Structure of PDB 6hho Chain A Binding Site BS01

Receptor Information
>6hho Chain A (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NVIKMKSSDFLESAELDFGKVSLAFHRTQGLMIMKTVYKGPNCIEHNEAL
LEEAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMST
PLSVKGRIILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLA
SFKMWSKLNNEEHNELGTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAI
FANKEPYENAIAEQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEAN
PEARPTFPGIEEKFRPFYLSQLE
Ligand information
Ligand IDG4W
InChIInChI=1S/C20H20F2N6O/c21-15-7-14(8-16(22)9-15)18-1-4-26-28(18)20(29)13-2-5-27(6-3-13)19-10-17(11-23)24-12-25-19/h7-10,12-13,18,26H,1-6H2/t18-/m0/s1
InChIKeyPZXPEVAQKNYNRX-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1cc(F)cc(c1)[CH]2CCNN2C(=O)C3CCN(CC3)c4cc(ncn4)C#N
OpenEye OEToolkits 2.0.6c1c(cc(cc1F)F)C2CCNN2C(=O)C3CCN(CC3)c4cc(ncn4)C#N
OpenEye OEToolkits 2.0.6c1c(cc(cc1F)F)[C@@H]2CCNN2C(=O)C3CCN(CC3)c4cc(ncn4)C#N
CACTVS 3.385Fc1cc(F)cc(c1)[C@@H]2CCNN2C(=O)C3CCN(CC3)c4cc(ncn4)C#N
FormulaC20 H20 F2 N6 O
Name6-[4-[(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]carbonylpiperidin-1-yl]pyrimidine-4-carbonitrile;
GSK547
ChEMBL
DrugBank
ZINC
PDB chain6hho Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hho RIP1 Kinase Drives Macrophage-Mediated Adaptive Immune Tolerance in Pancreatic Cancer.
Resolution3.49 Å
Binding residue
(original residue number in PDB)		V31 K45 M67 L70 V76 L78 M92 H136 I154 A155 D156 L157 F162
Binding residue
(residue number reindexed from 1)		V21 K35 M57 L60 V66 L68 M82 H126 I144 A145 D146 L147 F152
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D138 K140 E142 N143 D156 T189
Catalytic site (residue number reindexed from 1) D128 K130 E132 N133 D146 T168
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:6hho, PDBe:6hho, PDBj:6hho
PDBsum6hho
PubMed30423296
UniProtQ13546|RIPK1_HUMAN Receptor-interacting serine/threonine-protein kinase 1 (Gene Name=RIPK1)

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