Structure of PDB 2r3a Chain A Binding Site BS05

Receptor Information
>2r3a Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEYIVKKAKQRIALQRWQDELNRRKNHKGMIFVENTVDLEGPPSDFYYIN
EYKPAPGISLVTFGCSCTDCFFQKCCPAEAGVLLAYNKNQQIKIPPGTPI
YECNSRCQCGPDCPNRIVQKGTQYSLCIFRTSNGRGWGVKTLVKIKRMSF
VMEYVGEVITSEEAERRGQFYDNKGITYLFDLDYESDEFTVDAARYGNVS
HFVNHSCDPNLQVFNVFIDNLDTRLPRIALFSTRTINAGEELTFDYQMKG
SGRVRTVCKCGAVTCRGYLN
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 chain2r3a Chain A Residue 304 [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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PDB2r3a Structural biology of human H3K9 methyltransferases
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R150 G151 W152 K189 T192 Y193 H216 F217 N219 H220 Y261 C287 K288 L298
Binding residue
(residue number reindexed from 1)		R135 G136 W137 K174 T177 Y178 H201 F202 N204 H205 Y246 C258 K259 L269
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) Y169 Y261
Catalytic site (residue number reindexed from 1) Y154 Y246
Enzyme Commision number 2.1.1.355: [histone H3]-lysine(9) N-trimethyltransferase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0042054 histone methyltransferase activity
GO:0046974 histone H3K9 methyltransferase activity
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Cellular Component
External links
PDB RCSB:2r3a, PDBe:2r3a, PDBj:2r3a
PDBsum2r3a
PubMed20084102
UniProtQ9H5I1|SUV92_HUMAN Histone-lysine N-methyltransferase SUV39H2 (Gene Name=SUV39H2)

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