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 1610 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 1331 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 1144 families.
1 5IQN - SER ARG ILE ARG ILE ARG GLY TYR VAL ARG n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SER ARG ILE ARG ILE ARG GLY TYR VAL ARG; Similar ligands found: 119
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 0.59375 0.857143
3 SER GLU LEU GLU ILE LYS ARG TYR 0.592308 0.951613
4 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.569343 0.873016
5 ASP ARG VAL TYR ILE HIS PRO PHE 0.566176 0.823529
6 SER ARG TYR TRP ALA ILE ARG THR ARG 0.565517 0.84058
7 ARG TYR GLY PHE VAL ALA ASN PHE 0.548148 0.859375
8 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.546763 0.887097
9 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.544118 0.934426
10 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.534722 0.859375
11 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.532374 0.887097
12 SER GLU ILE GLU PHE ALA ARG LEU 0.529851 0.885246
13 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.52518 0.857143
14 GLU LEU LYS ARG LYS MET ILE TYR MET 0.514085 0.833333
15 ARG ARG GLU VAL HIS THR TYR TYR 0.51049 0.826087
16 SER SER ILE GLU PHE ALA ARG LEU 0.507246 0.901639
17 ACE ALA ARG THR GLU VAL TYR NH2 0.5 0.901639
18 LEU GLU LYS ALA ARG GLY SER THR TYR 0.496644 0.967742
19 ARG GLY TYR LEU TYR GLN GLY LEU 0.496241 0.857143
20 LEU GLY TYR GLY PHE VAL ASN TYR ILE 0.488889 0.765625
21 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.486301 0.920635
22 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.485507 0.873016
23 GLY GLY ARG LYS LYS TYR LYS LEU 0.484615 0.887097
24 GLY GLY LYS LYS LYS TYR ARG LEU 0.484615 0.887097
25 GLY GLY LYS LYS ARG TYR LYS LEU 0.484615 0.887097
26 GLU LEU ASN ARG LYS MET ILE TYR MET 0.483444 0.850746
27 ALA VAL TYR ASP GLY ARG GLU HIS THR VAL 0.480263 0.852941
28 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.478261 0.765625
29 ALA ARG THR GLU LEU TYR ARG SER LEU 0.47482 0.967213
30 ARG GLY TYR VAL TYR ESC GLY LEU GAL GLA 0.473054 0.819444
31 SER SER TYR ARG ARG PRO VAL GLY ILE 0.470199 0.833333
32 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.468531 0.885246
33 ARG ARG ARG VAL ARG 00S 0.466667 0.758065
34 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.466258 0.786667
35 PHE ARG TYR LEU GLY 0.461538 0.857143
36 SER LEU ARG PHE LEU TYR GLU GLY 0.460432 0.920635
37 ARG ARG LEU ILE PHE NH2 0.460317 0.770492
38 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.46 0.852941
39 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.459854 0.75
40 GLY VAL TYR ASP GLY ARG GLU HIS THR VAL 0.458065 0.852941
41 SER SER VAL ILE GLY VAL TRP TYR LEU 0.456376 0.73913
42 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.455696 0.852941
43 TYR HIS SEP VAL VAL ARG TYR ALA 0.453333 0.723684
44 DTY ILE ARG LEU LPD 0.449275 0.736111
45 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.443709 0.825397
46 LEU ARG ASN GLN SER VAL PHE ASN PHE 0.443662 0.859375
47 GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG 0.442953 0.887097
48 ARG LYS LYS ARG TYR THR VAL VAL GLY ASN 0.442177 0.904762
49 ILE GLN GLN SER ILE GLU ARG ILE 0.44186 0.836066
50 LEU ALA ILE TYR SER 0.439024 0.754098
51 ARG HIS ARG MLY VAL LEU ARG ASP TYR 0.43871 0.736842
52 ARG ARG GLY ILE NH2 0.4375 0.737705
53 ILE GLY PRO GLY ARG ALA PHE TYR VAL 0.4375 0.743243
54 ARG THR PHE SER PRO THR TYR GLY LEU 0.436709 0.797297
55 TYR PRO LYS ARG ILE ALA 0.435374 0.75
56 ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR 0.434783 0.780822
57 SER ASP TYR GLN ARG LEU 0.434109 0.885246
58 GLY ILE LEU GLY LEU VAL PHE THR LEU 0.433824 0.770492
59 VAL LYS VAL VAL ALA LYS LYS TYR ARG ASN 0.432836 0.873016
60 ARG ABA VAL ILE PHE ALA ASN ILE 0.432624 0.822581
61 SER ILE ILE GLY PHE GLU LYS LEU 0.432624 0.790323
62 GLU LEU LYS TPO GLU ARG TYR 0.432432 0.826087
63 ASP ARG VAL TYR 0.432203 0.737705
64 SAC ARG GLY THR GLN THR GLU 0.431818 0.822581
65 GLY ARG PHE ALA ALA ALA ILE ALA LYS 0.431655 0.806452
66 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.430556 0.809524
67 GLU LEU ARG ARG LYS MET MET TYR MET 0.429577 0.833333
68 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.428571 0.783784
69 GLU ARG GLY MET THR 0.428571 0.738462
70 ACE GLY VAL NLE ARG ILE NH2 0.42623 0.709677
71 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.425676 0.8125
72 SER SER VAL VAL GLY VAL TRP TYR LEU 0.425676 0.724638
73 SER ARG LYS ILE ASP ASN LEU ASP 0.425532 0.857143
74 ARG ILE PHE SER 0.425197 0.803279
75 ALA ASN SER ARG VAL GLN ASP SER ILE ILE 0.423358 0.854839
76 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.423313 0.771429
77 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.423077 0.808219
78 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.421687 0.76
79 ARG ABA PHE ILE PHE ALA ASN ILE 0.421429 0.78125
80 PHQ LEU VAL ARG TYR 0.42029 0.830769
81 ILE GLY PRO GLY ARG ALA PHE TYR THR 0.419753 0.743243
82 PHE TYR ARG ALA LEU MET 0.41958 0.776119
83 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.419162 0.77027
84 MET LEU ILE TYR SER MET TRP GLY LYS 0.419162 0.72973
85 PHE GLU ASP LEU ARG VAL SER SER PHE 0.418919 0.857143
86 PHE GLU ASP LEU ARG VAL LEU SER PHE 0.418919 0.857143
87 ALA ILE ARG SER 0.418803 0.754098
88 TYR VAL ASP GLY ALA 0.418033 0.741935
89 GLU THR VAL ARG PHE GLN SER ASP 0.417808 0.868852
90 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.417647 0.72973
91 PHE TYR ARG TYR GLY PHE VAL ALA ASN PHE 0.417323 0.746032
92 GLU ARG GLU SEP GLU PHE ASP ILE GLU ASP 0.415584 0.779412
93 PTR LEU ARG VAL ALA 0.414815 0.764706
94 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.414286 0.734375
95 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.411043 0.869565
96 SER SER ARG LYS GLU TYR TYR ALA 0.410448 0.8125
97 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.410072 0.903226
98 TYR GLY GLY PHE LEU 0.409449 0.71875
99 SER HIS PRO ARG PRO ILE ARG VAL 0.409091 0.756757
100 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.407895 0.695652
101 TYR GLY GLY PHE MET 0.407692 0.661765
102 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.407407 0.805556
103 ALA ARG THR MLY GLN THR ALA ARG TYR 0.406897 0.84058
104 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.406452 0.722222
105 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.406452 0.763889
106 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.40625 0.90625
107 GLN ILE LYS VAL ARG VAL ASP MET VAL 0.405594 0.727273
108 HY1 CIR VAL ARG 00S 0.40458 0.723077
109 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.404372 0.763158
110 GLY ILE LEU GLY PHE VAL PHE THR LEU 0.404255 0.730159
111 ALA THR ILE GLY THR ALA MET TYR LYS 0.403974 0.772727
112 ILE GLY PRO GLY ARG ALA PHE TYR ALA 0.403727 0.72973
113 ARG ARG GLY LEU NH2 0.403509 0.737705
114 SER LEU TYR LEU THR VAL ALA THR LEU 0.402985 0.770492
115 ASP GLU LEU GLU ILE LYS ALA TYR 0.402778 0.806452
116 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.401274 0.777778
117 ALA TYR ARG 0.4 0.786885
118 MBN ABN RNG GLY VAL ARG 0.4 0.704225
119 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.4 0.722222
Similar Ligands (3D)
Ligand no: 1; Ligand: SER ARG ILE ARG ILE ARG GLY TYR VAL ARG; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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