Structure of PDB 5why Chain B Binding Site BS04

Receptor Information
>5why Chain B (length=421) Species: 203119 (Acetivibrio thermocellus ATCC 27405) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAMIHKFSMMGTNIVVDVNSGAVHVVDDISFDILDYYKNFTAGEIKNKLA
HKYNADEIDEALREIESLEAEGLLFSEDPKSVVKALCLHISHDCNLRCKY
CFASRNMMSLEVGKKAIDFLISESGNRKNLEIDFFGGEPMMNFDVVKGII
EYARQKEKEHNKNFRFTLTTNGLLLNDENIKYINENMQNIVLSIDGRKEV
NDRMRIRIDGSGCYDDILPKFKYVAESRNQDNYYVRGTFTRENMDFSNDV
LHLADEGFRQISVEPVVAAKDSGYDLREEDLPRLFEEYEKLAYEYVKRRK
EGNWFNFFHFMIDLTGCGSGHEYLAVTPEGDIYPCHQFVGNEKFKMGNVK
EGVLNRDIQNYFKNSNVYTKKECDSCWAKFYCSGGCAANSYNFHKDINTV
YKVGCELEKKRVECALWIKAQ
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 chain5why Chain B 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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PDB5why Structural Insights into Thioether Bond Formation in the Biosynthesis of Sactipeptides.
Resolution2.692 Å
Binding residue
(original residue number in PDB)		Y110 F152 G154 E155 T186 T187 N188 S210 R222 R253 T255 V283 V284
Binding residue
(residue number reindexed from 1)		Y100 F135 G137 E138 T169 T170 N171 S193 R205 R236 T238 V266 V267
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:5why, PDBe:5why, PDBj:5why
PDBsum5why
PubMed28704043
UniProtA3DDW1

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