Structure of PDB 4fsx Chain B Binding Site BS01

Receptor Information
>4fsx Chain B (length=675) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HEPEFIGSPVAADEARSNWPKRYGRLKARCHYRSAKVDNVVYCLGDDVYV
KAGENEADYIGRITEFFEGTDQCHYFTCRWFFRAEDTVINSLVSISVDGH
KHDPRRVFLSEEKNDNVLDCIISKVKIVHVDPNMDPKAKAQLIESCDLYY
DMSYSVAYSTFANITRTATLLDLYSGCGGMSTGLCLGAALSGLKLETRWA
VDFNSFACQSLKYNHPQTEVRNEKADEFLALLKEWAVLCKKYDEFVVEKL
VGICYGGSDRENGIYFKVQWEGYGPEEDTWEPIDNLSDCPQKIREFVQEG
HKRKILPLPGDVDVICGGPPCQGKDEKNKQMVTFMDIVAYLKPKYVLMEN
VVDILKFADGYLGKYALSCLVAMKYQARLGMMVAGCYGLPQFRMRVFLWG
ALSSMVLPKYPLPTYDVVVRGGAPNAFSQCMVAYDETQKPSLKKALLLGD
AISDLPKVQNHQPNDVMEYGGSPKTEFQRYIRLSRKDMLDWSFGEGAGPD
EGKLLDHQPLRLNNDDYERVQQIPVKKGANFRDLKGVRVGANNIVEWDPE
IERVKLSSGKPLVPDYAMSFIKGKSLKPFGRLWWDETVPTVVTRAEPHNQ
VIIHPTQARVLTIRENARLQGFPDYYRLFGPIKEKYIQVGNAVAVPVARA
LGYCLGQAYLGESEGSDPLYQLPPS
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 chain4fsx Chain B Residue 1000 [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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PDB4fsx Dual Binding of Chromomethylase Domains to H3K9me2-Containing Nucleosomes Directs DNA Methylation in Plants.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		Y347 S348 G349 G352 M353 D375 F376 N377 K397 A398 N851 A852
Binding residue
(residue number reindexed from 1)		Y174 S175 G176 G179 M180 D202 F203 N204 K224 A225 N641 A642
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) C517 E559 R603 R605
Catalytic site (residue number reindexed from 1) C321 E349 R393 R395
Enzyme Commision number 2.1.1.37: DNA (cytosine-5-)-methyltransferase.
Gene Ontology
Molecular Function
GO:0003682 chromatin binding
GO:0008168 methyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:4fsx, PDBe:4fsx, PDBj:4fsx
PDBsum4fsx
PubMed23021223
UniProtQ9AXT8|CMT1_MAIZE DNA (cytosine-5)-methyltransferase 1 (Gene Name=MET2A)

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