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Receptor Information

>4iti Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NVIKMKSSDFLESAELDSGGFGKVSLAFHRTQGLMIMKTVYKGPNCIEHN
EALLEEAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAE
MSTPLSVKGRIILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADL
GLASFKMWSKLNNEEHNELGGTLYYMAPEHLNDVNAKPTEKSDVYSFAVV
LWAIFANKEPYEQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEANP
EARPTFPGIEEKFRPFYLSQLE

Ligand ID

1HW

InChI

InChI=1S/C21H18F4N2O4/c1-30-13-5-2-11-3-6-14-19(15(11)9-13)26-27(18(29)10-28)20(14)12-4-7-17(16(22)8-12)31-21(23,24)25/h2,4-5,7-9,14,20,28H,3,6,10H2,1H3/t14-,20-/m1/s1

InChIKey

RPGVJSZQQKMKSB-JLTOFOAXSA-N

SMILES

Software	SMILES
CACTVS 3.370	COc1ccc2CC[C@H]3[C@H](N(N=C3c2c1)C(=O)CO)c4ccc(OC(F)(F)F)c(F)c4
OpenEye OEToolkits 1.7.6	COc1ccc2c(c1)C3=NN(C(C3CC2)c4ccc(c(c4)F)OC(F)(F)F)C(=O)CO
ACDLabs 12.01	FC(F)(F)Oc1ccc(cc1F)C4N(N=C3c2c(ccc(OC)c2)CCC34)C(=O)CO
CACTVS 3.370	COc1ccc2CC[CH]3[CH](N(N=C3c2c1)C(=O)CO)c4ccc(OC(F)(F)F)c(F)c4
OpenEye OEToolkits 1.7.6	COc1ccc2c(c1)C3=NN([C@@H]([C@@H]3CC2)c4ccc(c(c4)F)OC(F)(F)F)C(=O)CO

Formula

C21 H18 F4 N2 O4

Name

1-{(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl}-2-hydroxyethanone

PDB chain

4iti 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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Structure summary

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PDB	4iti Structural Basis of RIP1 Inhibition by Necrostatins.
Resolution	2.86 Å
Binding residue (original residue number in PDB)	A64 M67 V76 L78 L90 M92 H136 I154 A155 D156 L157 S161 F162
Binding residue (residue number reindexed from 1)	A57 M60 V69 L71 L83 M85 H129 I147 A148 D149 L150 S154 F155
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=6.36,IC50=439.5nM

Catalytic site (original residue number in PDB)	D138 K140 E142 N143 D156 T189
Catalytic site (residue number reindexed from 1)	D131 K133 E135 N136 D149 T172
Enzyme Commision number	2.7.11.1: non-specific serine/threonine protein kinase.

	Molecular Function
GO:0004672	protein kinase activity
GO:0005524	ATP binding

	Biological Process
GO:0006468	protein phosphorylation

PDB	RCSB:4iti, PDBe:4iti, PDBj:4iti
PDBsum	4iti
PubMed	23473668
UniProt	Q13546\|RIPK1_HUMAN Receptor-interacting serine/threonine-protein kinase 1 (Gene Name=RIPK1)

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Structure of PDB 4iti Chain A Binding Site BS01