Structure of PDB 5wgg Chain A Binding Site BS05

Receptor Information
>5wgg Chain A (length=440) Species: 203119 (Acetivibrio thermocellus ATCC 27405) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAMIHKFSMMGTNIVVDVNSGAVHVVDDISFDILDYYKNFTAGEIKNKLA
HKYNADEIDEALREIESLEAEGLLFSEDPYKEYVSSMDRKSVVKALCLHI
SHDCNLRCKYCFASRNMMSLEVGKKAIDFLISESGNRKNLEIDFFGGEPM
MNFDVVKGIIEYARQKEKEHNKNFRFTLTTNGLLLNDENIKYINENMQNI
VLSIDGRKEVNDRMRIRIDGSGCYDDILPKFKYVAESRNQDNYYVRGTFT
RENMDFSNDVLHLADEGFRQISVEPVVAAKDSGYDLREEDLPRLFEEYEK
LAYEYVKRRKEGNWFNFFHFMIDLTQIVKRLTGCGSGHEYLAVTPEGDIY
PCHQFVGNEKFKMGNVKEGVLNRDIQNYFKNSNVYTKKECDSCWAKFYCS
GGCAANSYNFHKDINTVYKVGCELEKKRVECALWIKAQEM
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 chain5wgg Chain A Residue 504 [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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PDB5wgg Structural Insights into Thioether Bond Formation in the Biosynthesis of Sactipeptides.
Resolution2.036 Å
Binding residue
(original residue number in PDB)		Y110 C111 F152 G154 E155 T186 T187 N188 S210 R222 R253 T255 V283 V284
Binding residue
(residue number reindexed from 1)		Y110 C111 F145 G147 E148 T179 T180 N181 S203 R215 R246 T248 V276 V277
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:5wgg, PDBe:5wgg, PDBj:5wgg
PDBsum5wgg
PubMed28704043
UniProtA3DDW1

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