Structure of PDB 3lxo Chain A Binding Site BS01

Receptor Information
>3lxo 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 IDT3P
InChIInChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChIKeyXXYIANZGUOSQHY-XLPZGREQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC1=CN([C@H]2C[C@H](O[P](O)(O)=O)[C@@H](CO)O2)C(=O)NC1=O
CACTVS 3.341CC1=CN([CH]2C[CH](O[P](O)(O)=O)[CH](CO)O2)C(=O)NC1=O
ACDLabs 10.04O=C1NC(=O)N(C=C1C)C2OC(C(OP(=O)(O)O)C2)CO
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)OP(=O)(O)O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OP(=O)(O)O
FormulaC10 H15 N2 O8 P
NameTHYMIDINE-3'-PHOSPHATE;
ALPHA-ANOMERIC THYMIDINE-3'-PHOSPHATE
ChEMBLCHEMBL408119
DrugBank
ZINCZINC000006521315
PDB chain3lxo Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lxo The crystal structure of ribonuclease A in complex with thymidine-3'-monophosphate provides further insight into ligand binding.
Resolution1.549 Å
Binding residue
(original residue number in PDB)		Q11 H12 T45 H119 F120
Binding residue
(residue number reindexed from 1)		Q11 H12 T45 H119 F120
Annotation score4
Binding affinityMOAD: Kd=15uM
PDBbind-CN: -logKd/Ki=4.82,Kd=15uM
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:3lxo, PDBe:3lxo, PDBj:3lxo
PDBsum3lxo
PubMed20602460
UniProtP61823|RNAS1_BOVIN Ribonuclease pancreatic (Gene Name=RNASE1)

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