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Related entries of code: 2sim
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1n1vRCSB PDB    PDBbindDAN
1nnbRCSB PDB    PDBbindDAN
1vcuRCSB PDB    PDBbindDAN
1wcqRCSB PDB    PDBbindDAN
2cexRCSB PDB    PDBbindDAN
2qwcRCSB PDB    PDBbindDAN
2vk6RCSB PDB    PDBbindDAN
2vw1RCSB PDB    PDBbindDAN
2ya6RCSB PDB    PDBbindDAN
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Entry Information
PDB ID2sim
Complex TypeProtein-Ligand
PDBbind Subsetrefined set
Protein Nameneuraminidase
Ligand NameDAN
EC.Number E.C.3.2.1.18
Resolution 1.6(Å)
Affinity (Kd/Ki/IC50)Ki=0.38mM
Release Year1994
Protein/NA SequenceCheck fasta file
Primary ReferenceJ.Mol.Biol. v259 pp. 264-80, 1996
Ligand Properties
Formula C11H17NO8
Molecular Weight 291.255
Exact Mass 291.095
No. of atoms 37
No. of bonds 37
Polar Surface Area 156.55
LOGP Value -1.61      (Computed with XLOGP3)
-2.68      (Computed with Open Babel)
Drug likenessNo. of Hydrogen Bond Donors: 5
No. of Hydrogen Bond Acceptors: 7
No. of Rotatable Bonds: 10
No. of Nitrogen and Oxygen Atoms: 9
No. of Rings: 1
Canonical SMILES
InChI String

Links to External Databases
RCSB PDBThe mother database
PDBsumEnhanced annotations on PDB entries
PubchemComprehensive collection of chemical and biological data
UniProtKB ACUniProt accession number (AC): P29768  
Entrez Gene IDNCBI Entrez Gene ID: 1252447  
ASDInformation of known allosteric effects of PDB entries

 
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