Structure of PDB 6jat Chain C Binding Site BS02

Receptor Information
>6jat Chain C (length=472) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPKEILNLTSELLQKCSSPAPGPGKEWEEYVQIRTLVEKIRKKQKGLSVT
FDGKREDYFPDLMKWASENGASVEGFEMVNFKEEGFGLRATRDIKAEELF
LWVPRKLLMTVESAKNSVLGPLYSQDRILQAMGNIALAFHLLCERASPNS
FWQPYIQTLPSEYDTPLYFEEDEVRYLQSTQAIHDVFSQYKNTARQYAYF
YKVIQTHPHANKLPLKDSFTYEDYRWAVSSVMTRQNQIPTEDGSRVTLAL
IPLWDMCNHTNGLITTGYNLEDDRCECVALQDFRAGEQIYIFYGTRSNAE
FVIHSGFFFDNNSHDRVKIKLGVSKSDRLYAMKAEVLARAGIPTSSVFAL
HFTEPPISAQLLAFLRVFCMTEEELKEHLLGDSAIDRIFTLGNSEFPVSW
DNEVKLWTFLEDRASLLLKTYKTTIEEDKSVLKNHDLSVRAKMAIKLRLG
EKEILEKAVKSAAVNREYYRQQ
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 chain6jat Chain C 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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PDB6jat Crystal structure of SETD3 bound to Actin peptide and SFG
Resolution2.713 Å
Binding residue
(original residue number in PDB)		R74 E103 F105 R253 D274 M275 N277 H278 Y312 S324 F326 F328
Binding residue
(residue number reindexed from 1)		R55 E84 F86 R234 D255 M256 N258 H259 Y293 S305 F307 F309
Annotation score3
Enzymatic activity
Enzyme Commision number 2.1.1.85: protein-histidine N-methyltransferase.
Gene Ontology
Molecular Function
GO:0018064 protein-L-histidine N-tele-methyltransferase activity
Biological Process
GO:0030047 actin modification

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6jat, PDBe:6jat, PDBj:6jat
PDBsum6jat
PubMed
UniProtQ86TU7|SETD3_HUMAN Actin-histidine N-methyltransferase (Gene Name=SETD3)

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