Structure of PDB 5fbb Chain B Binding Site BS05

Receptor Information
>5fbb Chain B (length=267) Species: 510516 (Aspergillus oryzae RIB40) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WGNLGHETVAYIAQSFVASSTESFCQNILGDDSTSYLANVATWADTYKYT
DAGEFSKPYHFIDAQDNPPQSCGVDYDRDCGSAGCSISAIQNYTNILLES
PNGSEALNALKFVVHIIGDIHQPLHDENLEAGGNGIDVTYDGETTNLHHI
WDTNMPEEAAGGYSLSVAKTYADLLTERIKTGTYSSKKDSWTDGIDIKDP
VSTSMIWAADANTYVCSTVLDDGLAYINSTDLSGEYYDKSQPVFEELIAK
AGYRLAAWLDLIASQPS
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain5fbb Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fbb Structural and Catalytic Properties of S1 Nuclease from Aspergillus oryzae Responsible for Substrate Recognition, Cleavage, Non-Specificity, and Inhibition.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		F81 D83 L144 A151 G152 H168
Binding residue
(residue number reindexed from 1)		F61 D63 L124 A131 G132 H148
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) W21 H26 D65 K68 H80 H135 D139 H145 H168 D172
Catalytic site (residue number reindexed from 1) W1 H6 D45 K48 H60 H115 D119 H125 H148 D152
Enzyme Commision number 3.1.30.1: Aspergillus nuclease S1.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0004518 nuclease activity
GO:0004519 endonuclease activity
GO:0016788 hydrolase activity, acting on ester bonds
GO:0046872 metal ion binding
Biological Process
GO:0006308 DNA catabolic process
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5fbb, PDBe:5fbb, PDBj:5fbb
PDBsum5fbb
PubMed28036383
UniProtP24021|NUS1_ASPOR Nuclease S1 (Gene Name=nucS)

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