Structure of PDB 7xn5 Chain B Binding Site BS02

Receptor Information
>7xn5 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 IDAPR
InChIInChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
InChIKeySRNWOUGRCWSEMX-KEOHHSTQSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OP(=O)(O)OCC4OC(O)C(O)C4O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O
FormulaC15 H23 N5 O14 P2
NameADENOSINE-5-DIPHOSPHORIBOSE
ChEMBLCHEMBL1231026
DrugBank
ZINCZINC000017654550
PDB chain7xn5 Chain B Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7xn5 Structural insights into caspase ADPR deacylization catalyzed by a bacterial effector and host calmodulin.
Resolution3.18 Å
Binding residue
(original residue number in PDB)		S139 A141 L143 A152 N154 G166 N167 F183 F207
Binding residue
(residue number reindexed from 1)		S91 A93 L95 A104 N106 G118 N119 F135 F159
Annotation score3
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7xn5, PDBe:7xn5, PDBj:7xn5
PDBsum7xn5
PubMed36423631
UniProtQ7NWF2|COPC_CHRVO Arginine ADP-riboxanase CopC (Gene Name=copC)

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