Structure of PDB 4g90 Chain A Binding Site BS01

Receptor Information
>4g90 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 ID0G0
InChIInChI=1S/C12H14FN5O6/c13-6-3-17(12(23)14-10(6)22)1-5-2-18(16-15-5)11-9(21)8(20)7(4-19)24-11/h2-3,7-9,11,19-21H,1,4H2,(H,14,22,23)/t7-,8-,9+,11+/m0/s1
InChIKeyMGDQWTKSRPEJPQ-WYOJIJJFSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[CH]1O[CH]([CH](O)[CH]1O)n2cc(CN3C=C(F)C(=O)NC3=O)nn2
OpenEye OEToolkits 1.7.6c1c(nnn1C2C(C(C(O2)CO)O)O)CN3C=C(C(=O)NC3=O)F
ACDLabs 12.01FC1=CN(C(=O)NC1=O)Cc2nnn(c2)C3OC(C(O)C3O)CO
OpenEye OEToolkits 1.7.6c1c(nnn1[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O)CN3C=C(C(=O)NC3=O)F
CACTVS 3.370OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n2cc(CN3C=C(F)C(=O)NC3=O)nn2
FormulaC12 H14 F N5 O6
Name1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidine
ChEMBL
DrugBank
ZINCZINC000095884381
PDB chain4g90 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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PDB4g90 Triazole pyrimidine nucleosides as inhibitors of Ribonuclease A. Synthesis, biochemical, and structural evaluation.
Resolution1.9 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=30.8uM
PDBbind-CN: -logKd/Ki=4.51,Ki=30.8uM
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:4g90, PDBe:4g90, PDBj:4g90
PDBsum4g90
PubMed23122937
UniProtP61823|RNAS1_BOVIN Ribonuclease pancreatic (Gene Name=RNASE1)

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