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Structure of PDB 5jgl Chain B Binding Site BS01

Receptor Information >5jgl Chain B (length=268) Species: 746128 (Aspergillus fumigatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] FVDRYKYTEKLTGLYAQTLVDYSGVANTSQKPLIVLDNACGIGAVSSVLN HTLQDEAKKTWKLTCGDLSEGMLETTKRRLQDEGWVNAETKIVNALDTGL PDGHYTHVFVAFGFQSFPDANAALKECFRILASGGILASSTWQNFNWIPI MKAAIETIPGNLPFPTQKEFIALHNAGWDSESYIQSELEKLGFRDVKVIP VPKETSIPIDEFFEVCMMIIPYLLPKFWTEEQRESHEKDVPMVLRQYLQD TYQVPLEAVALITTGLKP

Ligand information Ligand ID SAM InChI InChI=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 InChIKey MEFKEPWMEQBLKI-FCKMPRQPSA-N SMILES Software SMILES CACTVS 3.341 C[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 1.5.0 C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O CACTVS 3.341 C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 OpenEye OEToolkits 1.5.0 C[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 Formula C15 H22 N6 O5 S Name S-ADENOSYLMETHIONINE ChEMBL CHEMBL1235831 DrugBank ZINC PDB chain 5jgl Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure 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] PDB 5jgl Structural, mechanistic and functional insight into gliotoxinbis-thiomethylation inAspergillus fumigatus. Resolution 2.28 Å Binding residue (original residue number in PDB) T27 A54 C55 G56 D82 L83 V108 N109 A110 A126 F127 F132 Binding residue (residue number reindexed from 1) T12 A39 C40 G41 D67 L68 V93 N94 A95 A111 F112 F117 Annotation score 5 Binding affinity MOAD: Kd=12.48uM

Enzymatic activity Enzyme Commision number 2.1.1.9: thiol S-methyltransferase.

Gene Ontology Molecular Function GO:0008168 methyltransferase activity

	Biological Process
GO:0032259	methylation

	Cellular Component
GO:0005737	cytoplasm

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