Structure of PDB 3n1t Chain B Binding Site BS01

Receptor Information
>3n1t Chain B (length=117) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEETIFSKIIRREIPSDIVYQDDLVTAFRDISPQAPTHILIIPNILIPTV
NDVSAEHEQALGRMITVAAKIAEQEGIAEDGYRLIMNTNRHGGQEVYHIA
MHLLGGRPLGPMLAHKG
Ligand information
Ligand ID5GP
InChIInChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyRQFCJASXJCIDSX-UUOKFMHZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3O)COP(=O)(O)O
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
FormulaC10 H14 N5 O8 P
NameGUANOSINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL283807
DrugBankDB01972
ZINCZINC000002159505
PDB chain3n1t Chain B Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3n1t Probing the Impact of the echinT C-Terminal Domain on Structure and Catalysis.
Resolution1.716 Å
Binding residue
(original residue number in PDB)		I6 D31 I32 L41 E96 V97 H103
Binding residue
(residue number reindexed from 1)		I5 D30 I31 L40 E95 V96 H102
Annotation score2
Enzymatic activity
Enzyme Commision number 3.9.1.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0016787 hydrolase activity
GO:0042803 protein homodimerization activity
GO:0043530 adenosine 5'-monophosphoramidase activity
Biological Process
GO:0055130 D-alanine catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3n1t, PDBe:3n1t, PDBj:3n1t
PDBsum3n1t
PubMed20934431
UniProtP0ACE7|HINT_ECOLI Purine nucleoside phosphoramidase (Gene Name=hinT)

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