Structure of PDB 1hi5 Chain A Binding Site BS01

Receptor Information
>1hi5 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 IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain1hi5 Chain A Residue 999 [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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PDB1hi5 Mapping the Ribonucleolytic Active Site of Eosinophil-Derived Neurotoxin (Edn): High Resolution Crystal Structures of Edn Complexes with Adenylic Nucleotide Inhibitors
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H15 K38 Q40 H82 H129 L130
Binding residue
(residue number reindexed from 1)		H16 K39 Q41 H83 H130 L131
Annotation score4
Binding affinityMOAD: Ki=92uM
PDBbind-CN: -logKd/Ki=4.04,Ki=92uM
Enzymatic activity
Catalytic site (original residue number in PDB) H15 K38 H129
Catalytic site (residue number reindexed from 1) H16 K39 H130
Enzyme Commision number 4.6.1.18: pancreatic ribonuclease.
Gene Ontology
Molecular Function
GO:0001530 lipopolysaccharide binding
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:0002227 innate immune response in mucosa
GO:0006401 RNA catabolic process
GO:0006935 chemotaxis
GO:0043152 induction of bacterial agglutination
GO:0050829 defense response to Gram-negative bacterium
GO:0050830 defense response to Gram-positive bacterium
GO:0051607 defense response to virus
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005764 lysosome
GO:0035578 azurophil granule lumen
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1hi5, PDBe:1hi5, PDBj:1hi5
PDBsum1hi5
PubMed11154698
UniProtP10153|RNAS2_HUMAN Non-secretory ribonuclease (Gene Name=RNASE2)

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