Structure of PDB 6rln Chain B Binding Site BS01

Receptor Information
>6rln Chain B (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNVIKMKSSDFLKVSLAFHRTQGLMIMKTVYKGPNCIEHNEALLEEAKMM
NRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLSVKGR
IILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMWSK
LNNEEHNELTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYE
NAIAEQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEANPEARPTFP
GIEEKFRPFYLSQLE
Ligand information
Ligand IDK8K
InChIInChI=1S/C20H17F2N5O2/c21-13-9-12-6-7-15(19(28)25-17(12)14(22)10-13)23-20(29)18-24-16(26-27-18)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,23,29)(H,25,28)(H,24,26,27)/t15-/m0/s1
InChIKeyATQAGKAMBISZQM-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cc2nc([nH]n2)C(=O)N[C@H]3CCc4cc(cc(c4NC3=O)F)F
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cc2nc([nH]n2)C(=O)NC3CCc4cc(cc(c4NC3=O)F)F
CACTVS 3.385Fc1cc(F)c2NC(=O)[CH](CCc2c1)NC(=O)c3[nH]nc(Cc4ccccc4)n3
CACTVS 3.385Fc1cc(F)c2NC(=O)[C@H](CCc2c1)NC(=O)c3[nH]nc(Cc4ccccc4)n3
FormulaC20 H17 F2 N5 O2
Name~{N}-[(3~{S})-7,9-bis(fluoranyl)-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(phenylmethyl)-1~{H}-1,2,4-triazole-5-carboxamide
ChEMBLCHEMBL4452233
DrugBank
ZINC
PDB chain6rln Chain B 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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PDB6rln Identification of a RIP1 Kinase Inhibitor Clinical Candidate (GSK3145095) for the Treatment of Pancreatic Cancer.
Resolution2.87 Å
Binding residue
(original residue number in PDB)		V31 K45 V76 L90 M92 H136 I154 A155 D156 L157 L159
Binding residue
(residue number reindexed from 1)		V14 K28 V59 L73 M75 H119 I137 A138 D139 L140 L142
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D138 K140 E142 N143 D156 T189
Catalytic site (residue number reindexed from 1) D121 K123 E125 N126 D139 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:6rln, PDBe:6rln, PDBj:6rln
PDBsum6rln
PubMed31223438
UniProtQ13546|RIPK1_HUMAN Receptor-interacting serine/threonine-protein kinase 1 (Gene Name=RIPK1)

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