Structure of PDB 2g8r Chain A Binding Site BS02

Receptor Information
>2g8r Chain A (length=124) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHES
LADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTT
QANKHIIVACEGNPYVPVHFDASV
Ligand information
Ligand IDN3E
InChIInChI=1S/C15H21N3O7/c19-7-9-11(17-4-1-8(2-5-17)14(22)23)12(21)13(25-9)18-6-3-10(20)16-15(18)24/h3,6,8-9,11-13,19,21H,1-2,4-5,7H2,(H,22,23)(H,16,20,24)/t9-,11-,12+,13-/m1/s1
InChIKeyIBEGWFLXVPJKRI-FOUMNBMASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CN(CCC1C(=O)O)C2C(OC(C2O)N3C=CC(=O)NC3=O)CO
OpenEye OEToolkits 1.5.0C1CN(CCC1C(=O)O)[C@@H]2[C@H](O[C@H]([C@H]2O)N3C=CC(=O)NC3=O)CO
CACTVS 3.341OC[C@H]1O[C@H]([C@@H](O)[C@@H]1N2CC[C@H](CC2)C(O)=O)N3C=CC(=O)NC3=O
ACDLabs 10.04O=C(O)C3CCN(C2C(OC(N1C(=O)NC(=O)C=C1)C2O)CO)CC3
CACTVS 3.341OC[CH]1O[CH]([CH](O)[CH]1N2CC[CH](CC2)C(O)=O)N3C=CC(=O)NC3=O
FormulaC15 H21 N3 O7
Name1-[3-(4-CARBOXYPIPERIDIN-1-YL)-3-DEOXY-BETA-D-ARABINOFURANOSYL]PYRIMIDINE-2,4(1H,3H)-DIONE;
3-N-PIPERIDINE-4-CARBOXYL-3-DEOXY-ARA-URIDINE
ChEMBLCHEMBL469949
DrugBank
ZINCZINC000024805486
PDB chain2g8r Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2g8r The binding of 3'-N-piperidine-4-carboxyl-3'-deoxy-ara-uridine to ribonuclease A in the crystal.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		N44 T45 K66 N67 H119 F120 D121
Binding residue
(residue number reindexed from 1)		N44 T45 K66 N67 H119 F120 D121
Annotation score1
Binding affinityMOAD: Ki=103uM
Enzymatic activity
Catalytic site (original residue number in PDB) H12 K41 H119 F120 D121
Catalytic site (residue number reindexed from 1) H12 K41 H119 F120 D121
Enzyme Commision number 4.6.1.18: pancreatic ribonuclease.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0004519 endonuclease activity
GO:0004522 ribonuclease A activity
GO:0004540 RNA nuclease activity
GO:0005515 protein binding
GO:0016829 lyase activity
Biological Process
GO:0050830 defense response to Gram-positive bacterium
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2g8r, PDBe:2g8r, PDBj:2g8r
PDBsum2g8r
PubMed16730994
UniProtP61823|RNAS1_BOVIN Ribonuclease pancreatic (Gene Name=RNASE1)

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