Receptor
PDB id Resolution Class Description Source Keywords
5XG5 1.54 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF MITSUBA-1 WITH BOUND NACGAL SYNTHETIC CONSTRUCT PROTEIN DESIGN LECTIN DE NOVO PROTEIN SUGAR BINDING PROTE
Ref.: COMPUTATIONAL DESIGN OF A SYMMETRICAL BETA-TREFOIL WITH CANCER CELL BINDING ACTIVITY. SCI REP V. 7 5943 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A2G A:201;
A:203;
A:202;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 0.33 mM
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5XG5 1.54 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF MITSUBA-1 WITH BOUND NACGAL SYNTHETIC CONSTRUCT PROTEIN DESIGN LECTIN DE NOVO PROTEIN SUGAR BINDING PROTE
Ref.: COMPUTATIONAL DESIGN OF A SYMMETRICAL BETA-TREFOIL WITH CANCER CELL BINDING ACTIVITY. SCI REP V. 7 5943 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5XG5 Kd = 0.33 mM A2G C8 H15 N O6 CC(=O)N[C@....
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 5XG5 Kd = 0.33 mM A2G C8 H15 N O6 CC(=O)N[C@....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 5XG5 Kd = 0.33 mM A2G C8 H15 N O6 CC(=O)N[C@....
2 5F90 Kd = 14 uM GLA GAL BGC 5VQ n/a n/a
3 5F8Y Kd = 57 uM X6X C6 H13 N O5 C([C@@H]1[....
4 5F8W Kd = 51 uM GLA C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: A2G; Similar ligands found: 109
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG 1 1
2 HSQ 1 1
3 NGA 1 1
4 A2G 1 1
5 NDG 1 1
6 BM3 1 1
7 BGN 0.638298 0.888889
8 SIZ 0.630435 0.906977
9 YX1 0.625 0.65
10 GAL NGA A2G 0.614035 0.816327
11 STZ 0.612245 0.65
12 16G 0.591837 0.735849
13 BMX 0.591837 0.735849
14 4QY 0.591837 0.735849
15 SNG 0.5625 0.866667
16 NGS 0.54902 0.661017
17 NAG GDL 0.54386 0.833333
18 CBS 0.54386 0.833333
19 CBS CBS 0.54386 0.833333
20 NAG NDG 0.54386 0.833333
21 ASG 0.538462 0.661017
22 BG8 0.537037 0.906977
23 2F8 0.530612 0.909091
24 MAG 0.530612 0.909091
25 NLC 0.517857 0.888889
26 GAL NDG 0.517857 0.888889
27 NDG GAL 0.517857 0.888889
28 NAG A2G 0.517241 0.833333
29 4V5 0.517241 0.829787
30 NAG NGA 0.517241 0.833333
31 MAN NAG 0.508772 0.888889
32 4UZ 0.508475 0.808511
33 NDG NAG NAG 0.508197 0.816327
34 CTO 0.508197 0.816327
35 NAG NAG NDG 0.508197 0.816327
36 NAG NAG NAG NDG 0.508197 0.816327
37 NAG NAG NAG NAG NAG NAG NAG NAG 0.508197 0.816327
38 NDG NAG NAG NDG 0.508197 0.816327
39 NAG NAG NAG NAG 0.508197 0.816327
40 NAG NAG NAG 0.508197 0.816327
41 NAG NAG NAG NAG NDG NAG 0.508197 0.816327
42 NAG NAG NAG NAG NAG NAG 0.508197 0.816327
43 NDG NAG NAG NDG NAG 0.508197 0.816327
44 NDG NAG NAG NAG 0.508197 0.816327
45 NAG NAG NAG NAG NDG 0.508197 0.816327
46 NAG NAG NAG NAG NAG 0.508197 0.816327
47 NBG 0.5 0.951219
48 MQG 0.5 0.698113
49 A2G GAL 0.491228 0.888889
50 GAL A2G 0.491228 0.888889
51 GAL NGA 0.491228 0.888889
52 AMU 0.490909 0.930233
53 GN1 0.490566 0.754717
54 NG1 0.490566 0.754717
55 NDG NAG 0.47541 0.816327
56 NAG GAL 0.474576 0.888889
57 NGA GAL 0.474576 0.888889
58 NAG FUC 0.474576 0.866667
59 GAL NAG 0.474576 0.888889
60 NAG GAL NAG 0.455882 0.833333
61 FUC NAG 0.45 0.888889
62 3YW 0.448276 0.930233
63 GLA GAL NAG 0.446154 0.888889
64 MAN BMA NAG 0.446154 0.888889
65 NAG GAL GAL 0.446154 0.888889
66 FUL GAL NAG 0.426471 0.869565
67 G6S NAG 0.426471 0.677966
68 DR2 0.426471 0.869565
69 FUC GAL NDG 0.426471 0.869565
70 FUC GAL NAG 0.426471 0.869565
71 NDG GAL FUC 0.426471 0.869565
72 GYU 0.42623 0.740741
73 TNR 0.42623 0.833333
74 NAG BDP 0.421875 0.851064
75 NAG MBG 0.419355 0.851064
76 NGA GAL BGC 0.41791 0.888889
77 NAG NAG 0.415385 0.784314
78 AZC 0.415094 0.795918
79 SN5 SN5 0.412698 0.705882
80 MBG A2G 0.412698 0.851064
81 A2G MBG 0.412698 0.851064
82 HS2 0.411765 0.8125
83 5AX 0.411765 0.866667
84 6ZC 0.409091 0.655738
85 LEC 0.409091 0.655738
86 GAL BGC NAG GAL 0.408451 0.888889
87 TCG 0.408451 0.689655
88 CTO TMX 0.408451 0.689655
89 NAG NAG NAG NAG NAG NAG NAG 0.407895 0.740741
90 BMA 0.404762 0.7
91 WOO 0.404762 0.7
92 ALL 0.404762 0.7
93 GLA 0.404762 0.7
94 MAN 0.404762 0.7
95 GAL 0.404762 0.7
96 GLC 0.404762 0.7
97 GXL 0.404762 0.7
98 GIV 0.404762 0.7
99 BGC 0.404762 0.7
100 NAG AMU 0.402778 0.8
101 NAG MUB 0.402778 0.8
102 A2G GAL FUC 0.4 0.869565
103 DR3 0.4 0.869565
104 NAG GAL FUC 0.4 0.869565
105 FUC GL0 A2G 0.4 0.869565
106 A2G GLA FUC 0.4 0.869565
107 FUC GAL A2G 0.4 0.869565
108 NGA GAL FUC 0.4 0.869565
109 FUC GLA A2G 0.4 0.869565
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5XG5; Ligand: A2G; Similar sites found: 43
This union binding pocket(no: 1) in the query (biounit: 5xg5.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ZQO NGA 0.00008586 0.51234 None
2 5I2E 67D 0.02441 0.43406 None
3 2GQR ADP 0.006872 0.43075 None
4 2NYR SVR 0.03591 0.42838 None
5 1OG1 TAD 0.009523 0.42325 None
6 2Z49 AMG 0.001957 0.42114 None
7 2ZJ3 G6P 0.0344 0.41794 None
8 2VSS ACO 0.01798 0.41096 None
9 4I42 1HA 0.0307 0.41005 None
10 1GHE ACO 0.04303 0.40178 None
11 2VSU ACO 0.0262 0.4012 1.37931
12 4N9I PCG 0.02484 0.43842 2.06897
13 3KMW ATP 0.01711 0.41004 2.06897
14 4HKP TKW 0.001664 0.47218 2.75862
15 2FY3 CHT 0.04536 0.40617 2.75862
16 5AV7 MMA MAN NAG MAN NAG NAG 0.009326 0.43132 3.44828
17 2E7Z MGD 0.03479 0.41338 3.44828
18 2Q2Y ADP 0.03924 0.41238 3.44828
19 2Q2Y MKR 0.03804 0.4123 3.44828
20 4FJU NAI 0.03713 0.409 3.44828
21 1C1D PHE 0.01736 0.40436 3.44828
22 1UYY BGC BGC 0.004872 0.42124 3.81679
23 1W1A NDG 0.00218 0.42082 4.13793
24 1ATL 0QI 0.01218 0.41764 4.13793
25 1X9I G6Q 0.02138 0.40301 4.13793
26 3UBM COA 0.02562 0.40053 4.13793
27 1NVM NAD 0.03163 0.40781 4.82759
28 4ZGR NGA GAL 0.00006281 0.49387 6.2069
29 4MAE PQQ 0.01004 0.42378 6.2069
30 2GU8 796 0.04093 0.42106 6.2069
31 4YNM SAM 0.01945 0.40641 6.2069
32 3PN1 IVH 0.01557 0.40339 8.27586
33 5JBX COA 0.02355 0.40152 8.27586
34 2D24 XYS XYS 0.0003594 0.4661 9.65517
35 3MKH FAD 0.02474 0.4173 9.65517
36 3A2Q ACA ACA 0.0163 0.4298 11.0345
37 5MUA GAL 0.0006787 0.41654 11.0345
38 1T8U A3P 0.02661 0.40178 11.0345
39 3NBC LAT 0.0002451 0.46329 11.7241
40 3TKY SAH 0.03117 0.4014 11.7241
41 1VKJ A3P 0.01422 0.4189 13.1034
42 4PZ6 GMP 0.009612 0.40141 13.1034
43 1KNM LAT 0.001917 0.41969 15.3846
Pocket No.: 2; Query (leader) PDB : 5XG5; Ligand: A2G; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5xg5.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5XG5; Ligand: A2G; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5xg5.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback