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Related entries of code: 1gfw
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
1nmsRCSB PDB    PDBbind249aa, >1NMS:B|PDBID|CHAIN|... at 99%
1pauRCSB PDB    PDBbind147aa, >1PAU:A|PDBID|CHAIN|... at 100%
1re1RCSB PDB    PDBbind147aa, >1RE1:A|PDBID|CHAIN|... at 100%
1rhjRCSB PDB    PDBbind147aa, >1RHJ:A|PDBID|CHAIN|... at 100%
1rhkRCSB PDB    PDBbind147aa, >1RHK:A|PDBID|CHAIN|... at 100%
1rhmRCSB PDB    PDBbind147aa, >1RHM:A|PDBID|CHAIN|... at 100%
1rhqRCSB PDB    PDBbind147aa, >1RHQ:A|PDBID|CHAIN|... at 100%
1rhrRCSB PDB    PDBbind147aa, >1RHR:A|PDBID|CHAIN|... at 100%
1rhuRCSB PDB    PDBbind147aa, >1RHU:A|PDBID|CHAIN|... at 100%
2h5iRCSB PDB    PDBbind146aa, >2H5I:A|PDBID|CHAIN|... at 100%
2h5jRCSB PDB    PDBbind146aa, >2H5J:A|PDBID|CHAIN|... at 100%
2h65RCSB PDB    PDBbind146aa, >2H65:A|PDBID|CHAIN|... at 100%
3dehRCSB PDB    PDBbind249aa, >3DEH:D|PDBID|CHAIN|... at 99%
3deiRCSB PDB    PDBbind249aa, >3DEI:D|PDBID|CHAIN|... at 99%
3dejRCSB PDB    PDBbind249aa, >3DEJ:D|PDBID|CHAIN|... at 99%
3dekRCSB PDB    PDBbind249aa, >3DEK:D|PDBID|CHAIN|... at 99%
3gjqRCSB PDB    PDBbind108aa, >3GJQ:D|PDBID|CHAIN|... at 100%
3gjsRCSB PDB    PDBbind108aa, >3GJS:D|PDBID|CHAIN|... at 100%
3gjtRCSB PDB    PDBbind108aa, >3GJT:D|PDBID|CHAIN|... at 100%
3h0eRCSB PDB    PDBbind255aa, >3H0E:B|PDBID|CHAIN|... at 100%
3kjfRCSB PDB    PDBbind109aa, >3KJF:B|PDBID|CHAIN|... at 97%
4jjeRCSB PDB    PDBbind257aa, >4JJE:A|PDBID|CHAIN|... at 100%
4jr0RCSB PDB    PDBbind247aa, >4JR0:B|PDBID|CHAIN|... at 98%
4pryRCSB PDB    PDBbind285aa, >4PRY:A|PDBID|CHAIN|... *
4ps0RCSB PDB    PDBbind285aa, >4PS0:B|PDBID|CHAIN|... at 100%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!

Entry Information
PDB ID1gfw
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein Namecaspase-3 (apopain, p20)
Ligand NameMSI
EC.Number E.C.
Resolution 2.8(Å)
Affinity (Kd/Ki/IC50)Ki=15nM
Release Year2000
Protein/NA SequenceCheck fasta file
Primary ReferenceJ.Biol.Chem. v275 pp. 16007-14, 2000
Ligand Properties
Formula C20H22N2O5S
Molecular Weight 402.464
Exact Mass 402.125
No. of atoms 50
No. of bonds 53
Polar Surface Area 95.53
LOGP Value 1.77      (Computed with XLOGP3)
3.01      (Computed with Open Babel)
Drug likenessNo. of Hydrogen Bond Donors: 1
No. of Hydrogen Bond Acceptors: 4
No. of Rotatable Bonds: 6
No. of Nitrogen and Oxygen Atoms: 7
No. of Rings: 4
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): P42574  
Entrez Gene IDNCBI Entrez Gene ID: 836  
ASDInformation of known allosteric effects of PDB entries

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