Structure of PDB 5fbf Chain A Binding Site BS05

Receptor Information
>5fbf Chain A (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 IDDCM
InChIInChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
InChIKeyNCMVOABPESMRCP-SHYZEUOFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
ACDLabs 10.04O=C1N=C(N)C=CN1C2OC(C(O)C2)COP(=O)(O)O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
FormulaC9 H14 N3 O7 P
Name2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL374699
DrugBankDB03798
ZINCZINC000003861759
PDB chain5fbf Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fbf Structural and Catalytic Properties of S1 Nuclease from Aspergillus oryzae Responsible for Substrate Recognition, Cleavage, Non-Specificity, and Inhibition.
Resolution1.04 Å
Binding residue
(original residue number in PDB)		W21 D65 K68 Y69 H80 D139 H145 D172
Binding residue
(residue number reindexed from 1)		W1 D45 K48 Y49 H60 D119 H125 D152
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:5fbf, PDBe:5fbf, PDBj:5fbf
PDBsum5fbf
PubMed28036383
UniProtP24021|NUS1_ASPOR Nuclease S1 (Gene Name=nucS)

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