Structure of PDB 8r5v Chain A Binding Site BS01

Receptor Information

>8r5v Chain A (length=122) Species: 9913 (Bos taurus)

KETAAAKFERQHMDSSTSASSNYCNQMMKSRNLTKDRCKPVNTFVHESLA
DVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQA
NKHIIVACEGNPYVPVHFDASV

Ligand information

• Ligand ID: Y4I
• InChI: InChI=1S/C19H26N5O10PS/c1-10-5-24(19(30)21-17(10)28)15-4-12(26)13(34-15)9-32-35(31,36)22-6-11(8-25)33-16(7-22)23-3-2-14(27)20-18(23)29/h2-3,5,11-13,15-16,25-26H,4,6-9H2,1H3,(H,31,36)(H,20,27,29)(H,21,28,30)/t11-,12-,13+,15+,16+,35-/m0/s1
• InChIKey: JMOYBKKBBMXKAB-OTRGKRLXSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(N3CC(OC(C3)N4C=CC(=O)NC4=O)CO)O)O
  CACTVS 3.385: CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=S)N3C[CH](CO)O[CH](C3)N4C=CC(=O)NC4=O)O2)C(=O)NC1=O
  OpenEye OEToolkits 2.0.7: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=S)(N3C[C@H](O[C@H](C3)N4C=CC(=O)NC4=O)CO)O)O
  CACTVS 3.385: CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@](O)(=S)N3C[C@@H](CO)O[C@H](C3)N4C=CC(=O)NC4=O)O2)C(=O)NC1=O
• Formula: C19 H26 N5 O10 P S
• Name: 1-[(2~{R},4~{S},5~{R})-5-[[[(2~{R},6~{S})-2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-6-(hydroxymethyl)morpholin-4-yl]-oxidanyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione
• PDB chain: 8r5v Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8r5v Synthesis of P-stereodefined morpholino dinucleoside-3',6'-thiophosphoramidates using unexpected activator.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): K67 V69 N70 T71 K92 H145 F146 D147
• Binding residue (residue number reindexed from 1): K39 V41 N42 T43 K64 H117 F118 D119
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 4.6.1.18: pancreatic ribonuclease.

Gene Ontology

Molecular Function

• GO:0003676 nucleic acid binding

External links

• PDB: RCSB:8r5v, PDBe:8r5v, PDBj:8r5v
• PDBsum: 8r5v
• UniProt: P61823|RNAS1_BOVIN Ribonuclease pancreatic (Gene Name=RNASE1)