Structure of PDB 5hx6 Chain B Binding Site BS01

Receptor Information
>5hx6 Chain B (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VIKMKSSDFLESVSLAFHRTQGLMIMKTVYKGPNCIEHNEALLEEAKMMN
RLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLSVKGRI
ILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMWSKL
NNEEHNELTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYEN
AIAEQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEANPEARPTFPG
IEEKFRPFYLSQLE
Ligand information
Ligand ID65U
InChIInChI=1S/C21H19N3O4/c1-24-18-9-5-6-10-19(18)27-13-17(21(24)26)22-20(25)16-12-15(28-23-16)11-14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyKNOUWGGQMADIBV-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)[C@H](COc2ccccc12)NC(=O)c3cc(Cc4ccccc4)on3
CACTVS 3.385CN1C(=O)[CH](COc2ccccc12)NC(=O)c3cc(Cc4ccccc4)on3
ACDLabs 12.01c1(ccccc1)Cc4cc(C(NC3COc2ccccc2N(C)C3=O)=O)no4
OpenEye OEToolkits 2.0.4CN1c2ccccc2OCC(C1=O)NC(=O)c3cc(on3)Cc4ccccc4
OpenEye OEToolkits 2.0.4CN1c2ccccc2OC[C@@H](C1=O)NC(=O)c3cc(on3)Cc4ccccc4
FormulaC21 H19 N3 O4
Name5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
ChEMBLCHEMBL3785703
DrugBank
ZINCZINC000221454462
PDB chain5hx6 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5hx6 DNA-Encoded Library Screening Identifies Benzo[b][1,4]oxazepin-4-ones as Highly Potent and Monoselective Receptor Interacting Protein 1 Kinase Inhibitors.
Resolution2.23 Å
Binding residue
(original residue number in PDB)		M44 K45 L70 V76 L78 L90 M92 L129 H136 A155 D156 L157 L159 S161
Binding residue
(residue number reindexed from 1)		M26 K27 L52 V58 L60 L72 M74 L111 H118 A137 D138 L139 L141 S143
Annotation score1
Binding affinityBindingDB: IC50=1.6nM,Ki=0.800000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D138 K140 E142 N143 D156 T189
Catalytic site (residue number reindexed from 1) D120 K122 E124 N125 D138 T159
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5hx6, PDBe:5hx6, PDBj:5hx6
PDBsum5hx6
PubMed26854747
UniProtQ13546|RIPK1_HUMAN Receptor-interacting serine/threonine-protein kinase 1 (Gene Name=RIPK1)

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