Structure of PDB 6b3a Chain A Binding Site BS01

Receptor Information
>6b3a Chain A (length=631) Species: 207920 (Moorena bouillonii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLYFQSNALDKINRYAHGFVAVPVICACSEAGVFELLSQKKSLKLEEIVE
HLAANSGHLMVAMRLLESLSFLYRSQAEEYILTEQSQQHQIIPKALMSLY
KYPFELYLKGEVETGISNWINCSSRRWDTENSLLSDLLDGVLLIPLLLEL
KKQNLLDESKKIFNTLTNSLKQELSTLFINLGWAELYLTDIGRFMRDRSL
NLGTTASYAPMLLQMKELLFGNPQRVFQRNKTEKERHVNRTLNVVASGFQ
HEKFFADTDKIIISIFNQQPIEEQPIYIVDMGCGDGTLLKRIYKIIKQFS
ARGKVLTEYPIIMVGVDYNQEALDVTDKNLVDIPHLVIPGDIGAPEKLLE
QLKAQGIEPEKVLHIRSFLDHDRPFIAPKNTEIAQARSQLDYQVVDVDRE
GKLIPPHIAVQSLVEHLERWSSIITRHGLLLLEVHSLTPAVVKKYIDESE
SLHFDAYHAFSMQHLVEADVFLMAAAEVGLFSRKEAFRKYPKTLPLTRIT
VNHFEKRKYQIRYATVNDIPNLLKCATFNPPVNEPFFQVLLKQTPTAHLL
LEYQGELVAAIFTETKNSNEVLGIREFLVRTSVENWQVLAKDLLEFVEQW
GVVKPGIKEIEGLLKYHEAISNFQKSKWYQS
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 chain6b3a Chain A Residue 701 [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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PDB6b3a A Mononuclear Iron-Dependent Methyltransferase Catalyzes Initial Steps in Assembly of the Apratoxin A Polyketide Starter Unit.
Resolution1.784 Å
Binding residue
(original residue number in PDB)		G280 D315 Y316 D339 I340 S365 L367
Binding residue
(residue number reindexed from 1)		G282 D317 Y318 D341 I342 S367 L369
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links