Structure of PDB 9c3s Chain B Binding Site BS06

Receptor Information
>9c3s Chain B (length=249) Species: 95486 (Burkholderia cenocepacia) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPSGIELHNRDFLTDAAHLPDASIDLIVADPPYGLGKDYGNDSDKRSGDD
FLAWTREWLELAIPKLKPSGSMYIFCTWQYAPEIFSFLKTQLTMVNEIIW
DRRVPSMGGTTRRFTSVHDNIGFFAVSRAYYFDLDPVRIPYDADTKKARS
RKLFEGSKWLEMGYNPKDVWSVSRLHRQHAERVDHPTQKPLEIIERMVLA
SCPPGGRVLDPFMGSGTTAVACARQGRDFVGYEINESYCAIAHERVNAL
Ligand information
Ligand IDSFG
InChIInChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1
InChIKeyLMXOHSDXUQEUSF-YECHIGJVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O)N
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(=O)O)N)N)O)O)N
CACTVS 3.370N[CH](CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.370N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01O=C(O)C(N)CCC(N)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H23 N7 O5
NameSINEFUNGIN;
ADENOSYL-ORNITHINE
ChEMBLCHEMBL1214186
DrugBankDB01910
ZINCZINC000004217451
PDB chain9c3s Chain B Residue 301 [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]
PDB9c3s Burkholderia cenocepacia epigenetic regulator M.BceJIV simultaneously engages two DNA recognition sequences for methylation.
Resolution2.16 Å
Binding residue
(original residue number in PDB)
D40 D59 Y68 S72 H214 F241 M242 G243 S244 T246 E262 I263
Binding residue
(residue number reindexed from 1)
D11 D30 Y39 S43 H185 F212 M213 G214 S215 T217 E233 I234
Annotation score1
External links