Structure of PDB 2fb2 Chain A Binding Site BS01

Receptor Information
>2fb2 Chain A (length=327) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQIKDKLGRPIRDLALSVTDRCNFRCDYCMPKEVFGDDFVFLPKNELLTF
DEMARIAKVYAELGVKKIRITGGEPLMRRDLDVLIAKLNQIDGIEDIGLT
TNGLLLKKHGQKLYDAGLRRINVSLDAIDDTLFQSINNRNIKATTILEQI
DYATSIGLNVKVNVVIQKGINDDQIIPMLEYFKDKHIEIRFIEFMDVGND
NGWDFSKVVTKDEMLTMIEQHFEIDPVEPKYFGEVAKYYRHKDNGVQFGL
ITSVSQSFCSTCTAAALSSDGKFYGCLFATVDGFNVKAFIRSGVTDEELK
EQFKALWQIRDDRYSDERTAQTVANRQ
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 chain2fb2 Chain A Residue 501 [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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PDB2fb2 Binding of 5'-GTP to the C-terminal FeS cluster of the radical S-adenosylmethionine enzyme MoaA provides insights into its mechanism
Resolution2.25 Å
Binding residue
(original residue number in PDB)		Y30 T73 G75 E76 T102 T103 S126 V167 M197
Binding residue
(residue number reindexed from 1)		Y28 T71 G73 E74 T100 T101 S124 V165 M195
Annotation score5
Enzymatic activity
Enzyme Commision number 4.1.99.22: GTP 3',8-cyclase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005525 GTP binding
GO:0016829 lyase activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
GO:0061798 GTP 3',8'-cyclase activity
GO:0061799 cyclic pyranopterin monophosphate synthase activity
GO:1904047 S-adenosyl-L-methionine binding
Biological Process
GO:0006777 Mo-molybdopterin cofactor biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2fb2, PDBe:2fb2, PDBj:2fb2
PDBsum2fb2
PubMed16632608
UniProtP69848|MOAA_STAA8 GTP 3',8-cyclase (Gene Name=moaA)

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