Structure of PDB 3pkx Chain A Binding Site BS02

Receptor Information
>3pkx Chain A (length=219) Species: 1406 (Paenibacillus polymyxa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIKQLTLYTAELDRMLAFYTNMLGAQHVHEQADAFTIQLGVSQIQFRAAA
DGTKPFYHIAINIAANHFQEGKAWLSGFGELLTENDEDQAYFPFFNAYSC
YVEDPSGNIIELISRQQAAPVLDKPFSADQLLSIGEINITTSDVEQAATR
LKQAELPVKLDQIEPAGLNFIGDQDLFLLLGPPGRRWLFSERVAVIYPLQ
MELDNGVSLAITETGELVI
Ligand information
Ligand IDTOF
InChIInChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3
InChIKeySLGRAIAQIAUZAQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2N=C1C(=NC=NN1C)C(=O)N2C
CACTVS 3.370CN1N=CN=C2C(=O)N(C)C(=O)N=C12
OpenEye OEToolkits 1.7.0CN1C2=NC(=O)N(C(=O)C2=NC=N1)C
FormulaC7 H7 N5 O2
Name1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione;
Toxoflavin
ChEMBLCHEMBL578512
DrugBank
ZINCZINC000000342245
PDB chain3pkx Chain A Residue 231 [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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PDB3pkx Toxoflavin lyase requires a novel 1-his-2-carboxylate facial triad .
Resolution1.5 Å
Binding residue
(original residue number in PDB)		H60 F94 Y103 F172 R187 W189 L190
Binding residue
(residue number reindexed from 1)		H58 F92 Y101 F170 R185 W187 L188
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3pkx, PDBe:3pkx, PDBj:3pkx
PDBsum3pkx
PubMed21166463
UniProtE3SET7

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