Structure of PDB 4rsk Chain A Binding Site BS01

Receptor Information
>4rsk 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]
KETAAAAFEAQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHES
LADVQAVCSQKNVACANGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTT
QANKHIIVACEGNPYVPVHFDASV
Ligand information
Ligand IDU3P
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-XVFCMESISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O
ACDLabs 10.04O=C1NC(=O)N(C=C1)C2OC(C(OP(=O)(O)O)C2O)CO
CACTVS 3.341OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)C2C(C(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
FormulaC9 H13 N2 O9 P
Name3'-URIDINEMONOPHOSPHATE
ChEMBLCHEMBL460741
DrugBankDB02714
ZINCZINC000004095646
PDB chain4rsk Chain A Residue 125 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4rsk Coulombic Effects of Remote Subsites on the Active Site of Ribonuclease A
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H12 K41 N44 T45 H119 F120
Binding residue
(residue number reindexed from 1)		H12 K41 N44 T45 H119 F120
Annotation score1
Binding affinityMOAD: Kd=47.4uM
PDBbind-CN: -logKd/Ki=4.32,Kd=47.4uM
BindingDB: Ki=78500nM
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:4rsk, PDBe:4rsk, PDBj:4rsk
PDBsum4rsk
PubMed9860854
UniProtP61823|RNAS1_BOVIN Ribonuclease pancreatic (Gene Name=RNASE1)

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