Structure of PDB 4itj Chain A Binding Site BS01

Receptor Information
>4itj Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NVIKMKSSDFLEFGKVSLAFHRTQGLMIMKTVYKGPNCIEHNEALLEEAK
MMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLSVK
GRIILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFKMW
SKLNGTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFANKEPYENAIA
EQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEANPEARPTFPGIEE
KFRPFYLSQLE
Ligand information
Ligand ID1HX
InChIInChI=1S/C15H13ClFN3O/c1-9(14-11(16)4-3-5-12(14)17)19-15(21)13-7-6-10(8-18)20(13)2/h3-7,9H,1-2H3,(H,19,21)/t9-/m0/s1
InChIKeyOVRPUVGBRNDNAS-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[C@H](NC(=O)c1ccc(C#N)n1C)c2c(F)cccc2Cl
OpenEye OEToolkits 1.7.6C[C@@H](c1c(cccc1Cl)F)NC(=O)c2ccc(n2C)C#N
ACDLabs 12.01O=C(c1ccc(C#N)n1C)NC(c2c(F)cccc2Cl)C
OpenEye OEToolkits 1.7.6CC(c1c(cccc1Cl)F)NC(=O)c2ccc(n2C)C#N
CACTVS 3.370C[CH](NC(=O)c1ccc(C#N)n1C)c2c(F)cccc2Cl
FormulaC15 H13 Cl F N3 O
NameN-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methyl-1H-pyrrole-2-carboxamide
ChEMBLCHEMBL259796
DrugBank
ZINCZINC000029047963
PDB chain4itj 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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PDB4itj Structural Basis of RIP1 Inhibition by Necrostatins.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		M67 L70 V76 L78 M92 I154 A155 D156 S161 F162
Binding residue
(residue number reindexed from 1)		M52 L55 V61 L63 M77 I139 A140 D141 S146 F147
Annotation score1
Binding affinityMOAD: ic50=0.3772uM
PDBbind-CN: -logKd/Ki=6.42,IC50=377.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D138 K140 E142 N143 D156 T189
Catalytic site (residue number reindexed from 1) D123 K125 E127 N128 D141 T156
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:4itj, PDBe:4itj, PDBj:4itj
PDBsum4itj
PubMed23473668
UniProtQ13546|RIPK1_HUMAN Receptor-interacting serine/threonine-protein kinase 1 (Gene Name=RIPK1)

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