Receptor
PDB id Resolution Class Description Source Keywords
5IQN 1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE E. COLI TYPE 1 PILUS SUBUNIT FIMG ( VARIANT WITH SUBSTITUTION Q134E; N-TERMINAL FIMG RESIDUES 1T RUNCATED) IN COMPLEX WITH THE DONOR STRAND PEPTIDE DSF_SRI ESCHERICHIA COLI K-12 COMPLEX PROTEIN FIMGT CELL ADHESION
Ref.: ACCELERATING THE ASSOCIATION OF THE MOST STABLE PROTEIN-LIGAND COMPLEX BY MORE THAN TWO ORDERS OF M ANGEW.CHEM.INT.ED.ENGL. V. 55 9350 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SER ARG ILE ARG ILE ARG GLY TYR VAL ARG F:1;
B:1;
Valid;
Valid;
Atoms found MORE than expected: % Diff = 1.122;
Atoms found MORE than expected: % Diff = 1.333;
submit data
1279.56 n/a O=C([...
CO A:201;
G:201;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.933 Co [Co+2...
EDO G:202;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5IQN 1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE E. COLI TYPE 1 PILUS SUBUNIT FIMG ( VARIANT WITH SUBSTITUTION Q134E; N-TERMINAL FIMG RESIDUES 1T RUNCATED) IN COMPLEX WITH THE DONOR STRAND PEPTIDE DSF_SRI ESCHERICHIA COLI K-12 COMPLEX PROTEIN FIMGT CELL ADHESION
Ref.: ACCELERATING THE ASSOCIATION OF THE MOST STABLE PROTEIN-LIGAND COMPLEX BY MORE THAN TWO ORDERS OF M ANGEW.CHEM.INT.ED.ENGL. V. 55 9350 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5IQN - SER ARG ILE ARG ILE ARG GLY TYR VAL ARG n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5IQN - SER ARG ILE ARG ILE ARG GLY TYR VAL ARG n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5IQN - SER ARG ILE ARG ILE ARG GLY TYR VAL ARG n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SER ARG ILE ARG ILE ARG GLY TYR VAL ARG; Similar ligands found: 110
No: Ligand ECFP6 Tc MDL keys Tc
1 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 1 1
2 ARG GLY TYR VAL TYR GLN GLY LEU 0.590551 0.857143
3 SER GLU LEU GLU ILE LYS ARG TYR 0.589147 0.951613
4 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.580882 0.873016
5 SER ARG TYR TRP ALA ILE ARG THR ARG 0.5625 0.84058
6 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.551471 0.887097
7 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.547445 0.887097
8 ARG TYR GLY PHE VAL ALA ASN PHE 0.540741 0.859375
9 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.538462 0.859375
10 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.536765 0.934426
11 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.536232 0.857143
12 ALA THR VAL ARG THR TYR SER CYS 0.53125 0.903226
13 SER GLU ILE GLU PHE ALA ARG LEU 0.522388 0.885246
14 LEU GLU LYS ALA ARG GLY SER THR TYR 0.513699 0.967742
15 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.507353 0.873016
16 GLU LEU LYS ARG LYS MET ILE TYR MET 0.507143 0.833333
17 SER SER ILE GLU PHE ALA ARG LEU 0.5 0.901639
18 LEU GLY TYR GLY PHE VAL ASN TYR ILE 0.496296 0.765625
19 GLY GLY LYS LYS ARG TYR LYS LEU 0.496063 0.887097
20 GLY GLY LYS LYS LYS TYR ARG LEU 0.496063 0.887097
21 GLY GLY ARG LYS LYS TYR LYS LEU 0.496063 0.887097
22 ARG GLY TYR LEU TYR GLN GLY LEU 0.492424 0.857143
23 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.485714 0.765625
24 ASP ARG VAL TYR ILE HIS PRO PHE 0.484663 0.75
25 ALA ARG THR GLU LEU TYR ARG SER LEU 0.478261 0.967213
26 GLU LEU ASN ARG LYS MET ILE TYR MET 0.47651 0.850746
27 SER ASP TYR GLN ARG LEU 0.47619 0.885246
28 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.475309 0.773333
29 SER SER TYR ARG ARG PRO VAL GLY ILE 0.473684 0.833333
30 ACE ALA ARG THR GLU VAL TYR NH2 0.473282 0.901639
31 SER SER VAL ILE GLY VAL TRP TYR LEU 0.472973 0.724638
32 ARG GLY TYR VAL TYR ESC GLY LEU GAL GLA 0.46988 0.819444
33 PHE ARG TYR LEU GLY 0.469231 0.857143
34 GLY ILE LEU GLY PHE VAL PHE THR LEU 0.466165 0.730159
35 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.464968 0.852941
36 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.461538 0.885246
37 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.460432 0.75
38 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.456954 0.852941
39 SER ILE ILE GLY PHE GLU LYS LEU 0.456522 0.774194
40 GLY VAL TYR ASP GLY ARG GLU HIS THR VAL 0.454545 0.852941
41 TYR HIS SEP VAL VAL ARG TYR ALA 0.450331 0.723684
42 DTY ILE ARG LEU LPD 0.45 0.736111
43 MET LEU ILE TYR SER MET TRP GLY LYS 0.447205 0.716216
44 LEU ALA ILE TYR SER 0.443548 0.737705
45 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.443038 0.771429
46 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.442308 0.808219
47 GLY ILE LEU GLY LEU VAL PHE THR LEU 0.441176 0.754098
48 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.44 0.823529
49 TYR GLY GLY PHE LEU 0.44 0.703125
50 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.439024 0.72973
51 ARG ARG GLY ILE NH2 0.438596 0.737705
52 GLU ARG GLY MET THR 0.436508 0.738462
53 GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG 0.436242 0.887097
54 SER SER VAL VAL GLY VAL TRP TYR LEU 0.435374 0.710145
55 GLY ARG PHE ALA ALA ALA ILE ALA LYS 0.433824 0.806452
56 SER GLY ARG GLY LYS NH2 0.433628 0.786885
57 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.433333 0.681159
58 ARG ARG LEU ILE PHE NH2 0.430769 0.770492
59 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.430464 0.783784
60 ARG ILE PHE SER 0.429688 0.803279
61 VAL LYS VAL VAL ALA LYS LYS TYR ARG ASN 0.428571 0.873016
62 TYR PRO LYS ARG ILE ALA 0.428571 0.75
63 ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR 0.425 0.780822
64 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.42446 0.71875
65 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.424242 0.76
66 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.423611 0.809524
67 ARG HIS ARG MLY VAL LEU ARG ASP TYR 0.423077 0.736842
68 TYR VAL ASP GLY ALA 0.422764 0.725806
69 PHE TYR ARG TYR GLY PHE VAL ALA ASN PHE 0.422535 0.8
70 PHE TYR ARG ALA LEU MET 0.422535 0.776119
71 SER ARG LYS ILE ASP ASN LEU ASP 0.421429 0.857143
72 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.421053 0.825397
73 TYR GLY GLY PHE MET 0.418605 0.647059
74 GLU LEU LYS TPO GLU ARG TYR 0.417808 0.826087
75 ILE GLN GLN SER ILE GLU ARG ILE 0.416667 0.836066
76 ALA ARG THR MLY GLN THR ALA ARG TYR 0.416667 0.84058
77 ARG PRO MET THR TYR LYS GLY ALA LEU 0.416667 0.753247
78 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.416667 0.765625
79 ASP GLU LEU GLU ILE LYS ALA TYR 0.415493 0.774194
80 ARG ABA VAL ILE PHE ALA ASN ILE 0.415493 0.822581
81 TYR ASP GLN ILE LEU 0.415385 0.737705
82 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.414474 0.763889
83 GLU LEU ARG ARG LYS MET MET TYR MET 0.414286 0.833333
84 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.413793 0.75
85 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.41358 0.805556
86 SER SER ARG LYS GLU TYR TYR ALA 0.412214 0.8125
87 SER LEU TYR ASN THR ILE ALA THR LEU 0.410072 0.806452
88 GLY GLY LYS LYS LYS TYR LYS LEU 0.409449 0.774194
89 GLU THR VAL ARG PHE GLN SER ASP 0.409396 0.885246
90 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.408537 0.666667
91 TYR SER THR CYS TYR PHE ILE MET 0.408451 0.701493
92 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.408284 0.77027
93 ALA ILE ARG SER 0.40678 0.754098
94 THR ILE MET MET GLN ARG GLY 0.406015 0.8
95 SER LEU TYR LEU THR VAL ALA THR LEU 0.406015 0.754098
96 GLU THR PHE TYR VAL ASP GLY 0.405797 0.777778
97 PHQ LEU VAL ARG TYR 0.405594 0.830769
98 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.404494 0.763158
99 SER PTR VAL ASN VAL GLN ASN 0.404412 0.724638
100 PTR LEU ARG VAL ALA 0.404412 0.764706
101 ARG ABA PHE ILE PHE ALA ASN ILE 0.404255 0.78125
102 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.402685 0.8125
103 ARG ARG GLY LEU NH2 0.401709 0.737705
104 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.401274 0.777778
105 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.4 0.771429
106 GLU ARG GLY SER GLY ARG 0.4 0.803279
107 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.4 0.875
108 SER HIS PRO ARG PRO ILE ARG VAL 0.4 0.756757
109 GLU ARG GLU SEP GLU PHE ASP ILE GLU ASP 0.4 0.779412
110 SER LEU TYR ASN VAL VAL ALA THR LEU 0.4 0.774194
Similar Binding Sites (Proteins are less than 50% similar to leader)
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