Structure of PDB 5tx5 Chain A Binding Site BS01

Receptor Information
>5tx5 Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IKMKSSDFLESAELDSGGKVSLAFHRTQGLMIMKTVYKGPNCIEHNEALL
EEAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTP
LSVKGRIILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLAS
FKMWSKLNGTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYQ
QLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEANPEARPTFPGIEEKF
RPFYLSQLE
Ligand information
Ligand ID7MJ
InChIInChI=1S/C20H19N5O3/c1-25-15-9-5-6-10-16(15)28-12-14(20(25)27)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m0/s1
InChIKeyLYPAFUINURXJSG-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)[C@H](COc2ccccc12)NC(=O)c3[nH]nc(Cc4ccccc4)n3
OpenEye OEToolkits 2.0.6CN1c2ccccc2OC[C@@H](C1=O)NC(=O)c3[nH]nc(n3)Cc4ccccc4
ACDLabs 12.01c1ccc(cc1)Cc4nc(C(NC3C(N(c2ccccc2OC3)C)=O)=O)nn4
OpenEye OEToolkits 2.0.6CN1c2ccccc2OCC(C1=O)NC(=O)c3[nH]nc(n3)Cc4ccccc4
CACTVS 3.385CN1C(=O)[CH](COc2ccccc12)NC(=O)c3[nH]nc(Cc4ccccc4)n3
FormulaC20 H19 N5 O3
Name3-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-5-carboxamide
ChEMBLCHEMBL4071864
DrugBankDB16875
ZINC
PDB chain5tx5 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5tx5 Discovery of a First-in-Class Receptor Interacting Protein 1 (RIP1) Kinase Specific Clinical Candidate (GSK2982772) for the Treatment of Inflammatory Diseases.
Resolution2.56 Å
Binding residue
(original residue number in PDB)		V31 K45 M67 V76 L90 M92 H136 A155 D156 L157 L159 F162
Binding residue
(residue number reindexed from 1)		V20 K34 M56 V65 L79 M81 H125 A144 D145 L146 L148 F151
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.80,IC50=0.016uM
Enzymatic activity
Catalytic site (original residue number in PDB) D138 K140 E142 N143 D156 T189
Catalytic site (residue number reindexed from 1) D127 K129 E131 N132 D145 T160
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:5tx5, PDBe:5tx5, PDBj:5tx5
PDBsum5tx5
PubMed28151659
UniProtQ13546|RIPK1_HUMAN Receptor-interacting serine/threonine-protein kinase 1 (Gene Name=RIPK1)

[Back to BioLiP]