Receptor
PDB id Resolution Class Description Source Keywords
1QQS 2.4 Å NON-ENZYME: TRANSPORT NEUTROPHIL GELATINASE ASSOCIATED LIPOCALIN HOMODIMER HOMO SAPIENS NEUTROPHIL LIPOCALIN SIGNAL PROTEIN GLYCOPROTEIN SUGAR BIPROTEIN
Ref.: LIGAND PREFERENCE INFERRED FROM THE STRUCTURE OF NE GELATINASE ASSOCIATED LIPOCALIN BIOCHEMISTRY V. 39 1935 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DKA A:181;
Valid;
none;
submit data
172.265 C10 H20 O2 CCCCC...
NAG NAG MAN A:178;
Part of Protein;
none;
submit data n/a n/a n/a n/a
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 209 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 250 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 204 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
Ligand no: 1; Ligand: DKA; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 EW8 1 1
3 TDA 1 1
4 F15 1 1
5 PLM 1 1
6 STE 1 1
7 X90 1 1
8 DAO 1 1
9 KNA 1 1
10 DCR 1 1
11 F23 1 1
12 11A 1 1
13 DKA 1 1
14 OCA 0.956522 1
15 SHV 0.833333 0.952381
16 KTC 0.793103 0.875
17 AZ1 0.73913 0.64
18 6NA 0.72 0.904762
19 ELA 0.71875 0.954545
20 OLA 0.71875 0.954545
21 NER 0.71875 0.954545
22 VCA 0.666667 0.954545
23 PAM 0.666667 0.954545
24 PML 0.625 0.6
25 3LA 0.606061 0.8
26 LEA 0.6 0.809524
27 MYZ 0.588235 0.909091
28 12H 0.586207 0.615385
29 ODD 0.567568 0.913043
30 BRC 0.566667 0.666667
31 14V 0.555556 0.740741
32 M12 0.545455 0.869565
33 14U 0.542857 0.703704
34 EIC 0.538462 0.913043
35 EOD 0.538462 0.7
36 D0G 0.5 0.954545
37 BMJ 0.5 0.954545
38 BNV 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 HXD 0.459459 0.807692
43 56S 0.459459 0.653846
44 ODT 0.452381 0.782609
45 3X1 0.444444 0.818182
46 LNL 0.44186 0.826087
47 9J6 0.441176 0.666667
48 OOA 0.441176 0.76
49 CUY 0.435897 0.68
50 6UL 0.435897 0.68
51 CNS 0.435897 0.68
52 5UF 0.432432 0.807692
53 243 0.428571 0.807692
54 1QW 0.418605 0.606061
55 GYM 0.418605 0.606061
56 O8N 0.413793 0.75
57 1DO 0.413793 0.75
58 PL3 0.413793 0.75
59 OC9 0.413793 0.75
60 DE1 0.413793 0.75
61 F09 0.413793 0.75
62 T25 0.403846 0.677419
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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