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: 3lir
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
1jizRCSB PDB    PDBbind166aa, >1jiz_B... at 95%
1rosRCSB PDB    PDBbind163aa, >1ros_B... at 99%
1z3jRCSB PDB    PDBbind159aa, >1z3j_A... at 99%
1rmzRCSB PDB    PDBbind159aa, >1rmz_A... at 99%
1uttRCSB PDB    PDBbind159aa, >1utt_A... at 99%
1utzRCSB PDB    PDBbind159aa, >1utz_B... at 99%
1ycmRCSB PDB    PDBbind159aa, >1ycm_A... at 99%
2hu6RCSB PDB    PDBbind159aa, >2hu6_A... at 99%
2k2gRCSB PDB    PDBbind165aa, >2k2g_A... at 95%
2w0dRCSB PDB    PDBbind164aa, >2w0d_D... at 95%
2wo8RCSB PDB    PDBbind164aa, >2wo8_D... at 98%
2wo9RCSB PDB    PDBbind164aa, >2wo9_D... at 98%
2woaRCSB PDB    PDBbind164aa, >2woa_D... at 98%
3ehxRCSB PDB    PDBbind158aa, >3ehx_A... at 100%
3ehyRCSB PDB    PDBbind158aa, >3ehy_A... at 100%
3f15RCSB PDB    PDBbind158aa, >3f15_A... at 100%
3f16RCSB PDB    PDBbind158aa, >3f16_A... at 100%
3f17RCSB PDB    PDBbind158aa, >3f17_A... at 100%
3f18RCSB PDB    PDBbind158aa, >3f18_A... at 100%
3f19RCSB PDB    PDBbind158aa, >3f19_A... at 100%
3f1aRCSB PDB    PDBbind158aa, >3f1a_A... at 100%
3likRCSB PDB    PDBbind159aa, >3lik_A... at 99%
3lilRCSB PDB    PDBbind159aa, >3lil_A... at 99%
3ljgRCSB PDB    PDBbind159aa, >3ljg_A... at 99%
3lk8RCSB PDB    PDBbind158aa, >3lk8_A... at 100%
3lkaRCSB PDB    PDBbind158aa, >3lka_A... at 100%
3n2uRCSB PDB    PDBbind158aa, >3n2u_A... at 100%
3n2vRCSB PDB    PDBbind158aa, >3n2v_A... at 100%
3nx7RCSB PDB    PDBbind158aa, >3nx7_A... at 100%
3ts4RCSB PDB    PDBbind159aa, >3ts4_A... at 99%
3tskRCSB PDB    PDBbind159aa, >3tsk_A... at 99%
4efsRCSB PDB    PDBbind159aa, >4efs_A... at 99%
4gqlRCSB PDB    PDBbind159aa, >4gql_A... at 99%
4gr0RCSB PDB    PDBbind159aa, >4gr0_A... at 99%
4gr3RCSB PDB    PDBbind159aa, >4gr3_A... at 99%
4gr8RCSB PDB    PDBbind152aa, >4gr8_A... 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 ID3lir
Complex TypeProtein-Ligand
PDBbind Subsetrefined set
Protein NameMacrophage metalloelastase, MMP12
Ligand NameEEC
EC.Number E.C.
Resolution 1.9(Å)
Affinity (Kd/Ki/IC50)Ki=119nM
Release Year2010
Protein/NA SequenceCheck fasta file
Primary Reference(2010) J.Biol.Chem. Vol. 285: pp. 35900-35909
Ligand Properties
Formula C22H26N4O8
Molecular Weight 474.464
Exact Mass 474.175
No. of atoms 60
No. of bonds 61
Polar Surface Area 201.92
LOGP Value 1.41      (Computed with XLOGP3)
1.94      (Computed with Open Babel)
Drug likenessNo. of Hydrogen Bond Donors: 3
No. of Hydrogen Bond Acceptors: 8
No. of Rotatable Bonds: 16
No. of Nitrogen and Oxygen Atoms: 12
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): P39900  
Entrez Gene IDNCBI Entrez Gene ID: 4321  
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 ©2007-2013    Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences