Browse entries in the PDBbind-CN Database

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Related entries of code: 4nal
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
2yc3RCSB PDB    PDBbind228aa, >2YC3_1|Chain... *
2yc5RCSB PDB    PDBbind228aa, >2YC5_1|Chain... at 100%
2ycmRCSB PDB    PDBbind227aa, >2YCM_1|Chain... at 100%
4nakRCSB PDB    PDBbind228aa, >4NAK_1|Chain... at 100%
4nanRCSB PDB    PDBbind228aa, >4NAN_1|Chain... at 100%
5mrmRCSB PDB    PDBbind228aa, >5MRM_1|Chain... at 100%
5mroRCSB PDB    PDBbind228aa, >5MRO_1|Chain... at 99%
5mrpRCSB PDB    PDBbind228aa, >5MRP_1|Chain... at 99%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
2xo8RCSB PDB    PDBbindH70

Entry Information
PDB ID4nal
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameNon-Mevalonate Pathway Enzyme IspD from Arabidopsis thaliana
Ligand NameH70
EC.Number E.C.2.7.7.60
Resolution 1.8(Å)
Affinity (Kd/Ki/IC50)IC50=2.2uM
Release Year2014
Protein/NA SequenceCheck fasta file
Primary Reference (2014) Angew.Chem.Int.Ed.Engl. Vol. 53: pp. 2235-2239
Ligand Properties
Formula C10H4Br3Cl2NO
Molecular Weight 464.763
Exact Mass 460.722
No. of atoms 21
No. of bonds 22
Polar Surface Area 36.02
LOGP Value 5.68      (Computed with XLOGP3)
5.98      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 1
No. of Rotatable Bonds: 2
No. of Nitrogen and Oxygen Atoms: 2
No. of Rings: 2
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): P69834  
Entrez Gene IDNCBI Entrez Gene ID: 814779  
ASDInformation of known allosteric effects of PDB entries

 
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