Receptor
PDB id Resolution Class Description Source Keywords
5T54 1.65 Å NON-ENZYME: BINDING LECTIN FROM BAUHINIA FORFICATA IN COMPLEX WITH BLOOD GROUP A 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;
B:301;
A:302;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
EDO B:306;
A:307;
B:307;
A:306;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
A2G GLA FUC A:303;
B:303;
Valid;
Valid;
none;
none;
Kd = 0.87 nM
529.492 n/a O=C(N...
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 510 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 391 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 298 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: A2G GLA FUC; Similar ligands found: 176
No: Ligand ECFP6 Tc MDL keys Tc
1 NGA GAL FUC 1 1
2 FUC GLA A2G 1 1
3 A2G GAL FUC 1 1
4 A2G GLA FUC 1 1
5 FUC GAL A2G 1 1
6 GAL GAL FUC 0.691176 0.73913
7 FUC GAL GLA 0.691176 0.73913
8 GLA GAL FUC 0.691176 0.73913
9 FUC GLA GLA 0.691176 0.73913
10 GLA GLA FUC 0.691176 0.73913
11 BGC FUC GAL FUC A2G 0.682927 0.978723
12 GLC FUC GAL FUC A2G 0.682927 0.978723
13 FUC GAL NAG A2G 0.674699 0.938776
14 A2G GAL BGC FUC 0.674699 1
15 A2G GAL NAG FUC 0.674699 0.938776
16 NAG GAL FUC FUC A2G 0.658824 0.938776
17 FUC GAL NAG A2G FUC 0.658824 0.938776
18 FUC BGC GAL NAG 0.650602 1
19 BGA 0.627907 0.836364
20 GAL NAG 0.597222 0.978261
21 NAG GAL 0.597222 0.978261
22 NAG A2G 0.589041 0.958333
23 NAG NGA 0.589041 0.958333
24 A2G GAL NAG FUC GAL GLC 0.583333 0.938776
25 GLC GAL NAG GAL FUC A2G 0.583333 0.938776
26 FUC GAL NGA 0.580247 0.918367
27 GAL NGA A2G 0.564103 0.958333
28 DR3 0.555556 1
29 NAG MAN BMA 0.55 0.978261
30 NAG GDL 0.546667 0.958333
31 CBS 0.546667 0.958333
32 NAG MBG 0.546667 0.978723
33 NDG NAG 0.546667 0.958333
34 CBS CBS 0.546667 0.958333
35 NGA GAL BGC 0.5375 0.978261
36 NAG FUC 0.533333 0.956522
37 NGA GAL 0.532468 0.916667
38 FUC NDG GAL 0.530864 1
39 GAL NDG FUC 0.530864 1
40 GAL NAG GAL FUC 0.528736 1
41 GLA NAG GAL FUC 0.528736 1
42 FUC GAL 0.528571 0.717391
43 FUC NAG 0.525641 0.9
44 NAG GAL FUC 0.52439 1
45 DR2 0.52439 1
46 FUC GAL NDG 0.52439 1
47 FUC GAL NAG 0.52439 1
48 GAL NAG FUC 0.52439 1
49 FUL GAL NAG 0.52439 1
50 NDG GAL FUC 0.52439 1
51 FUC BGC GAL NAG GAL 0.521277 1
52 MBG A2G 0.519481 0.978723
53 A2G MBG 0.519481 0.978723
54 NAG NAG NAG NAG NDG 0.518987 0.938776
55 NAG NAG NAG NAG NAG NAG NAG NAG 0.518987 0.938776
56 NDG NAG NAG NAG 0.518987 0.938776
57 NAG NAG NAG NAG NAG NAG 0.518987 0.938776
58 NAG NAG NAG NAG NAG 0.518987 0.938776
59 NAG NAG NDG NAG 0.518987 0.938776
60 NDG NAG NAG NDG 0.518987 0.938776
61 NAG NAG NDG 0.518987 0.938776
62 CTO 0.518987 0.938776
63 NAG NAG NAG NDG 0.518987 0.938776
64 NDG NAG NAG 0.518987 0.938776
65 NAG GAL NAG 0.511905 0.958333
66 NAG GAL BGC 0.511905 0.978261
67 GLA MAN ABE 0.506173 0.708333
68 NAG MAN MMA 0.506024 0.978723
69 FUC NAG GAL FUC 0.505882 0.978723
70 GAL NDG FUC FUC 0.505882 0.978723
71 BCW 0.505882 0.978723
72 FUC GAL NAG FUC 0.505882 0.978723
73 FUC GAL NDG FUC 0.505882 0.978723
74 GAL NAG FUC FUC 0.505882 0.978723
75 FUC NDG GAL FUC 0.505882 0.978723
76 BDZ 0.505882 0.978723
77 FUC GAL NAG GAL FUC 0.505495 0.978723
78 NGA GLA GAL BGC 0.5 0.978261
79 NAG BDP NAG BDP NAG BDP NAG 0.5 0.92
80 NAG NAG 0.5 0.865385
81 3QL 0.5 0.884615
82 FUC NAG GAL 0.5 0.92
83 NAG NDG 0.5 0.865385
84 MAN MAN NAG 0.494118 0.9375
85 MAG FUC GAL 0.493976 0.958333
86 NAG MAN MAN 0.488372 0.978261
87 FUC BGC GAL 0.487179 0.73913
88 GLA GAL NAG FUC GAL GLC 0.484848 1
89 NAG MAN MAN MAN NAG 0.483516 0.958333
90 FUC GAL NAG GAL BGC 0.479167 1
91 GLC NAG GAL GAL FUC 0.479167 1
92 GAL GLC NAG GAL FUC 0.479167 1
93 GAL NAG MAN 0.47619 0.978261
94 NAG MAN 0.475 0.9375
95 MAG 0.471429 0.914894
96 2F8 0.471429 0.914894
97 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.469388 0.92
98 GAL A2G 0.467532 0.978261
99 GAL NGA 0.467532 0.978261
100 A2G GAL 0.467532 0.978261
101 NAG A2G GAL 0.465909 0.958333
102 NAG MUB 0.465909 0.92
103 AH0 NAG 0.465909 0.851852
104 NAG AMU 0.465909 0.92
105 NAG NAG NAG 0.45977 0.867925
106 NAG NAG NAG NAG 0.45977 0.867925
107 FUC NAG GLA GAL 0.457447 0.978723
108 BMA Z4Y NAG 0.456522 0.957447
109 Z4S NAG NAG 0.455556 0.867925
110 NAG MAN BMA MAN NAG GAL 0.45098 0.958333
111 BGC GLA GAL FUC 0.448276 0.73913
112 NG1 0.445946 0.736842
113 GN1 0.445946 0.736842
114 GLC GAL NAG GAL FUC FUC 0.445545 0.978723
115 BGC GAL NAG GAL FUC FUC 0.445545 0.978723
116 NAG GAL GAL NAG GAL 0.444444 0.958333
117 NAG NM9 0.443182 0.901961
118 LEC NGA 0.44086 0.71875
119 LAT FUC 0.439024 0.73913
120 GLC GAL FUC 0.439024 0.73913
121 8B7 0.439024 0.73913
122 BGC GAL FUC 0.439024 0.73913
123 FUC GAL GLC 0.439024 0.73913
124 NGT NAG 0.438202 0.793103
125 3PV 0.4375 0.92
126 FUC NAG TA5 0.431579 0.671642
127 NLC 0.43038 0.978261
128 NDG GAL 0.43038 0.978261
129 GAL NDG 0.43038 0.978261
130 GAL MGC 0.43038 0.978723
131 FUC C4W NAG BMA 0.43 0.884615
132 GAL NAG GAL NAG GAL NAG 0.428571 0.938776
133 NAG GAL GAL NAG 0.428571 0.958333
134 DLD 0.428571 0.793103
135 FUC C4W NAG BMA MAN NAG 0.428571 0.884615
136 MMA MAN NAG MAN NAG NAG 0.427083 0.92
137 NAG AH0 0.425532 0.851852
138 NOJ NAG NAG NAG 0.423913 0.821429
139 GLC GAL NAG GAL 0.423913 0.978261
140 LAT NAG GAL 0.423913 0.978261
141 NOJ NAG NAG 0.423913 0.836364
142 GAL NAG GAL 0.422222 0.9375
143 WZ5 0.42 0.978723
144 GYU 0.419753 0.785714
145 TNR 0.419753 0.843137
146 3YW 0.417722 0.893617
147 BGC GAL NAG GAL 0.417582 0.978261
148 GAL NAG GAL GLC 0.417582 0.978261
149 SGA MAG FUC 0.416667 0.692308
150 FUC C4W NAG BMA MAN MAN NAG NAG 0.415254 0.884615
151 NAG BMA NAG MAN MAN NAG NAG 0.415094 0.938776
152 NAG MAN BMA NDG MAN NAG GAL 0.412844 0.938776
153 FHY 0.412371 0.867925
154 GAL NAG GAL BGC 0.410526 0.9375
155 NAG NAG NGT 0.410526 0.779661
156 6Y2 0.410526 0.71875
157 SN5 SN5 0.409639 0.823529
158 M5G 0.409091 0.958333
159 NAG NAG BMA MAN MAN NAG GAL NAG 0.409091 0.938776
160 FUC C4W NAG BMA MAN MAN NAG 0.408333 0.884615
161 FUC C4W NAG BMA MAN 0.407407 0.884615
162 BGB 0.406593 0.648148
163 G4S MAG FUC 0.40625 0.692308
164 MA8 0.404762 0.826923
165 XYS GAL FUC 0.402299 0.723404
166 MAN BMA NAG 0.402299 0.978261
167 GLA GAL NAG 0.402299 0.978261
168 NAG NAG BMA 0.402174 0.884615
169 NAG NDG BMA 0.402174 0.884615
170 NDG 0.4 0.869565
171 GAL NGA GLA BGC GAL 0.4 0.978261
172 A2G 0.4 0.869565
173 BM3 0.4 0.869565
174 NGA 0.4 0.869565
175 HSQ 0.4 0.869565
176 NAG 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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