Structure of PDB 3d6q Chain A Binding Site BS01

Receptor Information
>3d6q 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 IDU3S
InChIInChI=1S/C14H21N3O5/c18-10-4-7-17(14(21)15-10)13-12(20)11(19)9(22-13)8-16-5-2-1-3-6-16/h4,7,9,11-13,19-20H,1-3,5-6,8H2,(H,15,18,21)/t9-,11-,12+,13+/m0/s1
InChIKeyPJCAMYRNNJAIMT-FTYKPCCVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@@H]1[C@@H](O)[C@@H](O[C@H]1CN2CCCCC2)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.5.0C1CCN(CC1)C[C@H]2[C@@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CN2CCCCC2)N3C=CC(=O)NC3=O
ACDLabs 10.04O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CN3CCCCC3
OpenEye OEToolkits 1.5.0C1CCN(CC1)CC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O
FormulaC14 H21 N3 O5
Name1-(5-deoxy-5-piperidin-1-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione
ChEMBL
DrugBank
ZINCZINC000058639054
PDB chain3d6q Chain A Residue 127 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3d6q Morpholino, piperidino, and pyrrolidino derivatives of pyrimidine nucleosides as inhibitors of ribonuclease A: synthesis, biochemical, and crystallographic evaluation.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H12 K41 N44 T45 F120
Binding residue
(residue number reindexed from 1)		H12 K41 N44 T45 F120
Annotation score1
Binding affinityMOAD: Ki=172uM
PDBbind-CN: -logKd/Ki=3.76,Ki=172uM
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:3d6q, PDBe:3d6q, PDBj:3d6q
PDBsum3d6q
PubMed19173562
UniProtP61823|RNAS1_BOVIN Ribonuclease pancreatic (Gene Name=RNASE1)

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