Structure of PDB 4ft4 Chain B Binding Site BS02

Receptor Information
>4ft4 Chain B (length=693) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HEPEFIGSPVAADEARSNWPKRYGELKARCHYRSAKVDNVVYCLGDDVYV
KAGENEADYIGRITEFFEGTDQCHYFTCRWFFRAEDTVINSLVSISVDGH
KHDPRRVFLSEEKNDNVLDCIISKVKIVHVDPNMDPKAKAQLIESCDLYY
DMSYSVAYSTFANITRTATLLDLYSGCGGMSTGLCLGAALSGLKLETRWA
VDFNSFACQSLKYNHPQTEVRNEKADEFLALLKEWAVLCKKYVEFVVEKL
VGICYGGSDRENGIYFKVQWEGYGPEEDTWEPIDNLSDCPQKIREFVQEG
HKRKILPLPGDVDVICGGPPCQGISGFNRYRNRDEPLKDEKNKQMVTFMD
IVAYLKPKYVLMENVVDILKFADGYLGKYALSCLVAMKYQARLGMMVAGC
YGLPQFRMRVFLWGALSSMVLPKYPLPTYDVVVRGGAPNAFSQCMVAYDE
TQKPSLKKALLLGDAISDLPKVQNHQPNDVMEYGGSPKTEFQRYIRLSRK
DMLDWSFGEGAGPDEGKLLDHQPLRLNNDDYERVQQIPVKKGANFRDLKG
VRVGANNIVEWDPEIERVKLSSGKPLVPDYAMSFIKGKSLKPFGRLWWDE
TVPTVVTRAEPHNQVIIHPTQARVLTIRENARLQGFPDYYRLFGPIKEKY
IQVGNAVAVPVARALGYCLGQAYLGESEGSDPLYQLPPSFTSV
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 chain4ft4 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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PDB4ft4 Dual Binding of Chromomethylase Domains to H3K9me2-Containing Nucleosomes Directs DNA Methylation in Plants.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y347 S348 G349 G352 D375 F376 A398 N851 A852 V853
Binding residue
(residue number reindexed from 1)		Y174 S175 G176 G179 D202 F203 A225 N655 A656 V657
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) C517 E559 R603 R605
Catalytic site (residue number reindexed from 1) C321 E363 R407 R409
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:4ft4, PDBe:4ft4, PDBj:4ft4
PDBsum4ft4
PubMed23021223
UniProtQ9AXT8|CMT1_MAIZE DNA (cytosine-5)-methyltransferase 1 (Gene Name=MET2A)

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