Structure of PDB 4g8v Chain A Binding Site BS01

Receptor Information
>4g8v 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 ID0EY
InChIInChI=1S/C12H15N5O6/c18-5-7-9(20)10(21)11(23-7)17-4-6(14-15-17)3-16-2-1-8(19)13-12(16)22/h1-2,4,7,9-11,18,20-21H,3,5H2,(H,13,19,22)/t7-,9-,10+,11+/m0/s1
InChIKeyHUSMKQOXUIOPRU-CPOMMVLXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c(nnn1C2C(C(C(O2)CO)O)O)CN3C=CC(=O)NC3=O
OpenEye OEToolkits 1.7.6c1c(nnn1[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O)CN3C=CC(=O)NC3=O
CACTVS 3.370OC[CH]1O[CH]([CH](O)[CH]1O)n2cc(CN3C=CC(=O)NC3=O)nn2
CACTVS 3.370OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n2cc(CN3C=CC(=O)NC3=O)nn2
ACDLabs 12.01O=C1C=CN(C(=O)N1)Cc2nnn(c2)C3OC(C(O)C3O)CO
FormulaC12 H15 N5 O6
Name1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine
ChEMBL
DrugBank
ZINCZINC000095920654
PDB chain4g8v Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4g8v Triazole pyrimidine nucleosides as inhibitors of Ribonuclease A. Synthesis, biochemical, and structural evaluation.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		K7 Q11 H12 K41 N44 T45 H119 F120
Binding residue
(residue number reindexed from 1)		K7 Q11 H12 K41 N44 T45 H119 F120
Annotation score1
Binding affinityMOAD: Ki=1.6uM
PDBbind-CN: -logKd/Ki=5.80,Ki=1.6uM
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4g8v, PDBe:4g8v, PDBj:4g8v
PDBsum4g8v
PubMed23122937
UniProtP61823|RNAS1_BOVIN Ribonuclease pancreatic (Gene Name=RNASE1)

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