Structure of PDB 4m7t Chain A Binding Site BS03

Receptor Information
>4m7t Chain A (length=246) Species: 1397 (Niallia circulans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDKLFSMIEVEVNSQCNRTCWYCPNSVSKRKETGEMDPALYKTLMEQLSS
LDFAGRISFHFYGEPLLCKNLDLFVGMTTEYIPRARPIIYTNGDFLTEKR
LQTLTELGIQKFIVTQHAGAKHKFRGVYDQLAGADKEKVVYLDHSDLVLS
NRGGILDNIPANMSCMVPSNLAVVTVLGNVLPCFEDFNQKMVMGNIGEQH
ISDIWHNDKFTSFRKMLKEGHRGKSDLCKNCNNVSVQTEEQYDYVL
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 chain4m7t Chain A Residue 503 [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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PDB4m7t X-ray analysis of butirosin biosynthetic enzyme BtrN redefines structural motifs for AdoMet radical chemistry.
Resolution1.56 Å
Binding residue
(original residue number in PDB)		Y22 H60 G63 Y90 T91 N92 T115 H117 L149 S150 R152
Binding residue
(residue number reindexed from 1)		Y22 H60 G63 Y90 T91 N92 T115 H117 L149 S150 R152
Annotation score5
Enzymatic activity
Enzyme Commision number 1.1.99.38: 2-deoxy-scyllo-inosamine dehydrogenase (AdoMet-dependent).
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
Biological Process
GO:0017000 antibiotic biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4m7t, PDBe:4m7t, PDBj:4m7t
PDBsum4m7t
PubMed24048029
UniProtQ8G907|BTRN_NIACI S-adenosyl-L-methionine-dependent 2-deoxy-scyllo-inosamine dehydrogenase (Gene Name=btrN)

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