Structure of PDB 6r5f Chain D Binding Site BS01

Receptor Information
>6r5f Chain D (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KMKSSDFLVSLAFHRTQGLMIMKTVCIEHNEALLEEAKMMNRLRHSRVVK
LLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLSVKGRIILEIIEGMA
YLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMWSKLNNGTLYYMA
PEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYENAIAEQQLIMAIKSG
NRPDVDDITEYCPREIISLMKLCWEANPEARPTFPGIEEKFRPFYLSQLE
Ligand information
Ligand IDJSW
InChIInChI=1S/C18H21F2N5O2/c1-11-22-23-18(27-11)24-6-3-12(4-7-24)17(26)25-16(2-5-21-25)13-8-14(19)10-15(20)9-13/h8-10,12,16,21H,2-7H2,1H3/t16-/m0/s1
InChIKeyKYFXWICBRBBWQQ-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nnc(o1)N2CCC(CC2)C(=O)N3C(CCN3)c4cc(cc(c4)F)F
OpenEye OEToolkits 2.0.7Cc1nnc(o1)N2CCC(CC2)C(=O)N3[C@@H](CCN3)c4cc(cc(c4)F)F
CACTVS 3.385Cc1oc(nn1)N2CCC(CC2)C(=O)N3NCC[CH]3c4cc(F)cc(F)c4
CACTVS 3.385Cc1oc(nn1)N2CCC(CC2)C(=O)N3NCC[C@H]3c4cc(F)cc(F)c4
FormulaC18 H21 F2 N5 O2
Name[(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone;
DHP77
ChEMBL
DrugBank
ZINC
PDB chain6r5f Chain D 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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PDB6r5f Discovery and Lead-Optimization of 4,5-Dihydropyrazoles as Mono-Kinase Selective, Orally Bioavailable and Efficacious Inhibitors of Receptor Interacting Protein 1 (RIP1) Kinase.
Resolution3.25 Å
Binding residue
(original residue number in PDB)		K45 M67 L70 V76 L78 M92 I154 A155 D156 L157 F162
Binding residue
(residue number reindexed from 1)		K23 M40 L43 V49 L51 M65 I127 A128 D129 L130 F135
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D138 K140 E142 N143 D156 T189
Catalytic site (residue number reindexed from 1) D111 K113 E115 N116 D129 T145
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:6r5f, PDBe:6r5f, PDBj:6r5f
PDBsum6r5f
PubMed31013427
UniProtQ13546|RIPK1_HUMAN Receptor-interacting serine/threonine-protein kinase 1 (Gene Name=RIPK1)

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