Structure of PDB 3ope Chain B Binding Site BS03

Receptor Information
>3ope Chain B (length=193) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SYKKIRSNVYVDVKPLSCVDDCLNRMIFAECSPNTCPCGEQCCNQRIQRH
EWVQCLERFRAEEKGWGIRTKEPLKAGQFIIEYLGEVVSEQEFRNRMIEQ
YHNHSDHYCLNLDSGMVIDSYRMGNEARFINHSCDPNCEMQKWSVNGVYR
IGLYALKDMPAGTELTYDYNFHSFNVEKQQLCKCGFEKCRGII
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 chain3ope Chain B Residue 8 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3ope Crystal structure of the human histone methyltransferase ASH1L catalytic domain and its implications for the regulatory mechanism
Resolution2.9 Å
Binding residue
(original residue number in PDB)		K2150 G2151 W2152 D2192 H2193 Y2194 R2214 F2215 N2217 H2218 Q2266 L2267 I2279
Binding residue
(residue number reindexed from 1)		K64 G65 W66 D106 H107 Y108 R128 F129 N131 H132 Q180 L181 I193
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) Y2169 Y2255
Catalytic site (residue number reindexed from 1) Y83 Y169
Enzyme Commision number 2.1.1.359: [histone H3]-lysine(36) N-trimethyltransferase.
2.1.1.367: [histone H3]-lysine(9) N-methyltransferase.
Gene Ontology
Molecular Function
GO:0042054 histone methyltransferase activity
Cellular Component
GO:0005634 nucleus

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3ope, PDBe:3ope, PDBj:3ope
PDBsum3ope
PubMed21239497
UniProtQ9NR48|ASH1L_HUMAN Histone-lysine N-methyltransferase ASH1L (Gene Name=ASH1L)

[Back to BioLiP]