Structure of PDB 8shb Chain A Binding Site BS01

Receptor Information
>8shb Chain A (length=302) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHYGIHEEMLKDKIRTESYRDFIYQNPHIFKDKVVLDVGCGTGILSMFAA
KAGAKKVLGVDQSEILYQAMDIIRLNKLEDTITLIKGKIEEVHLPVEKVD
VIISEWMGYFLLFESMLDSVLYAKNKYLAKGGSVYPDICTISLVAVSDVN
KHADRIAFWDDVYGFKMSCMKKAVIPEAVVEVLDPKTLISEPCGIKHIDC
HTTSISDLEFSSDFTLKITRTSMCTAIAGYFDIYFEKNCHNRVVFSTGPQ
STKTHWKQTVFLLEKPFSVKAGEALKGKVTVHKNSLTVTLTLNNSTQTYG
LQ
Ligand information
Ligand IDGV3
InChIInChI=1S/C20H26N8O3S/c21-17-14-18(25-10-24-17)28(11-26-14)19-16(30)15(29)13(31-19)9-32-8-4-7-23-20(22)27-12-5-2-1-3-6-12/h1-3,5-6,10-11,13,15-16,19,29-30H,4,7-9H2,(H2,21,24,25)(H3,22,23,27)/t13-,15-,16-,19-/m1/s1
InChIKeyPAOYFGCZLHEXFB-NVQRDWNXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)NC(=N)NCCCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCCNC(=N)Nc4ccccc4)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCNC(=N)Nc4ccccc4)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7[H]/N=C(\NCCCSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)/Nc4ccccc4
ACDLabs 12.01N=C(Nc1ccccc1)NCCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
FormulaC20 H26 N8 O3 S
Name5'-S-[3-(N'-phenylcarbamimidamido)propyl]-5'-thioadenosine
ChEMBL
DrugBank
ZINC
PDB chain8shb Chain A Residue 1000 [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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PDB8shb Crystal Structure of PRMT3 with Compound YD1-208
Resolution2.09 Å
Binding residue
(original residue number in PDB)		I229 H230 M233 G263 D285 Q286 K312 I313 E314 E329 W330 M331 Y333 M340 S343 H479
Binding residue
(residue number reindexed from 1)		I5 H6 M9 G39 D61 Q62 K88 I89 E90 E105 W106 M107 Y109 M116 S119 H255
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
View graph for
Biological Process
External links
PDB RCSB:8shb, PDBe:8shb, PDBj:8shb
PDBsum8shb
PubMed
UniProtO60678|ANM3_HUMAN Protein arginine N-methyltransferase 3 (Gene Name=PRMT3)

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