Receptor
PDB id Resolution Class Description Source Keywords
3LEK 2 Å NON-ENZYME: BINDING LECTIN DOMAIN OF LECTINOLYSIN COMPLEXED WITH LEWIS B ANTIGEN STREPTOCOCCUS MITIS LECTIN DOMAIN OF LECTINOLYSIN LEWIS B ANTIGEN BLOOD CLOTTINICKEL
Ref.: STRUCTURE OF THE LECTIN REGULATORY DOMAIN OF THE CHOLESTEROL-DEPENDENT CYTOLYSIN LECTINOLYSIN REVEAL BASIS FOR ITS LEWIS ANTIGEN SPECIFICITY. STRUCTURE V. 20 248 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BCW A:1185;
Valid;
none;
submit data
675.631 C26 H45 N O19 C[C@H...
CA A:1;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
NI A:191;
Part of Protein;
none;
submit data
58.693 Ni [Ni+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3LEK 2 Å NON-ENZYME: BINDING LECTIN DOMAIN OF LECTINOLYSIN COMPLEXED WITH LEWIS B ANTIGEN STREPTOCOCCUS MITIS LECTIN DOMAIN OF LECTINOLYSIN LEWIS B ANTIGEN BLOOD CLOTTINICKEL
Ref.: STRUCTURE OF THE LECTIN REGULATORY DOMAIN OF THE CHOLESTEROL-DEPENDENT CYTOLYSIN LECTINOLYSIN REVEAL BASIS FOR ITS LEWIS ANTIGEN SPECIFICITY. STRUCTURE V. 20 248 2012
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 3LEK - BCW C26 H45 N O19 C[C@H]1[C@....
2 3LEG - BDZ C26 H45 N O19 C[C@H]1[C@....
3 3LEI - FUC C6 H12 O5 C[C@H]1[C@....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 3LEK - BCW C26 H45 N O19 C[C@H]1[C@....
2 3LEG - BDZ C26 H45 N O19 C[C@H]1[C@....
3 3LEI - FUC C6 H12 O5 C[C@H]1[C@....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 2J1U - A2G GAL BGC FUC n/a n/a
2 2J1V - NAG GAL FUC n/a n/a
3 2J1S - FUL C6 H12 O5 C[C@H]1[C@....
4 2J1T Ka = 1000 M^-1 FUC GAL NAG FUC n/a n/a
5 3LEK - BCW C26 H45 N O19 C[C@H]1[C@....
6 3LEG - BDZ C26 H45 N O19 C[C@H]1[C@....
7 3LEI - FUC C6 H12 O5 C[C@H]1[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BCW; Similar ligands found: 151
No: Ligand ECFP6 Tc MDL keys Tc
1 FUC NAG GAL FUC 1 1
2 FUC GAL NAG FUC 1 1
3 BCW 1 1
4 FUC NDG GAL FUC 1 1
5 GAL NDG FUC FUC 0.940298 1
6 FUC GAL NDG FUC 0.940298 1
7 GAL NAG FUC FUC 0.940298 1
8 BDZ 0.940298 1
9 GAL NAG FUC 0.8 0.978723
10 FUC NDG GAL 0.8 0.978723
11 FUC NAG GAL 0.8 0.978723
12 GAL NDG FUC 0.8 0.978723
13 FUC GAL MAG FUC 0.756757 0.979167
14 NAG GAL FUC 0.753425 0.978723
15 DR3 0.753425 0.978723
16 FUC GAL NDG 0.739726 0.978723
17 FUC GAL NAG 0.739726 0.978723
18 NDG GAL FUC 0.739726 0.978723
19 DR2 0.739726 0.978723
20 FUL GAL NAG 0.739726 0.978723
21 NAG GAL FUC FUC A2G 0.702381 0.959184
22 FUC GAL NAG GAL FUC 0.695122 1
23 FUC GAL NAG A2G FUC 0.662791 0.959184
24 GLC GAL NAG GAL FUC FUC 0.626374 1
25 BGC GAL NAG GAL FUC FUC 0.626374 1
26 FUC GAL NAG A2G 0.613636 0.87037
27 NAG FUC 0.60274 0.93617
28 FUC NAG 0.60274 0.957447
29 LAT FUC 0.6 0.723404
30 FUC GAL GLC 0.6 0.723404
31 GLC GAL FUC 0.6 0.723404
32 BGC GAL FUC 0.6 0.723404
33 FUC LAT 0.6 0.723404
34 MAG FUC GAL 0.594937 0.979167
35 FUC GAL NAG GAL BGC 0.565217 0.978723
36 FUC GAL NAG NON FUC 0.56383 0.854545
37 GLA NAG GAL FUC 0.551724 0.978723
38 GAL NAG GAL FUC 0.551724 0.978723
39 XYS GAL FUC 0.55 0.708333
40 A2G GAL NAG FUC 0.532609 0.959184
41 FUC BGC GAL 0.532468 0.723404
42 BGC FUC GAL FUC A2G 0.521739 1
43 GLC FUC GAL FUC A2G 0.521739 1
44 G4S MAG FUC 0.511111 0.741935
45 FUC BGC GAL NAG 0.51087 0.978723
46 FUC NAG GLA GAL 0.51087 0.958333
47 A2G GLA FUC 0.505882 0.978723
48 NGA GAL FUC 0.505882 0.978723
49 FUC GLA A2G 0.505882 0.978723
50 FUC GAL A2G 0.505882 0.978723
51 A2G GAL FUC 0.505882 0.978723
52 FUC GL0 A2G 0.505882 0.978723
53 A2G GAL BGC FUC 0.5 0.978723
54 FUC BGC GAL NAG GAL 0.494845 0.978723
55 A2G GAL 0.493506 0.957447
56 GAL A2G 0.493506 0.957447
57 NDG GAL 0.493506 0.957447
58 NLC 0.493506 0.957447
59 GAL NGA 0.493506 0.957447
60 GAL NDG 0.493506 0.957447
61 FUC GAL 0.493151 0.702128
62 SIA GLA NAG FUC 0.490909 0.903846
63 NDG FUC SIA GAL 0.490909 0.903846
64 SIA GAL NAG FUC 0.490909 0.903846
65 SIA GAL NDG FUC 0.490909 0.903846
66 NAG FUC SIA GAL 0.490909 0.903846
67 FUC NDG GAL SIA 0.490909 0.903846
68 SGA MAG FUC 0.48913 0.741935
69 BHE 0.47619 0.636364
70 NAG MUB 0.47191 0.94
71 NAG AMU 0.47191 0.94
72 FUC BHG 0.46988 0.636364
73 4YA 0.46988 0.636364
74 BHG FUC 0.46988 0.636364
75 GLA GAL NAG FUC GAL GLC 0.460784 0.978723
76 NAG NGA 0.45679 0.938776
77 NAG A2G 0.45679 0.938776
78 BGC GLA GAL FUC 0.454545 0.723404
79 GAL NGA A2G 0.452381 0.92
80 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.45098 0.957447
81 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.445545 0.94
82 GLA GLA FUC 0.444444 0.723404
83 GAL GAL FUC 0.444444 0.723404
84 GLA GAL FUC 0.444444 0.723404
85 FUC GAL GLA 0.444444 0.723404
86 FUC GLA GLA 0.444444 0.723404
87 GLA GAL NAG 0.44186 0.957447
88 MAN BMA NAG 0.44186 0.957447
89 NAG GAL GAL 0.44186 0.957447
90 MAN MAN BMA 0.441558 0.702128
91 A2G GAL NAG FUC GAL GLC 0.439252 0.959184
92 GLC GAL NAG GAL FUC A2G 0.439252 0.959184
93 CBS 0.439024 0.938776
94 NAG NDG 0.439024 0.938776
95 CBS CBS 0.439024 0.938776
96 NAG GDL 0.439024 0.938776
97 MAN MAN NAG 0.433333 0.918367
98 GAL NAG MAN 0.431818 0.957447
99 MAN NAG GAL 0.431818 0.957447
100 GAL BGC NAG GAL 0.428571 0.957447
101 NAG MAN MMA 0.426966 0.958333
102 G6S NAG 0.426966 0.737705
103 FUC NAG TA5 0.425532 0.69697
104 M6P MAN MAN 0.425287 0.618182
105 BMA MAN MAN 0.425 0.702128
106 NAG MAN GAL BMA NAG MAN NAG GAL 0.424528 0.959184
107 NAG MAN MAN MAN NAG GAL NAG GAL 0.424528 0.959184
108 NAG MAN GAL BMA NDG MAN NAG GAL 0.424528 0.959184
109 MAN BMA NAG NAG MAN NAG GAL GAL 0.424528 0.959184
110 NAG MAN GAL MAN MAN NAG GAL 0.421569 0.938776
111 BGA 0.42 0.854545
112 8VZ 0.419753 0.92
113 NAG NAG NDG 0.418605 0.959184
114 NDG NAG NAG NDG NAG 0.418605 0.959184
115 NAG NAG NAG 0.418605 0.959184
116 NDG NAG NAG NAG 0.418605 0.959184
117 NDG NAG NAG NDG 0.418605 0.959184
118 NAG NAG NAG NAG NAG NAG 0.418605 0.959184
119 NDG NAG NAG 0.418605 0.959184
120 NAG NAG NAG NAG 0.418605 0.959184
121 NAG NAG NAG NAG NAG 0.418605 0.959184
122 NAG NAG NAG NAG NAG NAG NAG NAG 0.418605 0.959184
123 NAG NAG NAG NDG 0.418605 0.959184
124 NAG NAG NAG NAG NDG 0.418605 0.959184
125 CTO 0.418605 0.959184
126 NAG NAG NAG NAG NDG NAG 0.418605 0.959184
127 ASG GCD 0.414894 0.698413
128 L42 0.414894 0.651515
129 NGA GC4 SO4 0.414894 0.698413
130 MAN NAG 0.414634 0.957447
131 NAG MAN BMA 0.413043 0.957447
132 FUC GAL NGA 0.413043 0.916667
133 NAG MAN MAN 0.413043 0.957447
134 NAG MAN MAN MAN NAG 0.412371 0.938776
135 ASG IDR IDR ASG 0.411765 0.730159
136 NAG BMA NAG MAN MAN NAG NAG 0.407407 0.959184
137 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.40708 0.938776
138 NAG BDP 0.406977 0.918367
139 GCD ASG 0.40625 0.6875
140 NGK GCD 0.40625 0.6875
141 NAG MAN BMA NDG MAN NAG GAL 0.405405 0.959184
142 NGA GAL BGC 0.404494 0.957447
143 GAL NAG GAL NAG GAL NAG 0.404255 0.959184
144 NAG GAL GAL NAG 0.404255 0.938776
145 SIA GLA NGS FUC 0.403226 0.734375
146 GAL MGC 0.402439 0.958333
147 NAG GAL NAG 0.402174 0.938776
148 M5G 0.401786 0.938776
149 NAG BDP NAG BDP NAG BDP NAG 0.4 0.94
150 MAN MAN MAN GLC 0.4 0.702128
151 NAG GCU NAG GCU NAG GCU 5AX 0.4 0.94
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3LEK; Ligand: BCW; Similar sites found: 23
This union binding pocket(no: 1) in the query (biounit: 3lek.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2F7A CCU 0.008562 0.4111 1.96078
2 2F7C CCU 0.01143 0.41028 2.61438
3 4PIV NDP 0.01536 0.43029 4.57516
4 4HIA FMN 0.04596 0.41267 4.57516
5 1I1N SAH 0.02921 0.40493 4.57516
6 5TB5 GDP 0.03313 0.40055 4.57516
7 1RRM APR 0.01915 0.41561 5.22876
8 5XVK SAH 0.01755 0.40825 5.22876
9 1QPB PYM 0.03763 0.4054 5.88235
10 4QT2 RAP 0.004143 0.43573 6.10687
11 1NVU GTP 0.04425 0.40519 6.53595
12 5A1S FLC 0.01092 0.40207 7.18954
13 3MJY IJZ 0.04935 0.40028 7.18954
14 3MJY FMN 0.04935 0.40028 7.18954
15 4CLI 5P8 0.0231 0.42406 7.84314
16 4WZ8 3W7 0.03353 0.40519 8.49673
17 3BZF VAL MET ALA PRO ARG ALA LEU LEU LEU 0.02779 0.40209 9.27835
18 1FQ5 0GM 0.03149 0.40293 9.80392
19 3DLS ADP 0.01708 0.40032 10.4575
20 5D6J ATP 0.0149 0.41343 10.8108
21 1FH8 XYP XIF 0.005922 0.42531 19.6078
22 5K7K 6RJ 0.03732 0.40131 19.6078
23 3CQO FUC 0.00000577 0.51396 49.6732
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