Receptor
PDB id Resolution Class Description Source Keywords
3LEG 2.01 Å NON-ENZYME: BINDING LECTIN DOMAIN OF LECTINOLYSIN COMPLEXED WITH LEWIS Y ANTIGEN STREPTOCOCCUS MITIS LECTIN DOMAIN OF LECTINOLYSIN LEWIS Y 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
BDZ A:1186;
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: BDZ; Similar ligands found: 151
No: Ligand ECFP6 Tc MDL keys Tc
1 BDZ 1 1
2 FUC GAL NDG FUC 1 1
3 GAL NDG FUC FUC 1 1
4 GAL NAG FUC FUC 1 1
5 FUC NAG GAL FUC 0.940298 1
6 FUC NDG GAL FUC 0.940298 1
7 FUC GAL NAG FUC 0.940298 1
8 BCW 0.940298 1
9 GAL NAG FUC 0.8 0.978723
10 FUC NDG GAL 0.8 0.978723
11 GAL NDG FUC 0.8 0.978723
12 FUC NAG GAL 0.8 0.978723
13 NAG GAL FUC 0.753425 0.978723
14 DR3 0.753425 0.978723
15 FUC GAL NDG 0.739726 0.978723
16 FUL GAL NAG 0.739726 0.978723
17 DR2 0.739726 0.978723
18 NDG GAL FUC 0.739726 0.978723
19 FUC GAL NAG 0.739726 0.978723
20 FUC GAL MAG FUC 0.710526 0.979167
21 FUC GAL NAG A2G FUC 0.702381 0.959184
22 NAG GAL FUC FUC A2G 0.662791 0.959184
23 FUC GAL NAG GAL FUC 0.654762 1
24 FUC GAL NAG A2G 0.613636 0.87037
25 NAG FUC 0.60274 0.93617
26 FUC NAG 0.60274 0.957447
27 GLC GAL FUC 0.6 0.723404
28 FUC GAL GLC 0.6 0.723404
29 LAT FUC 0.6 0.723404
30 BGC GAL FUC 0.6 0.723404
31 FUC LAT 0.6 0.723404
32 FUC GAL NAG NON FUC 0.597826 0.854545
33 MAG FUC GAL 0.594937 0.979167
34 GLC GAL NAG GAL FUC FUC 0.591398 1
35 BGC GAL NAG GAL FUC FUC 0.591398 1
36 FUC GAL NAG GAL BGC 0.565217 0.978723
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 GLC FUC GAL FUC A2G 0.538462 1
41 BGC FUC GAL FUC A2G 0.538462 1
42 A2G GAL NAG FUC 0.532609 0.959184
43 FUC BGC GAL 0.512821 0.723404
44 G4S MAG FUC 0.511111 0.741935
45 FUC NAG GLA GAL 0.51087 0.958333
46 FUC GL0 A2G 0.505882 0.978723
47 NGA GAL FUC 0.505882 0.978723
48 A2G GLA FUC 0.505882 0.978723
49 FUC GAL A2G 0.505882 0.978723
50 A2G GAL FUC 0.505882 0.978723
51 FUC GLA A2G 0.505882 0.978723
52 A2G GAL BGC FUC 0.5 0.978723
53 FUC BGC GAL NAG 0.494624 0.978723
54 GAL A2G 0.493506 0.957447
55 GAL NDG 0.493506 0.957447
56 NLC 0.493506 0.957447
57 GAL NGA 0.493506 0.957447
58 NDG GAL 0.493506 0.957447
59 A2G GAL 0.493506 0.957447
60 FUC GAL 0.493151 0.702128
61 NDG FUC SIA GAL 0.490909 0.903846
62 SIA GLA NAG FUC 0.490909 0.903846
63 SIA GAL NAG FUC 0.490909 0.903846
64 SIA GAL NDG FUC 0.490909 0.903846
65 NAG FUC SIA GAL 0.490909 0.903846
66 FUC NDG GAL SIA 0.490909 0.903846
67 SGA MAG FUC 0.48913 0.741935
68 FUC BGC GAL NAG GAL 0.479592 0.978723
69 BHE 0.47619 0.636364
70 NAG AMU 0.47191 0.94
71 NAG MUB 0.47191 0.94
72 4YA 0.46988 0.636364
73 BHG FUC 0.46988 0.636364
74 FUC BHG 0.46988 0.636364
75 GLA GAL NAG FUC GAL GLC 0.460784 0.978723
76 NAG A2G 0.45679 0.938776
77 NAG NGA 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 GLA GAL FUC 0.444444 0.723404
84 GAL GAL FUC 0.444444 0.723404
85 FUC GLA GLA 0.444444 0.723404
86 FUC GAL GLA 0.444444 0.723404
87 NAG GAL GAL 0.44186 0.957447
88 GLA GAL NAG 0.44186 0.957447
89 MAN BMA NAG 0.44186 0.957447
90 MAN MAN BMA 0.441558 0.702128
91 GLC GAL NAG GAL FUC A2G 0.439252 0.959184
92 A2G GAL NAG FUC GAL GLC 0.439252 0.959184
93 NAG GDL 0.439024 0.938776
94 CBS CBS 0.439024 0.938776
95 NAG NDG 0.439024 0.938776
96 CBS 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 ASG GCD 0.430108 0.698413
101 NGA GC4 SO4 0.430108 0.698413
102 GAL BGC NAG GAL 0.428571 0.957447
103 G6S NAG 0.426966 0.737705
104 NAG MAN MMA 0.426966 0.958333
105 ASG IDR IDR ASG 0.425743 0.730159
106 FUC NAG TA5 0.425532 0.69697
107 M6P MAN MAN 0.425287 0.618182
108 BMA MAN MAN 0.425 0.702128
109 NAG MAN GAL BMA NAG MAN NAG GAL 0.424528 0.959184
110 NAG MAN MAN MAN NAG GAL NAG GAL 0.424528 0.959184
111 NAG MAN GAL BMA NDG MAN NAG GAL 0.424528 0.959184
112 MAN BMA NAG NAG MAN NAG GAL GAL 0.424528 0.959184
113 NAG MAN GAL MAN MAN NAG GAL 0.421569 0.938776
114 BGA 0.42 0.854545
115 8VZ 0.419753 0.92
116 NAG NAG NAG NAG NAG 0.418605 0.959184
117 NDG NAG NAG NDG 0.418605 0.959184
118 NDG NAG NAG NAG 0.418605 0.959184
119 CTO 0.418605 0.959184
120 NDG NAG NAG 0.418605 0.959184
121 NDG NAG NAG NDG NAG 0.418605 0.959184
122 NAG NAG NAG 0.418605 0.959184
123 NAG NAG NAG NAG NAG NAG NAG NAG 0.418605 0.959184
124 NAG NAG NAG NDG 0.418605 0.959184
125 NAG NAG NAG NAG NAG NAG 0.418605 0.959184
126 NAG NAG NDG 0.418605 0.959184
127 NAG NAG NAG NAG NDG NAG 0.418605 0.959184
128 NAG NAG NAG NAG 0.418605 0.959184
129 NAG NAG NAG NAG NDG 0.418605 0.959184
130 L42 0.414894 0.651515
131 MAN NAG 0.414634 0.957447
132 NAG MAN BMA 0.413043 0.957447
133 FUC GAL NGA 0.413043 0.916667
134 NAG MAN MAN 0.413043 0.957447
135 NAG MAN MAN MAN NAG 0.412371 0.938776
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 NGK GCD 0.40625 0.6875
140 GCD ASG 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 GCU NAG GCU NAG GCU 5AX 0.4 0.94
150 NAG BDP NAG BDP NAG BDP NAG 0.4 0.94
151 MAN MAN MAN GLC 0.4 0.702128
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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