Structure of PDB 1peg Chain B Binding Site BS03

Receptor Information
>1peg Chain B (length=256) Species: 5141 (Neurospora crassa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPISIVNREDDAFLNPNFRFIDHSIIGKNVPVADQSFRVGCSCASDEECM
YSTCQCLDEMAPKRFAYYSQGAKKGLLRDRVLQSQEPIYECHQGCACSKD
CPNRVVERGRTVPLQIFRTKDRGWGVKCPVNIKRGQFVDRYLGEIITSEE
ADRRRAESTIARRKDVYLFALDKFSDPDSLLEVDGEYMSGPTRFINHSCD
PNMAIFARVGDHADKHIHDLALFAIKDIPKGTELTFDYVNGTKCLCGTAK
CRGYLW
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 chain1peg Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1peg Structural basis for the product specificity of histone lysine methyltransferases
Resolution2.59 Å
Binding residue
(original residue number in PDB)		W161 V203 Y204 N241 H242 C306 L317
Binding residue
(residue number reindexed from 1)		W124 V166 Y167 N196 H197 C244 L255
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) Y178 Y283
Catalytic site (residue number reindexed from 1) Y141 Y238
Enzyme Commision number 2.1.1.355: [histone H3]-lysine(9) N-trimethyltransferase.
Gene Ontology
Molecular Function
GO:0003690 double-stranded DNA binding
GO:0005515 protein binding
GO:0008168 methyltransferase activity
GO:0008270 zinc ion binding
GO:0042054 histone methyltransferase activity
GO:0046872 metal ion binding
GO:0046974 histone H3K9 methyltransferase activity
GO:0140949 histone H3K9 trimethyltransferase activity
Biological Process
GO:0006338 chromatin remodeling
GO:0032259 methylation
Cellular Component
GO:0005634 nucleus
GO:0005694 chromosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1peg, PDBe:1peg, PDBj:1peg
PDBsum1peg
PubMed12887903
UniProtQ8X225|DIM5_NEUCR Histone-lysine N-methyltransferase, H3 lysine-9 specific dim-5 (Gene Name=dim-5)

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