Browse entries in the PDBbind-CN Database

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Related entries of code: 1hvy
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
1i00RCSB PDB    PDBbind290aa, >1I00_1|Chains... at 97%
1jujRCSB PDB    PDBbind313aa, >1JUJ_1|Chains... at 99%
2onbRCSB PDB    PDBbind313aa, >2ONB_1|Chain... at 100%
3h9kRCSB PDB    PDBbind313aa, >3H9K_1|Chains... at 99%
3hb8RCSB PDB    PDBbind313aa, >3HB8_1|Chains... at 99%
3n5eRCSB PDB    PDBbind325aa, >3N5E_1|Chain... at 100%
4e28RCSB PDB    PDBbind325aa, >4E28_1|Chain... at 100%
4fgtRCSB PDB    PDBbind325aa, >4FGT_1|Chain... at 99%
6pf6RCSB PDB    PDBbind290aa, >6PF6_1|Chains... at 97%
6pf5RCSB PDB    PDBbind290aa, >6PF5_1|Chains... at 97%
6pf4RCSB PDB    PDBbind290aa, >6PF4_1|Chains... at 97%
6pf3RCSB PDB    PDBbind290aa, >6PF3_1|Chains... at 97%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
1i00RCSB PDB    PDBbindD16
2kceRCSB PDB    PDBbindD16
2tsrRCSB PDB    PDBbindD16

Entry Information
PDB ID1hvy
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameHuman thymidylate synthase
Ligand NameD16
EC.Number E.C.2.1.1.45
Resolution 1.9(Å)
Affinity (Kd/Ki/IC50)IC50=0.29uM
Release Year2001
Protein/NA SequenceCheck fasta file
Primary Reference (2012) Bioorg. Med. Chem., Vol.20, pp.4217-4225
Ligand Properties
Formula C21H22N4O6S
Molecular Weight 458.488
Exact Mass 458.126
No. of atoms 54
No. of bonds 56
Polar Surface Area 180.93
LOGP Value 3.74      (Computed with XLOGP3)
2.37      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 6
No. of Rotatable Bonds: 8
No. of Nitrogen and Oxygen Atoms: 10
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 ACUniProt accession number (AC): P04818  
Entrez Gene IDNCBI Entrez Gene ID: 7298  
ASDInformation of known allosteric effects of PDB entries

 
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