Structure of PDB 8shr Chain A Binding Site BS01

Receptor Information
>8shr Chain A (length=311) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YFSSYGHYGIHEEMLKDKIRTESYRDFIYQNPHIFKDKVVLDVGCGTGIL
SMFAAKAGAKKVLGVDQSEILYQAMDIIRLNKLEDTITLIKGKIEEVHLP
VEKVDVIISEWMGYFLLFESMLDSVLYAKNKYLAKGGSVYPDICTISLVA
VSDVNKHADRIAFWDDVYGFKMSCMKKAVIPEAVVEVLDPKTLISEPCGI
KHIDCHTTSISDLEFSSDFTLKITRTSMCTAIAGYFDIYFEKNCHNRVVF
STGPQSTKTHWKQTVFLLEKPFSVKAGEALKGKVTVHKNKKDPRSLTVTL
TLNNSTQTYGL
Ligand information
Ligand IDHIY
InChIInChI=1S/C19H23N7O4S/c20-16-13-17(23-9-22-16)26(10-24-13)18-15(28)14(27)12(30-18)8-31-7-6-21-19(29)25-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,27-28H,6-8H2,(H2,20,22,23)(H2,21,25,29)/t12-,14-,15-,18-/m1/s1
InChIKeyZVEFVGBDFYZLDZ-SCFUHWHPSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Nc1ncnc2c1ncn2C1OC(CSCCNC(=O)Nc2ccccc2)C(O)C1O
OpenEye OEToolkits 2.0.7c1ccc(cc1)NC(=O)NCCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)NC(=O)NCCSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCNC(=O)Nc4ccccc4)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCNC(=O)Nc4ccccc4)[C@@H](O)[C@H]3O
FormulaC19 H23 N7 O4 S
Name5'-S-[2-(phenylcarbamamido)ethyl]-5'-thioadenosine
ChEMBL
DrugBank
ZINC
PDB chain8shr Chain A 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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PDB8shr Crystal Structure of PRMT3 with Compound YD1-214
Resolution1.92 Å
Binding residue
(original residue number in PDB)		Y224 M233 R239 Y243 G263 C264 I268 L269 D285 Q286 K312 I313 E314 M340 S343
Binding residue
(residue number reindexed from 1)		Y5 M14 R20 Y24 G44 C45 I49 L50 D66 Q67 K93 I94 E95 M121 S124
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:8shr, PDBe:8shr, PDBj:8shr
PDBsum8shr
PubMed
UniProtO60678|ANM3_HUMAN Protein arginine N-methyltransferase 3 (Gene Name=PRMT3)

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