Structure of PDB 6xdd Chain A Binding Site BS01

Receptor Information
>6xdd Chain A (length=404) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETSVVIVGKISFCPKDVLGHGAEGTIVYRGMFDNRDVAVKRILPECFSFA
DREVQLLRESDEHPNVIRYFCTEKDRQFQYIAIELCAATLQEYVEQKDFA
HLGLEPITLLQQTTSGLAHLHSLNIVHRDLKPHNILISMPNAHGKIKAMI
SDFGLCKKLAVGRHSFSRRSGVPGTEGWIAPEMLSEDCKENPTYTVDIFS
AGCVFYYVISEGSHPFGKSLQRQANILLGACSLDCLHPEKHEDVIARELI
EKMIAMDPQKRPSAKHVLKHPFFWSLEKQLQFFQDVSDRIEKESLDGPIV
KQLERGGRAVVKMDWRENITVPLQTDLRKFRTYKGGSVRDLLRAMRNKKH
HYRELPAEVRETLGSLPDDFVCYFTSRFPHLLAHTYRAMELCSHERLFQP
YYFH
Ligand information
Ligand IDN97
InChIInChI=1S/C25H22ClF3N6O3S2/c26-16-6-8-18(35-40(37,38)19-9-12(27)1-7-17(19)28)20(29)22(16)34-25(36)15-10-39-23-21(15)31-11-32-24(23)33-14-4-2-13(30)3-5-14/h1,6-11,13-14,35H,2-5,30H2,(H,34,36)(H,31,32,33)/t13-,14-
InChIKeyNALUYXQOXMHJMM-HDJSIYSDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[CH]1CC[CH](CC1)Nc2ncnc3c2scc3C(=O)Nc4c(F)c(N[S](=O)(=O)c5cc(F)ccc5F)ccc4Cl
OpenEye OEToolkits 2.0.7c1cc(c(cc1F)S(=O)(=O)Nc2ccc(c(c2F)NC(=O)c3csc4c3ncnc4NC5CCC(CC5)N)Cl)F
CACTVS 3.385N[C@@H]1CC[C@H](CC1)Nc2ncnc3c2scc3C(=O)Nc4c(F)c(N[S](=O)(=O)c5cc(F)ccc5F)ccc4Cl
ACDLabs 12.01c1(cc(ccc1F)F)S(Nc2c(c(c(cc2)Cl)NC(=O)c3csc4c3ncnc4NC5CCC(CC5)N)F)(=O)=O
FormulaC25 H22 Cl F3 N6 O3 S2
Name4-[(trans-4-aminocyclohexyl)amino]-N-(6-chloro-3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)thieno[3,2-d]pyrimidine-7-carboxamide
ChEMBLCHEMBL4786638
DrugBank
ZINC
PDB chain6xdd Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6xdd Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L577 A597 K599 A609 E612 I640 I642 C645 E651 L695 D711 F712 G713
Binding residue
(residue number reindexed from 1)		L18 A38 K40 A50 E53 I81 I83 C86 E92 L136 D152 F153 G154
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D688 K690 N693 D711 T734
Catalytic site (residue number reindexed from 1) D129 K131 N134 D152 T175
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6xdd, PDBe:6xdd, PDBj:6xdd
PDBsum6xdd
PubMed33335661
UniProtO75460|ERN1_HUMAN Serine/threonine-protein kinase/endoribonuclease IRE1 (Gene Name=ERN1)

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