Structure of PDB 8sio Chain B Binding Site BS01

Receptor Information
>8sio Chain B (length=301) 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
L
Ligand information
Ligand IDGXF
InChIInChI=1S/C26H29ClN8O3S/c27-17-7-5-15(6-8-17)16-3-1-4-18(11-16)34-26(29)30-9-2-10-39-12-19-21(36)22(37)25(38-19)35-14-33-20-23(28)31-13-32-24(20)35/h1,3-8,11,13-14,19,21-22,25,36-37H,2,9-10,12H2,(H2,28,31,32)(H3,29,30,34)/t19-,21-,22-,25-/m1/s1
InChIKeyCEYIEWVKCKYWPH-PTGPVQHPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)NC(=N)NCCCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)c5ccc(cc5)Cl
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCCNC(=N)Nc4cccc(c4)c5ccc(Cl)cc5)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7[H]/N=C(\NCCCSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)/Nc4cccc(c4)c5ccc(cc5)Cl
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCNC(=N)Nc4cccc(c4)c5ccc(Cl)cc5)[C@@H](O)[C@H]3O
ACDLabs 12.01Clc1ccc(cc1)c1cc(ccc1)NC(=N)NCCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
FormulaC26 H29 Cl N8 O3 S
Name5'-S-{3-[N'-(4'-chloro[1,1'-biphenyl]-3-yl)carbamimidamido]propyl}-5'-thioadenosine
ChEMBL
DrugBank
ZINC
PDB chain8sio Chain B Residue 601 [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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PDB8sio Crystal structure of PRMT3 with YD1-66
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I229 H230 E232 M233 G263 D285 Q286 K312 I313 E314 E329 M331 Y333 M340 S343 H479
Binding residue
(residue number reindexed from 1)		I5 H6 E8 M9 G39 D61 Q62 K88 I89 E90 E105 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

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Molecular Function
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Biological Process
External links
PDB RCSB:8sio, PDBe:8sio, PDBj:8sio
PDBsum8sio
PubMed
UniProtO60678|ANM3_HUMAN Protein arginine N-methyltransferase 3 (Gene Name=PRMT3)

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