Structure of PDB 3bo5 Chain A Binding Site BS05

Receptor Information
>3bo5 Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TEQLDVACGQENLPVGAWPPGAAPAPFQYTPDHVVGPGADIDPTQITFPG
CICVKTPCLPGTCSCLRHGENYDDNSCLRDKYAEPVFECNVLCRCSDHCR
NRVVQKGLQFHFQVFKTHKKGWGLRTLEFIPKGRFVCEYAGEVLGFSEVQ
RRIHLQTKSDSNYIIAIREHVMETFVDPTYIGNIGRFLNHSCEPNLLMIP
VRIDSMVPKLALFAAKDIVPEEELSYDYSGRYLNLTVSASKERLDHGKLR
KPCYCGAKSCTAFLPFDSS
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 chain3bo5 Chain A Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bo5 The Crystal Structure of Methyltransferase Domain of Human Histone-lysine N-methyltransferase SETMAR in Complex With AdoHcy.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		K135 W137 N177 Y178 R206 N209 H210 Y248 R263 C273 Y274 L284
Binding residue
(residue number reindexed from 1)		K120 W122 N162 Y163 R186 N189 H190 Y228 R243 C253 Y254 L264
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) Y154 Y248
Catalytic site (residue number reindexed from 1) Y139 Y228
Enzyme Commision number 2.1.1.357: [histone H3]-lysine(36) N-dimethyltransferase.
3.1.-.-
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0042054 histone methyltransferase activity
Cellular Component
GO:0005634 nucleus

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3bo5, PDBe:3bo5, PDBj:3bo5
PDBsum3bo5
PubMed
UniProtQ53H47|SETMR_HUMAN Histone-lysine N-methyltransferase SETMAR (Gene Name=SETMAR)

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