Structure of PDB 1w4p Chain A Binding Site BS01

Receptor Information
>1w4p 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 IDUM3
InChIInChI=1S/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
InChIKeyLXKGKXYIAAKOCT-SHYZEUOFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=CC(=O)NC2=O)CO)OP(=O)(O)O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)OP(=O)(O)O
CACTVS 3.341OC[CH]1O[CH](C[CH]1O[P](O)(O)=O)N2C=CC(=O)NC2=O
CACTVS 3.341OC[C@H]1O[C@H](C[C@@H]1O[P](O)(O)=O)N2C=CC(=O)NC2=O
ACDLabs 10.04O=C1NC(=O)N(C=C1)C2OC(C(OP(=O)(O)O)C2)CO
FormulaC9 H13 N2 O8 P
Name2'-DEOXYURIDINE 3'-MONOPHOSPHATE
ChEMBL
DrugBankDB03448
ZINCZINC000006524812
PDB chain1w4p Chain A Residue 1125 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1w4p Binding of Non-Natural 3'-Nucleotides to Ribonuclease A
Resolution1.69 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: Ki=18uM
PDBbind-CN: -logKd/Ki=4.74,Ki=18uM
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:1w4p, PDBe:1w4p, PDBj:1w4p
PDBsum1w4p
PubMed15670155
UniProtP61823|RNAS1_BOVIN Ribonuclease pancreatic (Gene Name=RNASE1)

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