Receptor
PDB id Resolution Class Description Source Keywords
1X89 2.1 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF SIDEROCALIN (NGAL, LIPOCALIN 2) COMPLEX CARBOXYMYCOBACTIN S HOMO SAPIENS LIPOCALIN SIDEROPHORE ANTIMICROBIAL PROTEIN
Ref.: SIDEROCALIN (LCN 2) ALSO BINDS CARBOXYMYCOBACTINS, POTENTIALLY DEFENDING AGAINST MYCOBACTERIAL INFECTI THROUGH IRON SEQUESTRATION STRUCTURE V. 13 29 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CM1 A:200;
B:200;
C:200;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
801.661 C36 H51 Fe N5 O12 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FW4 2.3 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF SIDEROCALIN (NGAL, LIPOCALIN 2) COMPLEX FERRIC CATECHOL HOMO SAPIENS 8-STRANDED ANTI-PARALLEL BETA BARREL 310-HELIX GLYCOPROTEIPYRROLIDONE CARBOXYLIC ACID SECRETED TRANSPORT PROTEIN
Ref.: IRON TRAFFICS IN CIRCULATION BOUND TO A SIDEROCALIN (NGAL)-CATECHOL COMPLEX. NAT.CHEM.BIOL. V. 6 602 2010
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 3FW5 - MCT C7 H8 O2 Cc1ccc(c(c....
2 4ZHG Kd = 29 nM 4OL C34 H38 N8 O12 C1=CC(=O)N....
3 1L6M Kd = 7.9 nM DBH C7 H6 O4 c1cc(c(c(c....
4 4ZHF Kd = 22 nM 4OL C34 H38 N8 O12 C1=CC(=O)N....
5 4ZHH Kd = 13 nM SM 4OL n/a n/a
6 4ZHC Kd = 13 nM TC2 C26 H29 N5 O9 c1cc(c(c(c....
7 1QQS - DKA C10 H20 O2 CCCCCCCCCC....
8 1X89 - CM1 C36 H51 Fe N5 O12 C[C@H]1CC(....
9 3FW4 Kd = 0.4 nM CAQ C6 H6 O2 c1ccc(c(c1....
10 1X71 - FE DB1 n/a n/a
11 4ZHD - 4PU Pu [Pu+4]
12 1X8U - CM2 C35 H49 Fe N5 O12 c1ccc2c(c1....
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 4MVK - ACE VAL PHE PHE ALA GLU ASP NH2 n/a n/a
2 4IAX Kd = 0.273 nM LIZ C30 H45 N5 O13 S c1cc(ccc1C....
3 4IAW Kd = 0.234 nM LIZ C30 H45 N5 O13 S c1cc(ccc1C....
4 3DSZ Kd = 17.1 nM LIZ C30 H45 N5 O13 S c1cc(ccc1C....
5 3FW5 - MCT C7 H8 O2 Cc1ccc(c(c....
6 4ZHG Kd = 29 nM 4OL C34 H38 N8 O12 C1=CC(=O)N....
7 1L6M Kd = 7.9 nM DBH C7 H6 O4 c1cc(c(c(c....
8 4ZHF Kd = 22 nM 4OL C34 H38 N8 O12 C1=CC(=O)N....
9 4ZHH Kd = 13 nM SM 4OL n/a n/a
10 4ZHC Kd = 13 nM TC2 C26 H29 N5 O9 c1cc(c(c(c....
11 1QQS - DKA C10 H20 O2 CCCCCCCCCC....
12 1X89 - CM1 C36 H51 Fe N5 O12 C[C@H]1CC(....
13 3FW4 Kd = 0.4 nM CAQ C6 H6 O2 c1ccc(c(c1....
14 1X71 - FE DB1 n/a n/a
15 4ZHD - 4PU Pu [Pu+4]
16 1X8U - CM2 C35 H49 Fe N5 O12 c1ccc2c(c1....
17 6GR0 Kd = 88 pM F8W C34 H50 N6 O11 c1cc(c(cc1....
18 3CBC - DBS C10 H11 N O6 c1cc(c(c(c....
19 5NKN Kd = 120 pM LOC C22 H25 N O6 CC(=O)N[C@....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 4MVK - ACE VAL PHE PHE ALA GLU ASP NH2 n/a n/a
2 4IAX Kd = 0.273 nM LIZ C30 H45 N5 O13 S c1cc(ccc1C....
3 4IAW Kd = 0.234 nM LIZ C30 H45 N5 O13 S c1cc(ccc1C....
4 3DSZ Kd = 17.1 nM LIZ C30 H45 N5 O13 S c1cc(ccc1C....
5 3FW5 - MCT C7 H8 O2 Cc1ccc(c(c....
6 4ZHG Kd = 29 nM 4OL C34 H38 N8 O12 C1=CC(=O)N....
7 1L6M Kd = 7.9 nM DBH C7 H6 O4 c1cc(c(c(c....
8 4ZHF Kd = 22 nM 4OL C34 H38 N8 O12 C1=CC(=O)N....
9 4ZHH Kd = 13 nM SM 4OL n/a n/a
10 4ZHC Kd = 13 nM TC2 C26 H29 N5 O9 c1cc(c(c(c....
11 1QQS - DKA C10 H20 O2 CCCCCCCCCC....
12 1X89 - CM1 C36 H51 Fe N5 O12 C[C@H]1CC(....
13 3FW4 Kd = 0.4 nM CAQ C6 H6 O2 c1ccc(c(c1....
14 1X71 - FE DB1 n/a n/a
15 4ZHD - 4PU Pu [Pu+4]
16 1X8U - CM2 C35 H49 Fe N5 O12 c1ccc2c(c1....
17 6GR0 Kd = 88 pM F8W C34 H50 N6 O11 c1cc(c(cc1....
18 3CBC - DBS C10 H11 N O6 c1cc(c(c(c....
19 5NKN Kd = 120 pM LOC C22 H25 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CM1; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CM1 1 1
2 CM2 0.526012 0.922078
Similar Ligands (3D)
Ligand no: 1; Ligand: CM1; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FW4; Ligand: CAQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3fw4.bio3) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3FW4; Ligand: CAQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3fw4.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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