Structure of PDB 3rc0 Chain A Binding Site BS02

Receptor Information
>3rc0 Chain A (length=420) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDPVACFLSWCRRVGLELSPKVAVSRQGTVAGYGMVARESVQAGELLFVV
PRAALLSQHTCSIGGLLERERVALQSQSGWVPLLLALLHELQAPASRWRP
YFALWPELGRLEHPMFWPEEERRCLLQGTGVPEAVEKDLANIRSEYQSIV
LPFMEAHPDLFSLRVRSLELYHQLVALVMAYSFQEPLEKEPNSPVMVPAA
DILNHLANHNANLEYSANCLRMVATQPIPKGHEIFNTYGQMANWQLIHMY
GFVEPYPDNTDDTADIQMVTVREAALQGTKTEAERHLVYERWDFLCKLEM
VGEEGAFVIGREEVLTEEELTTTLKVLCMPAEEFRELKDQKREEGSLTIT
NIPKLKASWRQLLQNSVLLTLQTYATDLKTDQGLLSNKEVYAKLSWREQQ
ALQVRYGQKMILHQLLELTS
Ligand information
Ligand IDSAM
InChIInChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
InChIKeyMEFKEPWMEQBLKI-FCKMPRQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 10.04[O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H22 N6 O5 S
NameS-ADENOSYLMETHIONINE
ChEMBLCHEMBL1235831
DrugBank
ZINC
PDB chain3rc0 Chain A Residue 484 [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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PDB3rc0 Structural basis of SETD6-mediated regulation of the NF-kB network via methyl-lysine signaling.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		A73 G74 Y75 A222 Y223 D248 I249 N251 H252 Y285 Y297 F299
Binding residue
(residue number reindexed from 1)		A31 G32 Y33 A180 Y181 D201 I202 N204 H205 Y238 Y250 F252
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.-
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008168 methyltransferase activity
GO:0016279 protein-lysine N-methyltransferase activity
GO:0051059 NF-kappaB binding
GO:1904047 S-adenosyl-L-methionine binding
Biological Process
GO:0018022 peptidyl-lysine methylation
GO:0018026 peptidyl-lysine monomethylation
GO:0019827 stem cell population maintenance
GO:0032088 negative regulation of NF-kappaB transcription factor activity
GO:0032259 methylation
GO:0048863 stem cell differentiation
GO:0050727 regulation of inflammatory response
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3rc0, PDBe:3rc0, PDBj:3rc0
PDBsum3rc0
PubMed21515635
UniProtQ8TBK2|SETD6_HUMAN N-lysine methyltransferase SETD6 (Gene Name=SETD6)

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