Structure of PDB 8rsa Chain A Binding Site BS01

Receptor Information
>8rsa 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 IDADT
InChIInChI=1S/C12H17N3O5/c1-6-4-15(12(19)14-11(6)18)10-3-8(13-7(2)17)9(5-16)20-10/h4,8-10,16H,3,5H2,1-2H3,(H,13,17)(H,14,18,19)/t8-,9+,10+/m0/s1
InChIKeyOCWNRLPPKHGFCE-IVZWLZJFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)NC(=O)C
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)NC(=O)C
CACTVS 3.341CC(=O)N[CH]1C[CH](O[CH]1CO)N2C=C(C)C(=O)NC2=O
CACTVS 3.341CC(=O)N[C@H]1C[C@@H](O[C@@H]1CO)N2C=C(C)C(=O)NC2=O
ACDLabs 10.04O=C1NC(=O)N(C=C1C)C2OC(C(NC(=O)C)C2)CO
FormulaC12 H17 N3 O5
Name3'-DEOXY-3'-ACETAMIDO-THYMIDINE;
((((3'-DEOXY-3'-THYMIDINYL)-AMINO)CARBONYL)METHYL)
ChEMBLCHEMBL1230835
DrugBank
ZINC
PDB chain8rsa 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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PDB8rsa Crystal structure of two covalent nucleoside derivatives of ribonuclease A.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H12 C65 N67 H119 F120 D121
Binding residue
(residue number reindexed from 1)		H12 C65 N67 H119 F120 D121
Annotation score1
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:8rsa, PDBe:8rsa, PDBj:8rsa
PDBsum8rsa
PubMed2340284
UniProtP61823|RNAS1_BOVIN Ribonuclease pancreatic (Gene Name=RNASE1)

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