Structure of PDB 3n71 Chain A Binding Site BS01

Receptor Information
>3n71 Chain A (length=468) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTIGSMENVEVFTSEGKGRGLKATKEFWAADVIFAERAYSAVVFDSLINF
VCHTCFKRQEKLHRCGQCKFAHYCDRTCQKDAWLNHKNECAAIKKYGKVP
NENIRLAARIMWRVEREGTGLTEGCLVSVDDLQNHVEHFGEEEQKELRVD
VDTFLQYWPPQSQQFSMQYISHIFGVINCNGFTLSDQRGLQAVGVGIFPN
LGLVNHDCWPNCTVIFNNGNHEAVKSMFHTQMRIELRALGKISEGEELTV
SYIDFLHLSEERRRQLKKQYYFDCSCEHCQKGLKDDLFLAAKEDPKPSQE
VVKEMIQFSKDTLEKIDKARSEGLYHEVVKLCRECLEKQEPVFADTNLYV
LRLLSIASEVLSYLQAYEEASHYARRMVDGYMKLYHHNNAQLGMAVMRAG
LTNWHAGHIEVGHGMICKAYAILLVTHGPSHPITKDLEAMRMQTEMELRM
FRQNEFMYHKMREAALNN
Ligand information
Ligand IDSFG
InChIInChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1
InChIKeyLMXOHSDXUQEUSF-YECHIGJVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O)N
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(=O)O)N)N)O)O)N
CACTVS 3.370N[CH](CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.370N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01O=C(O)C(N)CCC(N)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H23 N7 O5
NameSINEFUNGIN;
ADENOSYL-ORNITHINE
ChEMBLCHEMBL1214186
DrugBankDB01910
ZINCZINC000004217451
PDB chain3n71 Chain A Residue 491 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3n71 Crystal Structure of Cardiac-specific Histone Methyltransferase SmyD1 Reveals Unusual Active Site Architecture.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		K17 R19 Q133 H135 G202 L203 N205 H206 Y252 Y270 F272
Binding residue
(residue number reindexed from 1)		K17 R19 Q133 H135 G202 L203 N205 H206 Y252 Y270 F272
Annotation score3
Enzymatic activity
Enzyme Commision number 2.1.1.354: [histone H3]-lysine(4) N-trimethyltransferase.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003714 transcription corepressor activity
GO:0005515 protein binding
GO:0008168 methyltransferase activity
GO:0042800 histone H3K4 methyltransferase activity
GO:0046872 metal ion binding
GO:0140999 histone H3K4 trimethyltransferase activity
Biological Process
GO:0006338 chromatin remodeling
GO:0007507 heart development
GO:0010831 positive regulation of myotube differentiation
GO:0032259 methylation
GO:0035914 skeletal muscle cell differentiation
GO:0045663 positive regulation of myoblast differentiation
GO:0045892 negative regulation of DNA-templated transcription
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3n71, PDBe:3n71, PDBj:3n71
PDBsum3n71
PubMed20943667
UniProtP97443|SMYD1_MOUSE Histone-lysine N-methyltransferase Smyd1 (Gene Name=Smyd1)

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