Receptor
PDB id Resolution Class Description Source Keywords
5T52 1.7 Å NON-ENZYME: BINDING LECTIN FROM BAUHINIA FORFICATA IN COMPLEX WITH GALNAC BAUHINIA FORFICATA LEGUME LECTIN CONCANAVALIN A GALNAC-SPECIFIC LIGAND-FREEBINDING PROTEIN
Ref.: STRUCTURAL ANALYSIS AND UNIQUE MOLECULAR RECOGNITIO PROPERTIES OF A BAUHINIA FORFICATA LECTIN THAT INHI CANCER CELL GROWTH. FEBS J. V. 284 429 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:301;
B:302;
A:302;
B:301;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
EDO A:304;
B:305;
A:307;
A:305;
A:306;
B:304;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
NGA A:303;
Valid;
none;
Kd = 0.54 nM
221.208 C8 H15 N O6 CC(=O...
A2G B:303;
Valid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5T52 1.7 Å NON-ENZYME: BINDING LECTIN FROM BAUHINIA FORFICATA IN COMPLEX WITH GALNAC BAUHINIA FORFICATA LEGUME LECTIN CONCANAVALIN A GALNAC-SPECIFIC LIGAND-FREEBINDING PROTEIN
Ref.: STRUCTURAL ANALYSIS AND UNIQUE MOLECULAR RECOGNITIO PROPERTIES OF A BAUHINIA FORFICATA LECTIN THAT INHI CANCER CELL GROWTH. FEBS J. V. 284 429 2017
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 544 families.
1 5T55 Kd = 0.68 nM NGA GLA GAL BGC n/a n/a
2 5T54 Kd = 0.87 nM A2G GLA FUC n/a n/a
3 5T5J Kd = 0.73 nM ACA SER SER VAL GLY A2G n/a n/a
4 5T52 Kd = 0.54 nM NGA C8 H15 N O6 CC(=O)N[C@....
5 5T5L Kd = 0.73 nM ACE SER SER VAL GLY A2G n/a n/a
6 5T5P Kd = 0.71 nM ACE SER THR VAL GLY A2G n/a n/a
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 420 families.
1 5T55 Kd = 0.68 nM NGA GLA GAL BGC n/a n/a
2 5T54 Kd = 0.87 nM A2G GLA FUC n/a n/a
3 5T5J Kd = 0.73 nM ACA SER SER VAL GLY A2G n/a n/a
4 5T52 Kd = 0.54 nM NGA C8 H15 N O6 CC(=O)N[C@....
5 5T5L Kd = 0.73 nM ACE SER SER VAL GLY A2G n/a n/a
6 5T5P Kd = 0.71 nM ACE SER THR VAL GLY A2G n/a n/a
50% Homology Family (61)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 5T55 Kd = 0.68 nM NGA GLA GAL BGC n/a n/a
2 5T54 Kd = 0.87 nM A2G GLA FUC n/a n/a
3 5T5J Kd = 0.73 nM ACA SER SER VAL GLY A2G n/a n/a
4 5T52 Kd = 0.54 nM NGA C8 H15 N O6 CC(=O)N[C@....
5 5T5L Kd = 0.73 nM ACE SER SER VAL GLY A2G n/a n/a
6 5T5P Kd = 0.71 nM ACE SER THR VAL GLY A2G n/a n/a
7 1FNZ - A2G C8 H15 N O6 CC(=O)N[C@....
8 1S1A - MAN MMA n/a n/a
9 2ARB Ka = 26000 M^-1 NAG MAN n/a n/a
10 1N3Q - GLC BDF n/a n/a
11 2AR6 Ka = 63000 M^-1 NAG MAN MAN MAN NAG n/a n/a
12 1N3O - GYP C7 H14 O6 CO[C@@H]1[....
13 1N3P - GLC FRU n/a n/a
14 2ARX - MAN MAN n/a n/a
15 2ARE Ka = 1900 M^-1 MAN C6 H12 O6 C([C@@H]1[....
16 1LED - FUC GAL MAG FUC n/a n/a
17 1GSL - FUC GAL MAG FUC n/a n/a
18 1V00 - LAT C12 H22 O11 C([C@@H]1[....
19 3N3H - CIT C6 H8 O7 C(C(=O)O)C....
20 3N36 - GLA C6 H12 O6 C([C@@H]1[....
21 1AX0 Ka = 1340 M^-1 A2G C8 H15 N O6 CC(=O)N[C@....
22 1UZY - GAL BGC n/a n/a
23 1LTE - BGC GAL n/a n/a
24 1AX1 Ka = 1940 M^-1 BGC GAL n/a n/a
25 1AX2 Ka = 9730 M^-1 NDG GAL n/a n/a
26 1GZC Kd = 0.32 mM LAT C12 H22 O11 C([C@@H]1[....
27 3N35 - A2G C8 H15 N O6 CC(=O)N[C@....
28 1AXZ Ka = 1570 M^-1 GAL C6 H12 O6 C([C@@H]1[....
29 1GZ9 Kd = 0.31 mM FUC LAT n/a n/a
30 3ZYR Kd = 4.6 uM ASN NAG NAG BMA MAN MAN NAG NAG n/a n/a
31 3ZVX - MAN MAN MAN n/a n/a
32 5U38 - MDM C13 H24 O11 CO[C@@H]1[....
33 5KXE Kd = 5.45 uM 6Y2 C22 H31 N3 O13 CC(=O)N[C@....
34 5KXB - NGA C8 H15 N O6 CC(=O)N[C@....
35 5KXC - 6Y2 C22 H31 N3 O13 CC(=O)N[C@....
36 5KXD - 6Y2 C22 H31 N3 O13 CC(=O)N[C@....
37 4WV8 - LBT C12 H22 O11 C([C@@H]1[....
38 4U2A - A2G C8 H15 N O6 CC(=O)N[C@....
39 4U36 - TNR C11 H20 N2 O8 CC(=O)N[C@....
40 1JXN - MFU C7 H14 O5 C[C@H]1[C@....
41 3WCS - MAN NAG GAL n/a n/a
42 3WOG - MAN NAG n/a n/a
43 5EYX - MDM C13 H24 O11 CO[C@@H]1[....
44 5EYY - MDM C13 H24 O11 CO[C@@H]1[....
45 2BQP - GLC C6 H12 O6 C([C@@H]1[....
46 5T7P - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
47 2DVA - GAL MGC n/a n/a
48 2DV9 - GAL GAL n/a n/a
49 1V6K - GAL GLC n/a n/a
50 1V6L - GAL BGC n/a n/a
51 2DVD - GAL GAL n/a n/a
52 2TEP - GAL NGA n/a n/a
53 2DVB - GAL C6 H12 O6 C([C@@H]1[....
54 1V6I - GAL GLC n/a n/a
55 2PEL Ki = 1.37 mM LAT C12 H22 O11 C([C@@H]1[....
56 1G9F - GAL NAG GAL NAG GAL n/a n/a
57 2DTW - 2GS C7 H14 O6 CO[C@@H]1[....
58 1WBL - AMG C7 H14 O6 CO[C@@H]1[....
59 2ZMK - GLA EGA n/a n/a
60 2D3S - TNR C11 H20 N2 O8 CC(=O)N[C@....
61 2FMD - MAN MAN n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NGA; Similar ligands found: 104
No: Ligand ECFP6 Tc MDL keys Tc
1 BM3 1 1
2 NAG 1 1
3 NGA 1 1
4 A2G 1 1
5 HSQ 1 1
6 NDG 1 1
7 BGN 0.638298 0.888889
8 SIZ 0.630435 0.906977
9 YX1 0.625 0.65
10 STZ 0.612245 0.65
11 BMX 0.591837 0.735849
12 16G 0.591837 0.735849
13 4QY 0.591837 0.735849
14 9C1 0.58 0.886364
15 SNG 0.5625 0.866667
16 NGS 0.54902 0.661017
17 CBS 0.54386 0.833333
18 CBS CBS 0.54386 0.833333
19 NAG GDL 0.54386 0.833333
20 NDG NAG 0.54386 0.833333
21 ASG 0.538462 0.661017
22 BG8 0.537037 0.906977
23 MAG 0.530612 0.909091
24 2F8 0.530612 0.909091
25 GAL NDG 0.517857 0.888889
26 NLC 0.517857 0.888889
27 4V5 0.517241 0.829787
28 NAG NGA 0.517241 0.833333
29 NAG A2G 0.517241 0.833333
30 4UZ 0.508475 0.808511
31 NAG NAG NAG NAG 0.508197 0.816327
32 NAG NAG NAG NAG NAG NAG 0.508197 0.816327
33 NAG NAG NAG NAG NAG NAG NAG NAG 0.508197 0.816327
34 NAG NAG NAG NAG NAG 0.508197 0.816327
35 NAG NAG NDG NAG 0.508197 0.816327
36 NAG NAG NDG 0.508197 0.816327
37 NAG NAG NAG NDG 0.508197 0.816327
38 NAG NAG NAG NAG NDG 0.508197 0.816327
39 CTO 0.508197 0.816327
40 NDG NAG NAG NAG 0.508197 0.816327
41 NDG NAG NAG 0.508197 0.816327
42 NDG NAG NAG NDG 0.508197 0.816327
43 MQG 0.5 0.698113
44 NBG 0.5 0.951219
45 NAG GAL 0.491228 0.888889
46 GAL NAG 0.491228 0.888889
47 GAL A2G 0.491228 0.888889
48 GAL NGA 0.491228 0.888889
49 AMU 0.490909 0.930233
50 NG1 0.490566 0.754717
51 GN1 0.490566 0.754717
52 NAG FUC 0.474576 0.866667
53 NAG GAL NAG 0.455882 0.833333
54 3YW 0.448276 0.930233
55 MAN BMA NAG 0.446154 0.888889
56 GLA GAL NAG 0.446154 0.888889
57 NGA GAL 0.428571 0.869565
58 FUC GAL NDG 0.426471 0.869565
59 FUC GAL NAG 0.426471 0.869565
60 GAL NAG FUC 0.426471 0.869565
61 NAG GAL FUC 0.426471 0.869565
62 G6S NAG 0.426471 0.645161
63 NDG GAL FUC 0.426471 0.869565
64 FUL GAL NAG 0.426471 0.869565
65 DR2 0.426471 0.869565
66 GYU 0.42623 0.740741
67 TNR 0.42623 0.833333
68 GAL NGA A2G 0.424242 0.833333
69 NAG BDP 0.421875 0.851064
70 NAG MBG 0.419355 0.851064
71 NGA GAL BGC 0.41791 0.888889
72 NAG NDG 0.415385 0.784314
73 NAG NAG 0.415385 0.784314
74 AZC 0.415094 0.795918
75 A2G MBG 0.412698 0.851064
76 MBG A2G 0.412698 0.851064
77 SN5 SN5 0.412698 0.705882
78 NAG MAN BMA 0.411765 0.888889
79 HS2 0.411765 0.8125
80 5AX 0.411765 0.866667
81 6ZC 0.409091 0.655738
82 LEC 0.409091 0.655738
83 GAL BGC NAG GAL 0.408451 0.888889
84 TCG 0.408451 0.689655
85 NAG MAN 0.40625 0.851064
86 WOO 0.404762 0.7
87 BMA 0.404762 0.7
88 MAN 0.404762 0.7
89 GLA 0.404762 0.7
90 BGC 0.404762 0.7
91 GIV 0.404762 0.7
92 GXL 0.404762 0.7
93 GLC 0.404762 0.7
94 ALL 0.404762 0.7
95 GAL 0.404762 0.7
96 NAG A2G GAL 0.402778 0.833333
97 NAG MUB 0.402778 0.8
98 NAG AMU 0.402778 0.8
99 FUC GAL A2G 0.4 0.869565
100 FUC GLA A2G 0.4 0.869565
101 NGA GAL FUC 0.4 0.869565
102 A2G GLA FUC 0.4 0.869565
103 A2G GAL FUC 0.4 0.869565
104 DR3 0.4 0.869565
Ligand no: 2; Ligand: A2G; Similar ligands found: 104
No: Ligand ECFP6 Tc MDL keys Tc
1 BM3 1 1
2 NAG 1 1
3 NGA 1 1
4 A2G 1 1
5 HSQ 1 1
6 NDG 1 1
7 BGN 0.638298 0.888889
8 SIZ 0.630435 0.906977
9 YX1 0.625 0.65
10 STZ 0.612245 0.65
11 BMX 0.591837 0.735849
12 16G 0.591837 0.735849
13 4QY 0.591837 0.735849
14 9C1 0.58 0.886364
15 SNG 0.5625 0.866667
16 NGS 0.54902 0.661017
17 CBS 0.54386 0.833333
18 CBS CBS 0.54386 0.833333
19 NAG GDL 0.54386 0.833333
20 NDG NAG 0.54386 0.833333
21 ASG 0.538462 0.661017
22 BG8 0.537037 0.906977
23 MAG 0.530612 0.909091
24 2F8 0.530612 0.909091
25 GAL NDG 0.517857 0.888889
26 NLC 0.517857 0.888889
27 4V5 0.517241 0.829787
28 NAG NGA 0.517241 0.833333
29 NAG A2G 0.517241 0.833333
30 4UZ 0.508475 0.808511
31 NAG NAG NAG NAG 0.508197 0.816327
32 NAG NAG NAG NAG NAG NAG 0.508197 0.816327
33 NAG NAG NAG NAG NAG NAG NAG NAG 0.508197 0.816327
34 NAG NAG NAG NAG NAG 0.508197 0.816327
35 NAG NAG NDG NAG 0.508197 0.816327
36 NAG NAG NDG 0.508197 0.816327
37 NAG NAG NAG NDG 0.508197 0.816327
38 NAG NAG NAG NAG NDG 0.508197 0.816327
39 CTO 0.508197 0.816327
40 NDG NAG NAG NAG 0.508197 0.816327
41 NDG NAG NAG 0.508197 0.816327
42 NDG NAG NAG NDG 0.508197 0.816327
43 MQG 0.5 0.698113
44 NBG 0.5 0.951219
45 NAG GAL 0.491228 0.888889
46 GAL NAG 0.491228 0.888889
47 GAL A2G 0.491228 0.888889
48 GAL NGA 0.491228 0.888889
49 AMU 0.490909 0.930233
50 NG1 0.490566 0.754717
51 GN1 0.490566 0.754717
52 NAG FUC 0.474576 0.866667
53 NAG GAL NAG 0.455882 0.833333
54 3YW 0.448276 0.930233
55 MAN BMA NAG 0.446154 0.888889
56 GLA GAL NAG 0.446154 0.888889
57 NGA GAL 0.428571 0.869565
58 FUC GAL NDG 0.426471 0.869565
59 FUC GAL NAG 0.426471 0.869565
60 GAL NAG FUC 0.426471 0.869565
61 NAG GAL FUC 0.426471 0.869565
62 G6S NAG 0.426471 0.645161
63 NDG GAL FUC 0.426471 0.869565
64 FUL GAL NAG 0.426471 0.869565
65 DR2 0.426471 0.869565
66 GYU 0.42623 0.740741
67 TNR 0.42623 0.833333
68 GAL NGA A2G 0.424242 0.833333
69 NAG BDP 0.421875 0.851064
70 NAG MBG 0.419355 0.851064
71 NGA GAL BGC 0.41791 0.888889
72 NAG NDG 0.415385 0.784314
73 NAG NAG 0.415385 0.784314
74 AZC 0.415094 0.795918
75 A2G MBG 0.412698 0.851064
76 MBG A2G 0.412698 0.851064
77 SN5 SN5 0.412698 0.705882
78 NAG MAN BMA 0.411765 0.888889
79 HS2 0.411765 0.8125
80 5AX 0.411765 0.866667
81 6ZC 0.409091 0.655738
82 LEC 0.409091 0.655738
83 GAL BGC NAG GAL 0.408451 0.888889
84 TCG 0.408451 0.689655
85 NAG MAN 0.40625 0.851064
86 WOO 0.404762 0.7
87 BMA 0.404762 0.7
88 MAN 0.404762 0.7
89 GLA 0.404762 0.7
90 BGC 0.404762 0.7
91 GIV 0.404762 0.7
92 GXL 0.404762 0.7
93 GLC 0.404762 0.7
94 ALL 0.404762 0.7
95 GAL 0.404762 0.7
96 NAG A2G GAL 0.402778 0.833333
97 NAG MUB 0.402778 0.8
98 NAG AMU 0.402778 0.8
99 FUC GAL A2G 0.4 0.869565
100 FUC GLA A2G 0.4 0.869565
101 NGA GAL FUC 0.4 0.869565
102 A2G GLA FUC 0.4 0.869565
103 A2G GAL FUC 0.4 0.869565
104 DR3 0.4 0.869565
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5T52; Ligand: NGA; 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: 5t52.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5T52; Ligand: A2G; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5t52.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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