Structure of PDB 7ppy Chain C Binding Site BS01

Receptor Information
>7ppy Chain C (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 information
Ligand ID7ZH
InChIInChI=1S/C28H34N10O7/c1-44-26(42)15-8-14-4-5-16(10-17(14)18(39)9-15)37-28(43)32-7-3-2-6-31-27(30)33-11-19-21(40)22(41)25(45-19)38-13-36-20-23(29)34-12-35-24(20)38/h4-5,8-10,12-13,19,21-22,25,39-41H,2-3,6-7,11H2,1H3,(H2,29,34,35)(H3,30,31,33)(H2,32,37,43)/t19-,21-,22-,25-/m1/s1
InChIKeyAUWUXQSTBMRGEC-PTGPVQHPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(/NCCCCNC(=O)Nc1ccc2cc(cc(c2c1)O)C(=O)OC)\NC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
CACTVS 3.385COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)ccc2c1
CACTVS 3.385COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)ccc2c1
OpenEye OEToolkits 2.0.7COC(=O)c1cc2ccc(cc2c(c1)O)NC(=O)NCCCCNC(=N)NCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
FormulaC28 H34 N10 O7
Namemethyl 6-[4-[[~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate
ChEMBLCHEMBL5170047
DrugBank
ZINC
PDB chain7ppy Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ppy Turning Nonselective Inhibitors of Type I Protein Arginine Methyltransferases into Potent and Selective Inhibitors of Protein Arginine Methyltransferase 4 through a Deconstruction-Reconstruction and Fragment-Growing Approach.
Resolution2.42 Å
Binding residue
(original residue number in PDB)		Y150 F151 Y154 M163 G193 E215 A216 K242 E258 Y262 E267 M269 S272 H415 P473 F475
Binding residue
(residue number reindexed from 1)		Y15 F16 Y19 M28 G58 E80 A81 K107 E123 Y127 E132 M134 S137 H280 P338 F340
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.319: type I protein arginine methyltransferase.
Gene Ontology
Molecular Function
GO:0016274 protein-arginine N-methyltransferase activity
Biological Process
GO:0018216 peptidyl-arginine methylation

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Molecular Function
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Biological Process
External links
PDB RCSB:7ppy, PDBe:7ppy, PDBj:7ppy
PDBsum7ppy
PubMed35482954
UniProtQ9WVG6|CARM1_MOUSE Histone-arginine methyltransferase CARM1 (Gene Name=Carm1)

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