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Receptor Information

>4iti Chain B (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LNVIKMKSSDFLESAEKVSLAFHRTQGLMIMKTVYKGPNCIEHNEALLEE
AKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPLS
VKGRIILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASFK
MWSKLNNEEHNELGTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFAN
KEPYENAIAEQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEANPEA
RPTFPGIEEKFRPFYLSQLE

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 B 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 N68 V75 V76 L78 L90 M92 H136 D156 S161 F162 W165
Binding residue (residue number reindexed from 1)	A51 M54 N55 V62 V63 L65 L77 M79 H123 D143 S148 F149 W152
Annotation score	1

Catalytic site (original residue number in PDB)	D138 K140 E142 N143 D156 T189
Catalytic site (residue number reindexed from 1)	D125 K127 E129 N130 D143 T165
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 B Binding Site BS01