Structure of PDB 3cb8 Chain A Binding Site BS02

Receptor Information
>3cb8 Chain A (length=244) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VIGRIHSFESCGTVDGPGIRFITFFQGCLMRCLYCHNRDTWDTHGGKEVT
VEDLMKEVVTYRHFMNASGGGVTASGGEAILQAEFVRDWFRACKKEGIHT
CLDTNGFVRRYDPVIDELLEVTDLVMLDLKQMNDEIHQNLVGVSNHRTLE
FAKYLANKNVKVWIRYVVVPGWSDDDDSAHRLGEFTRDMGNVEKIELLPY
HELGKHKWVAMGEEYKLDGVKPPKKETMERVKGILEQYGHKVMF
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 chain3cb8 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cb8 Structural basis for glycyl radical formation by pyruvate formate-lyase activating enzyme.
Resolution2.77 Å
Binding residue
(original residue number in PDB)		Y35 H37 G77 G78 D104 T105 D129 K131 V168 Y201 H202
Binding residue
(residue number reindexed from 1)		Y34 H36 G76 G77 D103 T104 D128 K130 V167 Y200 H201
Annotation score5
Enzymatic activity
Enzyme Commision number 1.97.1.4: [formate-C-acetyltransferase]-activating enzyme.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0030955 potassium ion binding
GO:0043365 [formate-C-acetyltransferase]-activating enzyme activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0006006 glucose metabolic process
GO:0006974 DNA damage response
GO:0051604 protein maturation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3cb8, PDBe:3cb8, PDBj:3cb8
PDBsum3cb8
PubMed18852451
UniProtP0A9N4|PFLA_ECOLI Pyruvate formate-lyase 1-activating enzyme (Gene Name=pflA)

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