Structure of PDB 5why Chain A Binding Site BS04

Receptor Information
>5why Chain A (length=418) Species: 203119 (Acetivibrio thermocellus ATCC 27405) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAMIHKFSMMGTNIVVDVNSGAVHVVDDISFDILDYYKNFTAGEIKNKLA
HKYNADEIDEALREIESLEAEGLLFSESVVKALCLHISHDCNLRCKYCFA
STQRNMMSLEVGKKAIDFLISESGNRKNLEIDFFGGEPMMNFDVVKGIIE
YARQKEKEHNKNFRFTLTTNGLLLNDENIKYINENMQNIVLSIDGRKEVN
DRMRIRIDGSGCYDDILPKFKYVAESRNQDNYYVRGTFTRENMDFSNDVL
HLADEGFRQISVEPVVAAKDSGYDLREEDLPRLFEEYEKLAYEYVKRRKE
GNWFNFFHFMITGCGSGHEYLAVTPEGDIYPCHQFVGNEKFKMGNVKEGV
LNRDIQNYFKNSNVYTKKECDSCWAKFYCSGGCAANSYNFHKDINTVYKV
GCELEKKRVECALWIKAQ
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 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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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 V283 V284
Binding residue
(residue number reindexed from 1)		Y97 F134 G136 E137 T168 T169 N170 S192 R204 R235 V265 V266
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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