Structure of PDB 4fk7 Chain A Binding Site BS01

Receptor Information
>4fk7 Chain A (length=203) Species: 1396 (Bacillus cereus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLDFKWYTRKAESWGVQTFKNWKENLTISEKDIITGYTGSKYDPINEYLR
KKALEKIENQIKNLDAALQKSKITENLIVYRRVSELQFGKKYEDYNLRQN
GIINEEKVMELESNFKGQTFIQHNYMSTSLVQDPHQSYSNDRYPILLEIT
IPEGVHGAYIADMSEYPGQYEMLINRGYTFKYDKFSIVKPGKEYLKVNLS
IYL
Ligand information
Ligand IDP34
InChIInChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyUYJZZVDLGDDTCL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)CC(=O)Nc1ccc2c(c1)-c3ccccc3C(=O)N2
CACTVS 3.341CN(C)CC(=O)Nc1ccc2NC(=O)c3ccccc3c2c1
ACDLabs 10.04O=C(Nc3ccc1c(c2c(C(=O)N1)cccc2)c3)CN(C)C
FormulaC17 H17 N3 O2
NameN~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE
ChEMBLCHEMBL372303
DrugBankDB08348
ZINCZINC000000008960
PDB chain4fk7 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4fk7 Certhrax Toxin, an Anthrax-related ADP-ribosyltransferase from Bacillus cereus.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		R341 R342 S387 T388 S389 Y398 Q429 E431
Binding residue
(residue number reindexed from 1)		R81 R82 S127 T128 S129 Y138 Q169 E171
Annotation score1
Binding affinityMOAD: Kd=5.8uM
PDBbind-CN: -logKd/Ki=5.24,Kd=5.8uM
Enzymatic activity
Catalytic site (original residue number in PDB) S387 E431
Catalytic site (residue number reindexed from 1) S127 E171
Enzyme Commision number 2.4.2.-
Gene Ontology
Cellular Component
GO:0005576 extracellular region

View graph for
Cellular Component
External links
PDB RCSB:4fk7, PDBe:4fk7, PDBj:4fk7
PDBsum4fk7
PubMed22992735
UniProtQ4MV79|CRAX_BACCE Putative ADP-ribosyltransferase Certhrax (Gene Name=BCE_G9241_pBC218_0027)

[Back to BioLiP]