Structure of PDB 8sig Chain A Binding Site BS01

Receptor Information
>8sig Chain A (length=332) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGS
GILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEV
SLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLA
PFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDI
RILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAF
IGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKR
QSYDISIVAQVDQTGSKSSNLLDLKNPFFRYT
Ligand information
Ligand IDGWU
InChIInChI=1S/C23H33N9O4/c24-7-4-9-31(10-8-26-23(35)27-11-15-5-2-1-3-6-15)12-16-18(33)19(34)22(36-16)32-14-30-17-20(25)28-13-29-21(17)32/h1-3,5-6,13-14,16,18-19,22,33-34H,4,7-12,24H2,(H2,25,28,29)(H2,26,27,35)/t16-,18-,19-,22-/m1/s1
InChIKeyXDYSZBVLXUKRDP-WGQQHEPDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)NCCN(CCCN)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385NCCCN(CCNC(=O)NCc1ccccc1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
CACTVS 3.385NCCCN(CCNC(=O)NCc1ccccc1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)NCCN(CCCN)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
ACDLabs 12.01NCCCN(CCNC(=O)NCc1ccccc1)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
FormulaC23 H33 N9 O4
Name5'-{(3-aminopropyl)[2-(benzylcarbamamido)ethyl]amino}-5'-deoxyadenosine
ChEMBL
DrugBank
ZINC
PDB chain8sig Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8sig Crystal Structure of PRMT4 with Compound YD1-288
Resolution1.78 Å
Binding residue
(original residue number in PDB)		Y149 F150 Y153 R168 Y172 G192 I197 L198 E214 A215 K241 E243 E257 M259 M268 S271
Binding residue
(residue number reindexed from 1)		Y4 F5 Y8 R23 Y27 G47 I52 L53 E69 A70 K96 E98 E112 M114 M123 S126
Annotation score2
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:8sig, PDBe:8sig, PDBj:8sig
PDBsum8sig
PubMed
UniProtQ86X55|CARM1_HUMAN Histone-arginine methyltransferase CARM1 (Gene Name=CARM1)

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