Structure of PDB 5iuf Chain B Binding Site BS01

Receptor Information
>5iuf Chain B (length=315) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMASMKTELIRTISLYDTIILHRHVRPDPDAYGSQCGLTEILRETYPEKN
IFAVGTPEPSLSFLYSLDEVDNETYEGALVIVCDTANQERIDDQRYPSGA
KLMKIDAHPNEDPYGDLLWVDTSASSVSEMIYELYLEGKEHGWKLNTKAA
ELIYAGIVGDTGRFLFPNTTEKTLKYAGELIQYPFSSSELFNQLYETKLN
VVKLNGFIFQNVSLSENGAASVFIKKDTLEKFGTTASEASQLVGTLGNIS
GIRAWVFFVEEDDQIRVRFRSKGPVINGLARKYNGGGHPLASGASIYSWD
EADRILADLETLCKE
Ligand information
Ligand IDA3P
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyWHTCPDAXWFLDIH-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC10 H15 N5 O10 P2
NameADENOSINE-3'-5'-DIPHOSPHATE
ChEMBLCHEMBL574817
DrugBankDB01812
ZINCZINC000004228234
PDB chain5iuf Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5iuf Structural Basis for the Bidirectional Activity of Bacillus nanoRNase NrnA.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		R262 R264 R266 G281 G282 G283 H284 A287 S288 G289
Binding residue
(residue number reindexed from 1)		R266 R268 R270 G285 G286 G287 H288 A291 S292 G293
Annotation score5
Enzymatic activity
Enzyme Commision number 3.1.-.-
3.1.3.7: 3'(2'),5'-bisphosphate nucleotidase.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0004527 exonuclease activity
GO:0008441 3'(2'),5'-bisphosphate nucleotidase activity

View graph for
Molecular Function
External links
PDB RCSB:5iuf, PDBe:5iuf, PDBj:5iuf
PDBsum5iuf
PubMed28894100
UniProtO34600|NRNA_BACSU Bifunctional oligoribonuclease and PAP phosphatase NrnA (Gene Name=nrnA)

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