Browse entries in the PDBbind-CN Database

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Related entries of code: 4gr3
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
1jizRCSB PDB    PDBbind166aa, >1JIZ_1|Chains... *
1rmzRCSB PDB    PDBbind159aa, >1RMZ_1|Chain... at 98%
1rosRCSB PDB    PDBbind163aa, >1ROS_1|Chains... at 97%
1uttRCSB PDB    PDBbind159aa, >1UTT_1|Chain... at 100%
1utzRCSB PDB    PDBbind159aa, >1UTZ_1|Chains... at 100%
1ycmRCSB PDB    PDBbind159aa, >1YCM_1|Chain... at 98%
1z3jRCSB PDB    PDBbind159aa, >1Z3J_1|Chain... at 98%
2hu6RCSB PDB    PDBbind159aa, >2HU6_1|Chain... at 98%
2k2gRCSB PDB    PDBbind165aa, >2K2G_1|Chain... at 99%
2w0dRCSB PDB    PDBbind164aa, >2W0D_1|Chains... at 95%
2wo8RCSB PDB    PDBbind164aa, >2WO8_1|Chains... at 96%
2wo9RCSB PDB    PDBbind164aa, >2WO9_1|Chains... at 96%
2woaRCSB PDB    PDBbind164aa, >2WOA_1|Chains... at 96%
3ehxRCSB PDB    PDBbind158aa, >3EHX_1|Chain... at 99%
3ehyRCSB PDB    PDBbind158aa, >3EHY_1|Chain... at 99%
3f15RCSB PDB    PDBbind158aa, >3F15_1|Chain... at 99%
3f16RCSB PDB    PDBbind158aa, >3F16_1|Chain... at 99%
3f17RCSB PDB    PDBbind158aa, >3F17_1|Chain... at 99%
3f18RCSB PDB    PDBbind158aa, >3F18_1|Chain... at 99%
3f19RCSB PDB    PDBbind158aa, >3F19_1|Chain... at 99%
3f1aRCSB PDB    PDBbind158aa, >3F1A_1|Chain... at 99%
3likRCSB PDB    PDBbind159aa, >3LIK_1|Chain... at 98%
3lilRCSB PDB    PDBbind159aa, >3LIL_1|Chain... at 98%
3lirRCSB PDB    PDBbind159aa, >3LIR_1|Chain... at 98%
3ljgRCSB PDB    PDBbind159aa, >3LJG_1|Chain... at 98%
3lk8RCSB PDB    PDBbind158aa, >3LK8_1|Chain... at 99%
3lkaRCSB PDB    PDBbind158aa, >3LKA_1|Chain... at 99%
3n2uRCSB PDB    PDBbind158aa, >3N2U_1|Chain... at 99%
3n2vRCSB PDB    PDBbind158aa, >3N2V_1|Chain... at 99%
3nx7RCSB PDB    PDBbind158aa, >3NX7_1|Chain... at 99%
3ts4RCSB PDB    PDBbind159aa, >3TS4_1|Chain... at 98%
3tskRCSB PDB    PDBbind159aa, >3TSK_1|Chain... at 98%
4efsRCSB PDB    PDBbind159aa, >4EFS_1|Chain... at 98%
4gqlRCSB PDB    PDBbind159aa, >4GQL_1|Chain... at 98%
4gr0RCSB PDB    PDBbind159aa, >4GR0_1|Chain... at 98%
4gr8RCSB PDB    PDBbind152aa, >4GR8_1|Chain... at 99%
5cxaRCSB PDB    PDBbind159aa, >5CXA_1|Chain... at 98%
5czmRCSB PDB    PDBbind159aa, >5CZM_1|Chain... at 98%
5d3cRCSB PDB    PDBbind159aa, >5D3C_1|Chain... at 98%
5i0lRCSB PDB    PDBbind159aa, >5I0L_1|Chains... at 98%
5i2zRCSB PDB    PDBbind159aa, >5I2Z_1|Chains... at 98%
5i3mRCSB PDB    PDBbind159aa, >5I3M_1|Chains... at 98%
5i43RCSB PDB    PDBbind159aa, >5I43_1|Chains... at 98%
5i4oRCSB PDB    PDBbind159aa, >5I4O_1|Chains... at 98%
5l7fRCSB PDB    PDBbind159aa, >5L7F_1|Chains... at 98%
6eknRCSB PDB    PDBbind159aa, >6EKN_1|Chain... at 98%
6elaRCSB PDB    PDBbind159aa, >6ELA_1|Chains... at 98%
6enmRCSB PDB    PDBbind159aa, >6ENM_1|Chains... at 98%
6eoxRCSB PDB    PDBbind159aa, >6EOX_1|Chain... at 98%
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID4gr3
Complex TypeProtein-Ligand
PDBbind Subsetrefined set
Protein NameMacrophage metalloelastase (F171D mutation)
Ligand NameR45
EC.Number E.C.3.4.24.65
Resolution 1.49(Å)
Affinity (Kd/Ki/IC50)Ki=15.5nM
Release Year2013
Protein/NA SequenceCheck fasta file
Primary Reference (2013) J.Med.Chem. Vol. 56: pp. 1149-1159
Ligand Properties
Formula C29H33BrN4O10P
Molecular Weight 708.471
Exact Mass 707.112
No. of atoms 78
No. of bonds 80
Polar Surface Area 255.97
LOGP Value 3.40      (Computed with XLOGP3)
3.09      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 10
No. of Rotatable Bonds: 17
No. of Nitrogen and Oxygen Atoms: 14
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): P39900  
Entrez Gene IDNCBI Entrez Gene ID: 4321  
ASDInformation of known allosteric effects of PDB entries
 
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