Structure of PDB 1rgl Chain A Binding Site BS01

Receptor Information
>1rgl Chain A (length=104) Species: 5062 (Aspergillus oryzae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ACDYTCGSNCYSSSDVSTAQAAGYKLHEDGETVGSNSYPHKYNNYQGFDF
SVSSPYYEWPILSSGDVYSGGSPGADRVVFNENNQLAGVITHTGASGNNF
VECT
Ligand information
Ligand ID2GP
InChIInChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(23-24(19,20)21)5(17)3(1-16)22-9/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyWTIFIAZWCCBCGE-UUOKFMHZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO)[CH](O)[CH]3O[P](O)(O)=O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)CO)O)OP(=O)(O)O)N=C(NC2=O)N
ACDLabs 10.04O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3OP(=O)(O)O)CO
FormulaC10 H14 N5 O8 P
NameGUANOSINE-2'-MONOPHOSPHATE
ChEMBL
DrugBankDB01937
ZINCZINC000005224737
PDB chain1rgl Chain A Residue 105 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rgl RNase T1 mutant Glu46Gln binds the inhibitors 2'GMP and 2'AMP at the 3' subsite.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N36 Y38 H40 E58 R77 H92 G97
Binding residue
(residue number reindexed from 1)		N36 Y38 H40 E58 R77 H92 G97
Annotation score4
Binding affinityMOAD: Kd=37uM
PDBbind-CN: -logKd/Ki=4.43,Kd=37uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y38 H40 E58 D76 R77 T91 H92 F100
Catalytic site (residue number reindexed from 1) Y38 H40 E58 D76 R77 T91 H92 F100
Enzyme Commision number 4.6.1.24: ribonuclease T1.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0004519 endonuclease activity
GO:0004521 RNA endonuclease activity
GO:0004540 RNA nuclease activity
GO:0016829 lyase activity
GO:0046589 ribonuclease T1 activity
Biological Process
GO:0008150 biological_process
Cellular Component
GO:0001411 hyphal tip
GO:0030428 cell septum

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1rgl, PDBe:1rgl, PDBj:1rgl
PDBsum1rgl
PubMed1350642
UniProtP00651|RNT1_ASPOR Guanyl-specific ribonuclease T1 (Gene Name=rntA)

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