Structure of PDB 7fcz Chain A Binding Site BS01

Receptor Information
>7fcz Chain A (length=248) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IKMKSSDFLESAELDKVSLAFHRTQGLMIMKTVYKGNEALLEEAKMMNRL
RHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKASTPLSVKGRIILEI
IEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMWSKLNGTL
YYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYQQLIMAIKSGNR
PDVDDITEYCPREIISLMKLCWEANPEARPTFPGIEEKFRPFYLSQLE
Ligand information
Ligand ID3IF
InChIInChI=1S/C25H23N5O3/c1-30-20-13-18(10-9-16-7-8-16)11-12-21(20)33-15-19(25(30)32)26-24(31)23-27-22(28-29-23)14-17-5-3-2-4-6-17/h2-6,11-13,16,19H,7-8,14-15H2,1H3,(H,26,31)(H,27,28,29)/t19-/m0/s1
InChIKeyQDIMLDKKJUQINI-IBGZPJMESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1c2cc(ccc2OCC(C1=O)NC(=O)c3[nH]c(nn3)Cc4ccccc4)C#CC5CC5
CACTVS 3.385CN1C(=O)[CH](COc2ccc(cc12)C#CC3CC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4
OpenEye OEToolkits 2.0.7CN1c2cc(ccc2OC[C@@H](C1=O)NC(=O)c3[nH]c(nn3)Cc4ccccc4)C#CC5CC5
CACTVS 3.385CN1C(=O)[C@H](COc2ccc(cc12)C#CC3CC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4
FormulaC25 H23 N5 O3
NameN-[(3S)-7-(2-cyclopropylethynyl)-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide
ChEMBLCHEMBL5173634
DrugBank
ZINC
PDB chain7fcz Chain A Residue 301 [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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PDB7fcz Potent and Selective RIPK1 Inhibitors Targeting Dual-Pockets for the Treatment of Systemic Inflammatory Response Syndrome and Sepsis.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		K45 V76 L90 M92 D156 L157 L159 S161 F162
Binding residue
(residue number reindexed from 1)		K31 V56 L70 M72 D134 L135 L137 S139 F140
Annotation score1
Enzymatic activity
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7fcz, PDBe:7fcz, PDBj:7fcz
PDBsum7fcz
PubMed34851543
UniProtQ13546|RIPK1_HUMAN Receptor-interacting serine/threonine-protein kinase 1 (Gene Name=RIPK1)

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