Structure of PDB 1w4o Chain A Binding Site BS01

Receptor Information
>1w4o 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 IDUA3
InChIInChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6+,7-,8-/m1/s1
InChIKeyFOGRQMPFHUHIGU-PXBUCIJWSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1NC(=O)N(C=C1)C2OC(C(OP(=O)(O)O)C2O)CO
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)OP(=O)(O)O)O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H](C(O2)CO)OP(=O)(O)O)O
CACTVS 3.341OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)N2C=CC(=O)NC2=O
CACTVS 3.341OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O[P](O)(O)=O)N2C=CC(=O)NC2=O
FormulaC9 H13 N2 O9 P
NameURACIL ARABINOSE-3'-PHOSPHATE;
1-(3-O-PHOSPHONO-BETA-L-ARABINOFURANOSYL)PYRIMIDINE-2,4(1H,3H)-DIONE
ChEMBLCHEMBL460901
DrugBankDB02805
ZINC
PDB chain1w4o Chain A Residue 1125 [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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PDB1w4o Binding of Non-Natural 3'-Nucleotides to Ribonuclease A
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Q11 H12 V43 N44 T45 H119 F120
Binding residue
(residue number reindexed from 1)		Q11 H12 V43 N44 T45 H119 F120
Annotation score1
Binding affinityMOAD: Ki=3uM
PDBbind-CN: -logKd/Ki=5.22,Ki=6uM
BindingDB: Ki=6000nM
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:1w4o, PDBe:1w4o, PDBj:1w4o
PDBsum1w4o
PubMed15670155
UniProtP61823|RNAS1_BOVIN Ribonuclease pancreatic (Gene Name=RNASE1)

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