Receptor
PDB id Resolution Class Description Source Keywords
4XOE 2.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A FIMH*DSG COMPLEX FROM E.COLI F18 WITH HEPTYL ALPHA-D-MANNOPYRANNOSIDE ESCHERICHIA COLI O6:K15:H31 TYPE I PILUS CATCH-BOND CELL ADHESION LECTIN UPEC BACTEADHESION UTI MANNOSE ISOMERASE
Ref.: CATCH-BOND MECHANISM OF THE BACTERIAL ADHESIN FIMH. NAT COMMUN V. 7 10738 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
KGM A:301;
 Valid;
 none;
 Kd = 9.9 uM
278.342 C13 H26 O6 CCCCC...
CAC A:302;
 Invalid;
 none;
 submit data
136.989 C2 H6 As O2 C[As]...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XOE 2.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A FIMH*DSG COMPLEX FROM E.COLI F18 WITH HEPTYL ALPHA-D-MANNOPYRANNOSIDE ESCHERICHIA COLI O6:K15:H31 TYPE I PILUS CATCH-BOND CELL ADHESION LECTIN UPEC BACTEADHESION UTI MANNOSE ISOMERASE
Ref.: CATCH-BOND MECHANISM OF THE BACTERIAL ADHESIN FIMH. NAT COMMUN V. 7 10738 2016
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4XOE Kd = 9.9 uM KGM C13 H26 O6 CCCCCCCO[C....
2 6GU0 Kd = 0.000023 M MMA MAN n/a n/a
3 6GTV - MAN MAN MAN n/a n/a
4 6GTZ Kd = 0.000023 M MMA MAN n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4XOE Kd = 9.9 uM KGM C13 H26 O6 CCCCCCCO[C....
2 6GU0 Kd = 0.000023 M MMA MAN n/a n/a
3 6GTV - MAN MAN MAN n/a n/a
4 6GTZ Kd = 0.000023 M MMA MAN n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4XOE Kd = 9.9 uM KGM C13 H26 O6 CCCCCCCO[C....
2 6GU0 Kd = 0.000023 M MMA MAN n/a n/a
3 6GTV - MAN MAN MAN n/a n/a
4 6GTZ Kd = 0.000023 M MMA MAN n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: KGM; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 B7G 1 1
2 KGM 1 1
3 BNG 0.976744 1
4 BOG 0.976744 1
5 HSJ 0.976744 1
6 HEX GLC 0.930233 0.975
7 BHG 0.930233 0.975
8 JZR 0.930233 0.975
9 AFO 0.863636 0.904762
10 DEG 0.777778 0.9
11 CQX 0.722222 0.97561
12 LMT 0.701754 0.952381
13 UMQ 0.701754 0.952381
14 DMU 0.701754 0.952381
15 LMU 0.701754 0.952381
16 XNS 0.62069 0.904762
17 DR4 0.62069 0.904762
18 FK9 0.618182 0.904762
19 J5B 0.54717 0.829268
20 EBQ 0.54717 0.829268
21 GLC NBU GAL GLA 0.532258 0.880952
22 BHE 0.530303 0.930233
23 L6T 0.52381 0.930233
24 OPM MAN MAN 0.514706 0.928571
25 BGL 0.508772 1
26 4YA 0.5 0.930233
27 HSH GLA FUC 0.5 0.930233
28 6UZ 0.492537 0.795455
29 AOG FUC 0.471429 0.769231
30 FEE 0.467532 0.754717
31 RGG 0.462963 0.731707
32 GM3 0.460526 0.769231
33 BGC 5VQ GAL GLA 0.460317 0.833333
34 MA4 0.452055 0.833333
35 AMG 0.44898 0.756098
36 MMA 0.44898 0.756098
37 GYP 0.44898 0.756098
38 MBG 0.44898 0.756098
39 0SH 0.448718 0.754717
40 PBS 0.448718 0.754717
41 F61 0.448718 0.754717
42 AGH 0.448718 0.754717
43 MMA MAN 0.448276 0.744186
44 DA8 0.444444 0.930233
45 AIG FUC 0.442857 0.769231
46 10M 0.442857 0.888889
47 HTG 0.440678 0.883721
48 CM5 0.438356 0.833333
49 SOG 0.433333 0.883721
50 MK0 0.426667 0.784314
51 U2D GLC 0.422535 0.930233
52 03F 0.421687 0.740741
53 GLC EDO GLC 0.419355 0.744186
54 AD7 0.418919 0.769231
55 BGC GLC GLC GLC GLC GLC 0.416667 0.738095
56 BGC GLC GLC GLC GLC 0.416667 0.738095
57 GAL SPH NER 0.416667 0.754717
58 BHG FUC 0.416667 0.930233
59 1O2 0.409639 0.909091
60 3TF 0.404762 0.909091
61 DGD 0.404762 0.888889
62 JLS 0.402299 0.740741
Similar Ligands (3D)
Ligand no: 1; Ligand: KGM; Similar ligands found: 5
No: Ligand Similarity coefficient
1 FVQ 0.9176
2 HNV 0.9017
3 HNW 0.8920
4 BWG 0.8844
5 3X8 0.8686
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XOE; Ligand: KGM; 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: 4xoe.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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