Structure of PDB 6icv Chain A Binding Site BS02

Receptor Information
>6icv Chain A (length=480) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPKEILNLTSELLQKCSSPAPGKEWEEYVQIRTLVEKIRKKQKGLSVTFD
GKREDYFPDLMKWASENGASVEGFEMVNFKEEGFGLRATRDIKAEELFLW
VPRKLLMTVESAKNSVLGPLYSQDRILQAMGNIALAFHLLCERASPNSFW
QPYIQTLPSEYDTPLYFEEDEVRYLQSTQAIHDVFSQYKNTARQYAYFYK
VIQTHPHANKLPLKDSFTYEDYRWAVSSVMTRQNQIPTEDGSRVTLALIP
LWDMCNHTNGLITTGYNLEDDRCECVALQDFRAGEQIYIFYGTRSNAEFV
IHSGFFFDNNSHDRVKIKLGVSKSDRLYAMKAEVLARAGIPTSSVFALHF
TEPPISAQLLAFLRVFCMTEEELKEHLLGDSAIDRIFTLGNSEFPVSWDN
EVKLWTFLEDRASLLLKTYKTTIEEDKSVLKNHDLSVRAKMAIKLRLGEK
EILEKAVKSAAVNREYYRQQMEEKAPLPKY
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 chain6icv 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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PDB6icv Structural insights into SETD3-mediated histidine methylation on beta-actin.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		R75 E104 F106 T253 R254 D275 M276 N278 H279 Y313 S325 F327
Binding residue
(residue number reindexed from 1)		R53 E82 F84 T231 R232 D253 M254 N256 H257 Y291 S303 F305
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:6icv, PDBe:6icv, PDBj:6icv
PDBsum6icv
PubMed30785395
UniProtQ86TU7|SETD3_HUMAN Actin-histidine N-methyltransferase (Gene Name=SETD3)

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