Structure of PDB 7xn4 Chain B Binding Site BS01

Receptor Information
>7xn4 Chain B (length=422) Species: 536 (Chromobacterium violaceum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAAAGKIGAFLRKAVAAQSYGLMFANGKLFEATGDALEKRGQYGFSALQR
LDGLSRRNLAAVEARLGALDSAERGLKERIMTGAWHFRHQSNAALDDGKT
AAIASNHLLARESRSSGGNTFAGDKALLSNHDFVFFGVEFSGRGKQDKPL
NHKHSTMDFGANAYVVPDTLPACRHGYLTLTDHFFNRVPGGREAEHQDFV
GSFPQMGAETGRWIHEGKYRQNAPIFNYRDMKAAVALHLIEFLRDSKDAA
FKAYVFDQAMQSGQALDRVLNSVFQAEFHIPRLMATTDYAKHPLRPMLLK
EAVDSVNLPALSGLVSSKGDAVTAMWHAIDKGKDAVAAHLLGNWRFEAGD
FASAPPGFYHELNYALSEHGASVYILDQFLSRGWAAVNAPFEHVNSGETM
LDNAVKYGNREMAAALIKHGAD
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain7xn4 Chain B 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]
PDB7xn4 Structural insights into caspase ADPR deacylization catalyzed by a bacterial effector and host calmodulin.
Resolution3.35 Å
Binding residue
(original residue number in PDB)		H137 S139 L143 A152 S163 G166 N167 T168 F183 H202 F207 E325
Binding residue
(residue number reindexed from 1)		H89 S91 L95 A104 S115 G118 N119 T120 F135 H154 F159 E277
Annotation score4
Enzymatic activity
Enzyme Commision number 4.3.99.-
Gene Ontology
Molecular Function
GO:0005516 calmodulin binding
GO:0016829 lyase activity
GO:0090729 toxin activity
GO:0140740 ADP-riboxanase activity
Biological Process
GO:0052040 symbiont-mediated perturbation of host programmed cell death
Cellular Component
GO:0005576 extracellular region
GO:0030430 host cell cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7xn4, PDBe:7xn4, PDBj:7xn4
PDBsum7xn4
PubMed36423631
UniProtQ7NWF2|COPC_CHRVO Arginine ADP-riboxanase CopC (Gene Name=copC)

[Back to BioLiP]