Structure of PDB 7w28 Chain A Binding Site BS02

Receptor Information
>7w28 Chain A (length=478) 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
EKEILEKAVKSAAVNREYYRQQMEEKAP
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain7w28 Chain A 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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PDB7w28 Histidine methyltransferase SETD3 methylates structurally diverse histidine mimics in actin.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		R74 E103 F105 R253 D274 M275 N277 H278 Y312 S324 F326
Binding residue
(residue number reindexed from 1)		R55 E84 F86 R234 D255 M256 N258 H259 Y293 S305 F307
Annotation score5
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
View graph for
Biological Process
External links
PDB RCSB:7w28, PDBe:7w28, PDBj:7w28
PDBsum7w28
PubMed35481649
UniProtQ86TU7|SETD3_HUMAN Actin-histidine N-methyltransferase (Gene Name=SETD3)

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