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Receptor Information

>5tbj Chain A (length=343) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFK
DKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDR
IVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGN
MFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEY
FRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLV
HGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTL
SGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYT

Ligand ID

LHD

InChI

InChI=1S/C18H25N9O5/c1-31-8-26-5-9(14(19)25-18(26)30)4-21-3-2-10-12(28)13(29)17(32-10)27-7-24-11-15(20)22-6-23-16(11)27/h5-7,10,12-13,17,21,28-29H,2-4,8H2,1H3,(H2,19,25,30)(H2,20,22,23)/p+1/t10-,12-,13-,17-/m1/s1

InChIKey

YHTQXGJBVFZAQM-CNEMSGBDSA-O

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	COCN1C=C(C(=NC1=O)N)C[NH2+]CC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385	COCN1C=C(C[NH2+]CC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(=NC1=O)N
OpenEye OEToolkits 2.0.6	COCN1C=C(C(=NC1=O)N)C[NH2+]CCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385	COCN1C=C(C[NH2+]CC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(=NC1=O)N

Formula

C18 H26 N9 O5

Name

2-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl-[[4-azanyl-1-(methoxymethyl)-2-oxidanylidene-pyrimidin-5-yl]methyl]azanium

ChEMBL

DrugBank

ZINC

PDB chain

5tbj Chain A Residue 501 [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	5tbj Hijacking DNA methyltransferase transition state analogues to produce chemical scaffolds for PRMT inhibitors.
Resolution	2.32 Å
Binding residue (original residue number in PDB)	Y150 Y154 Q159 M163 G193 E215 A216 E258 M260 M269 W416
Binding residue (residue number reindexed from 1)	Y15 Y19 Q24 M28 G58 E80 A81 E123 M125 M134 W281
Annotation score	2
Binding affinity	PDBbind-CN: -logKd/Ki=5.82,IC50=1.5uM

Catalytic site (original residue number in PDB)	D166 E258 E267 H415
Catalytic site (residue number reindexed from 1)	D31 E123 E132 H280
Enzyme Commision number	2.1.1.319: type I protein arginine methyltransferase.

	Molecular Function
GO:0016274	protein-arginine N-methyltransferase activity

	Biological Process
GO:0018216	peptidyl-arginine methylation

PDB	RCSB:5tbj, PDBe:5tbj, PDBj:5tbj
PDBsum	5tbj
PubMed	29685976
UniProt	Q9WVG6\|CARM1_MOUSE Histone-arginine methyltransferase CARM1 (Gene Name=Carm1)

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Structure of PDB 5tbj Chain A Binding Site BS01