Receptor
PDB id Resolution Class Description Source Keywords
1ZB5 2.45 Å NON-ENZYME: SIGNAL_HORMONE RECOGNITION OF PEPTIDE LIGANDS BY SIGNALLING PROTEIN FROM PO MAMMARY GLAND (SPP-40): CRYSTAL STRUCTURE OF THE COMPLEX OFW ITH A PEPTIDE TRP-PRO-TRP AT 2.45A RESOLUTION SUS SCROFA PEPTIDIC LIGANDS SIGNALING PROTEIN SPP-40
Ref.: RECOGNITION OF PEPTIDE LIGANDS BY SIGNALLING PROTEI PORCINE MAMMARY GLAND (SPP-40): CRYSTAL STRUCTURE O COMPLEX OF SPP-40 WITH A PEPTIDE TRP-PRO-TRP AT 2.4 RESOLUTION TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG D:1;
 Part of Protein;
 none;
 submit data
408.404 n/a O=C(N...
TRP PRO TRP B:1;
C:1;
 Valid;
Valid;
 none;
none;
 submit data
487.56 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2DT3 2.28 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE COMPLEX FORMED BETWEEN GOAT SIGNALL PROTEIN AND THE HEXASACCHARIDE AT 2.28 A RESOLUTION CAPRA HIRCUS TIM BARREL SIGNALLING INVOLUTION MAMMARY GLAND SIGNALING
Ref.: CARBOHYDRATE-BINDING PROPERTIES OF GOAT SECRETORY GLYCOPROTEIN (SPG-40) AND ITS FUNCTIONAL IMPLICATIO STRUCTURES OF THE NATIVE GLYCOPROTEIN AND ITS FOUR WITH CHITIN-LIKE OLIGOSACCHARIDES ACTA CRYSTALLOGR.,SECT.D V. 63 437 2007
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 1ZB5 - TRP PRO TRP n/a n/a
2 2DSU - NDG NAG NAG n/a n/a
3 1ZBC - TRP PRO TRP n/a n/a
4 2DT0 - NAG NAG NAG n/a n/a
5 2DT1 - NAG NAG NAG NAG n/a n/a
6 2DT3 Kd = 18 uM NAG NAG NAG NAG NAG NAG n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 1ZB5 - TRP PRO TRP n/a n/a
2 2DSU - NDG NAG NAG n/a n/a
3 2DT3 Kd = 18 uM NAG NAG NAG NAG NAG NAG n/a n/a
50% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 5Y2B - NAG NAG NAG NAG NAG NAG NAG n/a n/a
2 6JAW Ki = 2.18 uM BBO C19 H20 N2 O3 c1cc2cccc3....
3 6JAX - GCS GCS GCS GCS GCS GCS GCS GCS n/a n/a
4 6JAV Ki = 1.72 uM BC0 C20 H19 Cl N4 S2 CN1Cc2c(c3....
5 6JAY Ki = 1.99 uM JUK C22 H22 N5 O4 c1cc(oc1)C....
6 1NWT - NAG NAG NAG NAG NDG NAG n/a n/a
7 1NWU - NAG NAG NAG NDG n/a n/a
8 1HJW - NAG NAG NAG NAG NAG n/a n/a
9 3WQV Kd = 6.2 uM GCS GCS GCS GCS GCS n/a n/a
10 3WQW - GCS GCS GCS GCS GCS n/a n/a
11 1WNO - NAG C8 H15 N O6 CC(=O)N[C@....
12 2A3C Kd = 43 uM PNX C13 H18 N4 O3 CC(=O)CCCC....
13 2A3A ic50 = 1500 uM TEP C7 H8 N4 O2 CN1c2c([nH....
14 1W9U Kd = 0.81 uM 0AR DPR HSE HIS UN1 n/a n/a
15 6KXN - NAG NAG n/a n/a
16 6KXL - NAG C8 H15 N O6 CC(=O)N[C@....
17 6KXM - NAG NAG n/a n/a
18 1ZB5 - TRP PRO TRP n/a n/a
19 2DSU - NDG NAG NAG n/a n/a
20 1ZBC - TRP PRO TRP n/a n/a
21 2DT0 - NAG NAG NAG n/a n/a
22 2DT1 - NAG NAG NAG NAG n/a n/a
23 2DT3 Kd = 18 uM NAG NAG NAG NAG NAG NAG n/a n/a
24 1WAW ic50 = 0.013 uM 0AR DPR HSE HIS UN1 n/a n/a
25 1WB0 ic50 = 4.5 uM VR0 MEA IAS IAS DAL n/a n/a
26 5Y2C - NAG NAG NAG NAG NAG n/a n/a
27 4WKH - NAG NAG n/a n/a
28 1HKK ic50 = 40 nM NAA AMI NAA n/a n/a
29 4WK9 - NAG NAG n/a n/a
30 5NRF ic50 = 163 nM 95Q C22 H27 Cl N6 c1ccc(cc1)....
31 4WKF - NAG NAG n/a n/a
32 6JK6 Kd = 1.12 uM BV0 C24 H25 N6 O3 CC1=CC=CN2....
33 6ZE8 ic50 = 23 nM QGB C19 H27 Cl N6 O C[C@H]1CN(....
34 5NR8 ic50 = 175 nM 95N C16 H23 Br N6 CN(CCc1ccc....
35 5NRA ic50 = 123 nM 95K C19 H29 Br N6 CC(C)CN(CC....
36 6JJR Ki = 0.049 uM BU0 C27 H25 N5 O2 C[C@@H](c1....
37 3RM8 ic50 = 0.7 uM RM8 C19 H22 N4 Cc1c(c2ccc....
38 2YBT ic50 = 20 uM DW0 C17 H20 N8 O4 Cn1cnc2c1C....
39 3RM4 Kd = 1.69 uM 3RM C14 H19 Br N6 O c1cc(ccc1O....
40 3RM9 Kd = 17 uM 613 C11 H15 Cl N4 [H]/N=C(N)....
41 2YBU Ki = 0.42 uM CX9 C16 H18 N8 O4 Cn1cnc2c1C....
42 3RME ic50 = 22 uM RME C17 H22 N6 O3 Cc1ccnc(c1....
43 3FY1 - NAA AMI NA1 n/a n/a
44 4P8V Kd = 204 uM NAG NAG n/a n/a
45 4AY1 - NAG NAG NAG NAG n/a n/a
46 4P8X Kd = 0.04 uM NAG NAG NAG NAG NAG NAG n/a n/a
47 4R5E Kd = 0.000000064 M AO3 C25 H42 N4 O14 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TRP PRO TRP; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 TRP PRO TRP 1 1
2 ALA VAL PRO TRP 0.73913 0.912281
3 MET TYR TRP TYR PRO TYR 0.566667 0.828125
4 MDL 0.556604 0.777778
5 ASN GLN DPR TRP GLN 0.552632 0.862069
6 GLY SER ASP PRO TRP LYS 0.547009 0.83871
7 SER PRO LEU ASP SER LEU TRP TRP ILE 0.515625 0.791045
8 SER TRP PHE PRO 0.509091 0.883333
9 TYR PRO TYR 0.505376 0.877193
10 HIS PRO PHE 0.504951 0.927273
11 PHE SER ASP PRO TRP GLY GLY 0.5 0.854839
12 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.492424 0.8125
13 ASN ASP TRP LEU LEU PRO SER TYR 0.489209 0.757143
14 ALA SER LEU ASN LEU PRO ALA VAL SER TRP 0.474453 0.776119
15 ALA LEU TRP GLY PRO ASP PRO ALA ALA ALA 0.470588 0.83871
16 TRP GLU TYR ILE PRO ASN VAL 0.467626 0.791045
17 ALA PRO ALA TRP LEU PHE GLU ALA 0.466667 0.883333
18 ALA TRP VAL ILE PRO ALA 0.464912 0.833333
19 ALA GLN TRP GLY PRO ASP PRO ALA ALA ALA 0.464286 0.866667
20 GLY GLU GLU TRP GLY PRO TRP VAL NH2 0.464 0.898305
21 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.457143 0.883333
22 PCA GLN TRP 0.457143 0.767857
23 MET TRP ARG PRO TRP 0.454545 0.761194
24 ARG PHE PRO LEU THR PHE GLY TRP 0.452703 0.746479
25 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.45 0.883333
26 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.44898 0.791045
27 LYS TRP 0.447917 0.763636
28 PCA ASN TRP 0.447619 0.711864
29 TRP GLU GLU LEU 0.446602 0.694915
30 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.444444 0.779412
31 ACE TRP ARG VAL PRO 0.442623 0.8
32 ARG TYR PRO LEU THR PHE GLY TRP 0.441558 0.726027
33 PCA LYS TRP 0.440367 0.807018
34 LEU LEU TRP ALA GLY PRO MET ALA VAL 0.438849 0.8
35 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.437909 0.742857
36 PRO GLY LEU TRP 0.4375 0.766667
37 MET HIS PRO ALA GLN THR SER GLN TRP 0.437086 0.722222
38 DPN PRO ARG 0.429907 0.783333
39 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.428571 0.746269
40 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.426573 0.702703
41 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.425743 0.824561
42 ASP TRP ASN 0.425743 0.661017
43 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.423077 0.776119
44 ACE GLU TRP TRP TRP 0.421569 0.719298
45 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.420382 0.757143
46 ACE PRO TRP ALA THR CYS ASP SER NH2 0.419118 0.764706
47 LEU LEU TRP ASN GLY PRO ILE ALA VAL 0.41844 0.8125
48 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.417808 0.753623
49 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.414634 0.726027
50 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.414013 0.828125
51 ACE PRO ALA PRO PHE 0.413462 0.827586
52 LYS TRP LYS 0.413462 0.818182
53 LEU LEU TRP ASN GLY PRO MET GLN VAL 0.412162 0.776119
54 PRO SER ARG TRP 0.411765 0.69697
55 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.407895 0.84127
56 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.407895 0.742857
57 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.407407 0.726027
58 LYS PRO LYS 0.40625 0.851852
59 GLU ASP ASN ASP TRP ASN 0.405941 0.661017
60 ACE PRO ALA PRO TYR 0.40566 0.774194
61 LEU LEU TRP ASN GLY PRO MET ALA VAL 0.405405 0.776119
62 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.405063 0.693333
63 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.403846 0.828125
64 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.401198 0.706667
Similar Ligands (3D)
Ligand no: 1; Ligand: TRP PRO TRP; 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 : 2DT3; Ligand: NAG NAG NAG NAG NAG NAG; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 2dt3.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 6JMN BV0 39.8892
APoc FAQ
Feedback