Receptor
PDB id Resolution Class Description Source Keywords
2Q8Y 2 Å EC: 4.2.-.- STRUCTURAL INSIGHT INTO THE ENZYMATIC MECHANISM OF THE PHOPH LYASE SALMONELLA ENTERITIDIS ALPHA/BETA FOLD LYASE-TRANSFERASE COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO THE ENZYMATIC MECHANISM OF PATHOGENIC MAPK PHOSPHOTHREONINE LYASE MOL.CELL V. 28 899 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLN TYR PHE MET TPO GLU PTR VAL ALA B:215;
Valid;
none;
Kd = 102 uM
1249.15 n/a S(CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Q8Y 2 Å EC: 4.2.-.- STRUCTURAL INSIGHT INTO THE ENZYMATIC MECHANISM OF THE PHOPH LYASE SALMONELLA ENTERITIDIS ALPHA/BETA FOLD LYASE-TRANSFERASE COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO THE ENZYMATIC MECHANISM OF PATHOGENIC MAPK PHOSPHOTHREONINE LYASE MOL.CELL V. 28 899 2007
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2Z8P - GLY GLU ALA TPO VAL PTR ALA n/a n/a
2 2Q8Y Kd = 102 uM GLN TYR PHE MET TPO GLU PTR VAL ALA n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2Z8P - GLY GLU ALA TPO VAL PTR ALA n/a n/a
2 2Q8Y Kd = 102 uM GLN TYR PHE MET TPO GLU PTR VAL ALA n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2Z8P - GLY GLU ALA TPO VAL PTR ALA n/a n/a
2 2Q8Y Kd = 102 uM GLN TYR PHE MET TPO GLU PTR VAL ALA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLN TYR PHE MET TPO GLU PTR VAL ALA; Similar ligands found: 58
No: Ligand ECFP6 Tc MDL keys Tc
1 GLN TYR PHE MET TPO GLU PTR VAL ALA 1 1
2 GLN SER TYR TPO VAL 0.489362 0.794118
3 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.48538 0.726027
4 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.479769 0.753247
5 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.477707 0.701493
6 ASP PHE GLU LYS GLU GLY TYR SER LEU 0.469136 0.742857
7 GLU LEU LYS TPO GLU ARG TYR 0.469136 0.780822
8 TYR ALA GLY SEP TPO ASP GLU ASN 0.463415 0.838235
9 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.461111 0.714286
10 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.453988 0.753623
11 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.444444 0.708333
12 GLU ARG GLU SEP GLU PHE ASP ILE GLU ASP 0.443787 0.712329
13 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.440678 0.653846
14 GLU GLN TYR LYS PHE TYR SER VAL 0.43871 0.7
15 ASP GLU PTR GLU ASN VAL ASP 0.436242 0.75
16 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.435897 0.742424
17 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.432749 0.736111
18 LEU GLU PHE GLN GLY 0.429577 0.636364
19 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.428571 0.761194
20 VAL GLN GLN GLU SER SER PHE VAL MET 0.427632 0.705882
21 GLU ASN LEU TYR PHE GLN 0.426667 0.676471
22 LYS MET ASP SEP PHE LEU ASP MET GLN LEU 0.426035 0.826087
23 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.425926 0.652174
24 SER LEU ARG PHE LEU TYR GLU GLY 0.42236 0.712329
25 GLU LEU ARG ARG LYS MET MET TYR MET 0.42236 0.712329
26 ALA GLU THR PHE TYR VAL ASP GLY 0.421053 0.686567
27 ASP PHE GLU ASP TYR GLU PHE ASP 0.42069 0.723077
28 LEU THR GLU PTR VAL ALA THR ARG 0.41958 0.776119
29 GLY GLU ALA TPO VAL PTR ALA 0.419355 0.833333
30 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.419355 0.759494
31 THR ASN GLU PHE TYR ALA 0.418919 0.686567
32 GLU LEU LYS ARG LYS MET ILE TYR MET 0.417647 0.689189
33 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.414201 0.680556
34 ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.414013 0.735294
35 ACE PTR GLU GLU GLY 0.413043 0.815385
36 SEP GLN GLU PTR 0.412587 0.772727
37 ACE PTR GLU GLU ILE GLU 0.412587 0.772727
38 TYR GLY GLY PHE MET 0.412162 0.772727
39 GLU THR VAL ARG PHE GLN SER ASP 0.412121 0.616438
40 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.412088 0.675325
41 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.409357 0.680556
42 SER ASP PTR MET ASN MET THR PRO 0.409357 0.794872
43 ACE PTR GLU GLU ILE ACE 0.408451 0.757576
44 ACE GLU ASN LEU TYR PHE GLN SER GLY THR 0.407643 0.691176
45 GLU THR PHE TYR VAL ASP GLY 0.406452 0.746269
46 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.405063 0.701493
47 PHE TYR ARG ALA LEU MET 0.404908 0.732394
48 ASP SEP TYR GLU VAL LEU ASP LEU 0.404762 0.80597
49 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.404624 0.697368
50 GLU LEU ASN ARG LYS MET ILE TYR MET 0.404494 0.684211
51 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.403727 0.705882
52 GLU VAL PTR GLU SER PRO 0.403727 0.74026
53 ASN LYS PTR GLY ASN CA 0.401316 0.779412
54 FME TYR PHE ILE ASN ILE LEU THR LEU 0.401198 0.753623
55 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.401163 0.735294
56 ASP ALA GLU PHE ARG HIS ASP 0.4 0.6
57 SER PTR VAL ASN VAL GLN ASN 0.4 0.782609
58 GLY ALA GLN THR PHE TYR VAL ASP GLY ALA 0.4 0.746269
Similar Ligands (3D)
Ligand no: 1; Ligand: GLN TYR PHE MET TPO GLU PTR VAL ALA; 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 : 2Q8Y; Ligand: GLN TYR PHE MET TPO GLU PTR VAL ALA; 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: 2q8y.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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