Receptor
PDB id Resolution Class Description Source Keywords
6DQU 1.65 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF HAEMOPHILUS INFLUENZAE OPPA COMPLEX WIT HAEMOPHILUS INFLUENZAE (STRAIN 86-028NORGANISM_TAXID: 281310 SUBSTRATE-BINDING PROTEIN ABC TRANSPORTER PEPTIDE BINDING
Ref.: OLIGOPEPTIDE-BINDING PROTEIN FROM NONTYPEABLEHAEMOP INFLUENZAEHAS LIGAND-SPECIFIC SITES TO ACCOMMODATE AND HEME IN THE BINDING POCKET. J. BIOL. CHEM. V. 294 1070 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLY ILE ILE ASN THR LEU B:1;
 Valid;
 none;
 submit data
629.756 n/a O=C([...
SO4 A:601;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6DQU 1.65 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF HAEMOPHILUS INFLUENZAE OPPA COMPLEX WIT HAEMOPHILUS INFLUENZAE (STRAIN 86-028NORGANISM_TAXID: 281310 SUBSTRATE-BINDING PROTEIN ABC TRANSPORTER PEPTIDE BINDING
Ref.: OLIGOPEPTIDE-BINDING PROTEIN FROM NONTYPEABLEHAEMOP INFLUENZAEHAS LIGAND-SPECIFIC SITES TO ACCOMMODATE AND HEME IN THE BINDING POCKET. J. BIOL. CHEM. V. 294 1070 2019
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 6DQT - LEU GLY GLY n/a n/a
2 6DTG - TYR LEU GLY ALA ASN GLY n/a n/a
3 6DQR - MET GLY GLY n/a n/a
4 6DTH - ARG PRO PRO GLY PHE n/a n/a
5 6DQQ - ALA ALA ALA ALA n/a n/a
6 6DQU - GLY ILE ILE ASN THR LEU n/a n/a
7 6DTF - LYS LYS LYS n/a n/a
70% Homology Family (40)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 1B5H Kd = 0.97 uM LYS DPP LYS n/a n/a
2 1B3G Kd = 200 nM LYS ILE LYS n/a n/a
3 1B40 Kd = 53 nM LYS PHE LYS n/a n/a
4 1JET Kd = 56 nM LYS ALA LYS n/a n/a
5 1B5I Kd = 90 nM LYS ASN LYS n/a n/a
6 1B5J Kd = 37 nM LYS GLN LYS n/a n/a
7 2OLB Kd = 2900 nM LYS LYS LYS n/a n/a
8 1B6H Kd = 0.015 uM LYS NVA LYS n/a n/a
9 1B7H Kd = 0.0095 uM LYS NLE LYS n/a n/a
10 1B0H Kd = 0.2 uM LYS ALN LYS n/a n/a
11 1B46 Kd = 5200 nM LYS PRO LYS n/a n/a
12 1B4Z Kd = 5900 nM LYS ASP LYS n/a n/a
13 1B3L Kd = 1300 nM LYS GLY LYS n/a n/a
14 1QKA Kd = 1200 nM LYS ARG LYS n/a n/a
15 1B3F Kd = 130 nM LYS HIS LYS n/a n/a
16 1B52 Kd = 76 nM LYS THR LYS n/a n/a
17 1OLA - VAL LYS PRO GLY n/a n/a
18 1B2H Kd = 29 uM LYS ORN LYS n/a n/a
19 1B4H Kd = 3.44 uM LYS DAB LYS n/a n/a
20 1B9J Kd = 1100 nM LYS LEU LYS n/a n/a
21 1OLC Kd = 2.7 uM LYS LYS LYS ALA n/a n/a
22 1B3H Kd = 0.62 uM LYS ALC LYS n/a n/a
23 1JEU Kd = 150 nM LYS GLU LYS n/a n/a
24 2RKM Ki = 125 uM LYS LYS n/a n/a
25 1B51 Kd = 43 nM LYS SER LYS n/a n/a
26 1B58 Kd = 260 nM LYS TYR LYS n/a n/a
27 1JEV Kd = 130 nM LYS TRP LYS n/a n/a
28 1QKB Kd = 45 nM LYS VAL LYS n/a n/a
29 1B1H Kd = 0.093 uM LYS HPE LYS n/a n/a
30 1B32 Kd = 79 nM LYS MET LYS n/a n/a
31 1B05 Kd = 75 nM LYS CYS LYS n/a n/a
32 6DQT - LEU GLY GLY n/a n/a
33 6DTG - TYR LEU GLY ALA ASN GLY n/a n/a
34 6DQR - MET GLY GLY n/a n/a
35 6DTH - ARG PRO PRO GLY PHE n/a n/a
36 6DQQ - ALA ALA ALA ALA n/a n/a
37 6DQU - GLY ILE ILE ASN THR LEU n/a n/a
38 6DTF - LYS LYS LYS n/a n/a
39 3TCG Kd = 1.36 uM LYS GLY GLU n/a n/a
40 2Z23 - LYS LYS LYS n/a n/a
50% Homology Family (41)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 families.
1 3O9P Kd = 0.3 uM MHI C15 H26 N4 O8 C[C@@H](C(....
2 1B5H Kd = 0.97 uM LYS DPP LYS n/a n/a
3 1B3G Kd = 200 nM LYS ILE LYS n/a n/a
4 1B40 Kd = 53 nM LYS PHE LYS n/a n/a
5 1JET Kd = 56 nM LYS ALA LYS n/a n/a
6 1B5I Kd = 90 nM LYS ASN LYS n/a n/a
7 1B5J Kd = 37 nM LYS GLN LYS n/a n/a
8 2OLB Kd = 2900 nM LYS LYS LYS n/a n/a
9 1B6H Kd = 0.015 uM LYS NVA LYS n/a n/a
10 1B7H Kd = 0.0095 uM LYS NLE LYS n/a n/a
11 1B0H Kd = 0.2 uM LYS ALN LYS n/a n/a
12 1B46 Kd = 5200 nM LYS PRO LYS n/a n/a
13 1B4Z Kd = 5900 nM LYS ASP LYS n/a n/a
14 1B3L Kd = 1300 nM LYS GLY LYS n/a n/a
15 1QKA Kd = 1200 nM LYS ARG LYS n/a n/a
16 1B3F Kd = 130 nM LYS HIS LYS n/a n/a
17 1B52 Kd = 76 nM LYS THR LYS n/a n/a
18 1OLA - VAL LYS PRO GLY n/a n/a
19 1B2H Kd = 29 uM LYS ORN LYS n/a n/a
20 1B4H Kd = 3.44 uM LYS DAB LYS n/a n/a
21 1B9J Kd = 1100 nM LYS LEU LYS n/a n/a
22 1OLC Kd = 2.7 uM LYS LYS LYS ALA n/a n/a
23 1B3H Kd = 0.62 uM LYS ALC LYS n/a n/a
24 1JEU Kd = 150 nM LYS GLU LYS n/a n/a
25 2RKM Ki = 125 uM LYS LYS n/a n/a
26 1B51 Kd = 43 nM LYS SER LYS n/a n/a
27 1B58 Kd = 260 nM LYS TYR LYS n/a n/a
28 1JEV Kd = 130 nM LYS TRP LYS n/a n/a
29 1QKB Kd = 45 nM LYS VAL LYS n/a n/a
30 1B1H Kd = 0.093 uM LYS HPE LYS n/a n/a
31 1B32 Kd = 79 nM LYS MET LYS n/a n/a
32 1B05 Kd = 75 nM LYS CYS LYS n/a n/a
33 6DQT - LEU GLY GLY n/a n/a
34 6DTG - TYR LEU GLY ALA ASN GLY n/a n/a
35 6DQR - MET GLY GLY n/a n/a
36 6DTH - ARG PRO PRO GLY PHE n/a n/a
37 6DQQ - ALA ALA ALA ALA n/a n/a
38 6DQU - GLY ILE ILE ASN THR LEU n/a n/a
39 6DTF - LYS LYS LYS n/a n/a
40 3TCG Kd = 1.36 uM LYS GLY GLU n/a n/a
41 2Z23 - LYS LYS LYS n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLY ILE ILE ASN THR LEU; Similar ligands found: 41
No: Ligand ECFP6 Tc MDL keys Tc
1 GLY ILE ILE ASN THR LEU 1 1
2 SER LEU TYR ASN THR ILE ALA THR LEU 0.509434 0.846154
3 SER LEU ALA ASN THR VAL ALA THR LEU 0.494737 0.913043
4 GLY ILE LEU GLY LEU VAL PHE THR LEU 0.490566 0.877551
5 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.489583 0.918367
6 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.485981 0.843137
7 VAL GLY ILE THR ASN VAL ASP LEU 0.485149 0.978261
8 ALA THR LYS ILE ASP ASN LEU ASP 0.475728 0.918367
9 THR ILE THR SER 0.473684 0.891304
10 FME TYR PHE ILE ASN ILE LEU THR LEU 0.461538 0.741379
11 THR LYS THR ALA THR ILE ASN ALA SER 0.460784 0.897959
12 LYS VAL ILE THR PHE ILE ASP LEU 0.45045 0.862745
13 THR LEU ILE ASP LEU THR GLU LEU ILE 0.44898 0.891304
14 ALA SER ASN GLU ASN ILE GLU THR MET 0.446602 0.811321
15 ALA LEU GLY ILE GLY ILE LEU THR VAL 0.442105 0.934783
16 ALA LEU TYR ASN THR ALA ALA ALA LEU 0.436893 0.784314
17 SER LEU PHE ASN THR VAL ALA THR LEU 0.432432 0.857143
18 ILE LEU ASN ALA MET ILE THR LYS ILE 0.432432 0.865385
19 SER LEU TYR ASN THR VAL ALA THR LEU 0.432432 0.807692
20 LYS ASN LEU 0.432099 0.833333
21 GLY ILE ASP ASP GLY MET ASN LEU ASN ILE 0.432099 0.826087
22 SER LEU TYR ASN VAL VAL ALA THR LEU 0.428571 0.807692
23 SER ILE ILE ASN PHE GLU LYS LEU 0.426087 0.846154
24 ALA ALA GLY ILE GLY ILE LEU THR VAL 0.424242 0.934783
25 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.418367 0.78
26 ALA ASP LYS ILE ASP ASN LEU ASP 0.417476 0.857143
27 GLU ILE ILE ASN PHE GLU LYS LEU 0.417391 0.788462
28 ASP GLU THR ASN LEU 0.416667 0.87234
29 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.416 0.741379
30 LEU ALA GLY ILE GLY ILE LEU THR VAL 0.415842 0.934783
31 TYR ASP GLN ILE LEU 0.415842 0.730769
32 ALA LEU ALA GLY ILE GLY ILE LEU THR VAL 0.415842 0.934783
33 ALA LEU LYS ILE ASP ASN LEU ASP 0.413462 0.857143
34 LEU LYS THR LYS LEU LEU 0.413043 0.836735
35 ASN SER THR LEU GLN 0.408602 0.893617
36 PHE LEU THR GLY ILE GLY ILE ILE THR VAL 0.407407 0.916667
37 LYS THR LYS LEU LEU 0.406593 0.836735
38 ASP TYR ILE ASN THR ASN VAL LEU PRO 0.406504 0.676923
39 ILE ILE SER ALA VAL VAL GLY ILE LEU 0.401961 0.913043
40 ILE ASN PHE ASP PHE ASN THR ILE 0.401961 0.803922
41 SER ASP LYS ILE ASP ASN LEU ASP 0.401869 0.88
Similar Ligands (3D)
Ligand no: 1; Ligand: GLY ILE ILE ASN THR LEU; 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 : 6DQU; Ligand: GLY ILE ILE ASN THR LEU; 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: 6dqu.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
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