Display Options: Structure:  

Goto PDB code:

3D presentation of molecule is powered by 3Dmol, which supports all modern browsers and mobile devices via WebGL.

Hold mouse button: left to rotate,middle to shift,right to zoom

Related entries of code: 5km9
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
5km5RCSB PDB    PDBbind142aa, >5KM5:B|PDBID|CHAIN|... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
1dgmRCSB PDB    PDBbindADN
1odiRCSB PDB    PDBbindADN
2fqyRCSB PDB    PDBbindADN
2gl0RCSB PDB    PDBbindADN
2ydoRCSB PDB    PDBbindADN
3axzRCSB PDB    PDBbindADN
3ay0RCSB PDB    PDBbindADN
3f8wRCSB PDB    PDBbindADN
4ckiRCSB PDB    PDBbindADN
4ckjRCSB PDB    PDBbindADN
4pd9RCSB PDB    PDBbindADN
4zmeRCSB PDB    PDBbindADN
5aqfRCSB PDB    PDBbindADN
5lvnRCSB PDB    PDBbindADN

Entry Information
PDB ID5km9
Complex TypeProtein-Ligand
PDBbind Subsetrefined set
Protein NameHistidine triad nucleotide-binding protein 2, mitochondrial
Ligand NameADN
EC.Number E.C.-.-.-.-
Resolution 1.45(Å)
Affinity (Kd/Ki/IC50)Kd=55.9uM
Release Year2017
Protein/NA SequenceCheck fasta file
Primary Reference(2017) Mol. Pharm. Vol. 14: pp. 3987-3997
Ligand Properties
Formula C10H13N5O4
Molecular Weight 267.241
Exact Mass 267.097
No. of atoms 32
No. of bonds 34
Polar Surface Area 139.54
LOGP Value -1.90      (Computed with XLOGP3)
-1.40      (Computed with Open Babel)
Drug likenessNo. of Hydrogen Bond Donors: 4
No. of Hydrogen Bond Acceptors: 6
No. of Rotatable Bonds: 5
No. of Nitrogen and Oxygen Atoms: 9
No. of Rings: 3
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 ACNo matched UniProt accession number (AC) found!
Entrez Gene IDNo matched NCBI Entrez Gene ID found!
ASDInformation of known allosteric effects of PDB entries

This site has been visited times since Nov 2007.

Address: LingLing Road 345, Shanghai, 200032, China      ICP NO: Shanghai-05005485-2
Group Leader: wangrx@mail.sioc.ac.cn      Tel: +86-21-54925128      Webmaster: liuhai@mail.sioc.ac.cn
Copyright ©2007-2019    Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences