERN1_HUMAN Serine/threonine-protein kinase/endoribonuclease IRE1 (Gene Name=ERN1)

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