Structure of PDB 5e13 Chain A Binding Site BS01

Receptor Information
>5e13 Chain A (length=135) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKPPQFTWAQWFETQHINMTSQQCTNAMQVINNYQRRCKNQNTFLLTTFA
NVVNVCGNPNMTCPSNKTRKNCHHSGSQVPLIHCNLTTPSPQNISNCRYA
QTPANMFYIVACDNRDQRRDPPQYPVVPVHLDRII
Ligand information
Ligand ID5J9
InChIInChI=1S/C17H19N11O4/c18-10-1-2-26(17(31)23-10)3-8-4-28(25-24-8)12-9(5-29)32-16(13(12)30)27-7-22-11-14(19)20-6-21-15(11)27/h1-2,4,6-7,9,12-13,16,29-30H,3,5H2,(H2,18,23,31)(H2,19,20,21)/t9-,12-,13-,16-/m1/s1
InChIKeyRYUXRYKLIYXCJZ-RVXWVPLUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1c(nnn1C2C(OC(C2O)n3cnc4c3ncnc4N)CO)CN5C=CC(=NC5=O)N
OpenEye OEToolkits 1.9.2c1c(nnn1[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3ncnc4N)CO)CN5C=CC(=NC5=O)N
ACDLabs 12.01c12c(c(N)ncn1)ncn2C5C(C(n4cc(CN3C(=O)N=C(C=C3)N)nn4)C(O5)CO)O
CACTVS 3.385NC1=NC(=O)N(Cc2cn(nn2)[CH]3[CH](O)[CH](O[CH]3CO)n4cnc5c(N)ncnc45)C=C1
CACTVS 3.385NC1=NC(=O)N(Cc2cn(nn2)[C@H]3[C@@H](O)[C@@H](O[C@@H]3CO)n4cnc5c(N)ncnc45)C=C1
FormulaC17 H19 N11 O4
Name3'-{4-[(4-amino-2-oxopyrimidin-1(2H)-yl)methyl]-1H-1,2,3-triazol-1-yl}-3'-deoxyadenosine
ChEMBL
DrugBank
ZINCZINC000263621013
PDB chain5e13 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5e13 Triazole double-headed ribonucleosides as inhibitors of eosinophil derived neurotoxin.
Resolution1.34 Å
Binding residue
(original residue number in PDB)		M0 K1 W7 R68 N70 A110 V128 H129
Binding residue
(residue number reindexed from 1)		M1 K2 W8 R69 N71 A111 V129 H130
Annotation score1
Binding affinityMOAD: Ki=57.8uM
PDBbind-CN: -logKd/Ki=4.24,Ki=57.8uM
Enzymatic activity
Catalytic site (original residue number in PDB) H15 K38
Catalytic site (residue number reindexed from 1) H16 K39
Enzyme Commision number 4.6.1.18: pancreatic ribonuclease.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding

View graph for
Molecular Function
External links
PDB RCSB:5e13, PDBe:5e13, PDBj:5e13
PDBsum5e13
PubMed26551065
UniProtP10153|RNAS2_HUMAN Non-secretory ribonuclease (Gene Name=RNASE2)

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