Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CAQ A:180;
C:180;
Valid;
Valid;
none;
none;
Kd = 0.4 nM
110.111 C6 H6 O2 c1ccc...
CL A:183;
A:187;
A:188;
A:189;
A:190;
B:180;
B:181;
C:192;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
FE A:179;
B:179;
C:179;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
55.845 Fe [Fe+3...
GOL A:184;
A:185;
A:186;
C:185;
C:186;
C:187;
C:188;
C:189;
C:190;
C:191;
C:3731;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NA A:181;
A:182;
C:181;
C:182;
C:183;
C:184;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
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: CAQ; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 CAQ 1 1
2 2AF 0.526316 0.6
3 JZ0 0.5 0.722222
4 FP2 0.5 0.619048
5 5VL 0.5 0.75
6 HTS 0.5 0.714286
7 2BR 0.5 0.619048
8 6X8 0.5 0.619048
9 2CH 0.5 0.619048
10 PYG 0.421053 0.85
11 IP0 0.416667 0.65
12 0R0 0.416667 0.619048
13 NK 0.416667 0.736842
14 JZ3 0.416667 0.75
15 JZ1 0.416667 0.619048
16 SAL 0.4 0.681818
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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