Structure of PDB 4fxq Chain A Binding Site BS01

Receptor Information
>4fxq Chain A (length=445) Species: 1396 (Bacillus cereus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENSKKTQELVEKLPHEVLELYKNVGGEIYITDKRLTQHEELSDSSHKDMF
IVSSEGKSFPLREHFVFAKGGKEPSLIIHAEDYASHLSSVEVYYELGKAI
IRDTFPLNQKELGNPKFINAINEVNQQKEGKGVNAKADEDGRDLLFGKEL
KKNLEHGQLVDLDLISGNLSEFQHVFAKSFALYYEPHYKEALKSYAPALF
NYMLELDQMRFKEISDDVKEKNKNVLDFKWYTRKAESWGVQTFKNWKENL
TISEKDIITGYTGSKYDPINEYLRKYDGEIIPNIGGDLDKKSKKALEKIE
NQIKNLDAALQKSKITENLIVYRRVSELQFGKKYEDYNLRQNGIINEEKV
MELESNFKGQTFIQHNYMSTSLVQDPHQSYSNDRYPILLEITIPEGVHGA
YIADMSEYPGQYEMLINRGYTFKYDKFSIVKPGKEYLKVNLSIYL
Ligand information
Ligand IDG9L
InChIInChI=1S/C20H24FN3O2/c21-14-4-5-15-16(12-14)20(26)22-18-6-11-24(13-17(15)18)19(25)7-10-23-8-2-1-3-9-23/h4-5,12H,1-3,6-11,13H2,(H,22,26)
InChIKeyCTOQXIXQHAILCA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Fc1ccc2C3=C(CCN(C3)C(=O)CCN4CCCCC4)NC(=O)c2c1
OpenEye OEToolkits 1.7.0c1cc2c(cc1F)C(=O)NC3=C2CN(CC3)C(=O)CCN4CCCCC4
FormulaC20 H24 F N3 O2
Name8-fluoro-2-(3-piperidin-1-ylpropanoyl)-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6(2H)-one
ChEMBLCHEMBL84096
DrugBank
ZINCZINC000013536336
PDB chain4fxq 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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PDB4fxq Certhrax Toxin, an Anthrax-related ADP-ribosyltransferase from Bacillus cereus.
Resolution1.9599 Å
Binding residue
(original residue number in PDB)		G281 Y284 R341 R342 S387 T388 S389 Y398 Q429 E431
Binding residue
(residue number reindexed from 1)		G263 Y266 R323 R324 S369 T370 S371 Y380 Q411 E413
Annotation score1
Binding affinityMOAD: Kd=1.7uM
PDBbind-CN: -logKd/Ki=5.77,Kd=1.7uM
Enzymatic activity
Catalytic site (original residue number in PDB) S387 E431
Catalytic site (residue number reindexed from 1) S369 E413
Enzyme Commision number 2.4.2.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0008237 metallopeptidase activity
GO:0016757 glycosyltransferase activity
GO:0016779 nucleotidyltransferase activity
GO:0046872 metal ion binding
GO:0090729 toxin activity
Biological Process
GO:0035821 modulation of process of another organism
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4fxq, PDBe:4fxq, PDBj:4fxq
PDBsum4fxq
PubMed22992735
UniProtQ4MV79|CRAX_BACCE Putative ADP-ribosyltransferase Certhrax (Gene Name=BCE_G9241_pBC218_0027)

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