Receptor
PDB id Resolution Class Description Source Keywords
5XFI 1.65 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF CALSEPA LECTIN IN COMPLEX WITH BIANTENN GLYCAN CALYSTEGIA SEPIUM LECTIN JACALIN-RELATED LECTIN N-GLYCAN GLYCOBIOLOGY SUGAPROTEIN
Ref.: DISTINCT ROLES FOR EACH N-GLYCAN BRANCH INTERACTING MANNOSE-BINDING TYPE JACALIN-RELATED LECTINS ORYSAT CALSEPA. GLYCOBIOLOGY V. 27 1120 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BEZ A:1012;
B:1012;
 Invalid;
Invalid;
 none;
none;
 submit data
122.121 C7 H6 O2 c1ccc...
NAG NAG BMA MAN MAN NAG GAL NAG C:1;
D:1;
 Valid;
Valid;
 none;
none;
 submit data
1479.35 n/a O=C(N...
EDO A:1011;
B:1011;
 Invalid;
Invalid;
 none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
SO4 A:1009;
A:1010;
B:1010;
B:1009;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5XFI 1.65 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF CALSEPA LECTIN IN COMPLEX WITH BIANTENN GLYCAN CALYSTEGIA SEPIUM LECTIN JACALIN-RELATED LECTIN N-GLYCAN GLYCOBIOLOGY SUGAPROTEIN
Ref.: DISTINCT ROLES FOR EACH N-GLYCAN BRANCH INTERACTING MANNOSE-BINDING TYPE JACALIN-RELATED LECTINS ORYSAT CALSEPA. GLYCOBIOLOGY V. 27 1120 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 5XFI - NAG NAG BMA MAN MAN NAG GAL NAG n/a n/a
2 5AV7 - MMA MAN NAG MAN NAG NAG n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 5XFI - NAG NAG BMA MAN MAN NAG GAL NAG n/a n/a
2 5AV7 - MMA MAN NAG MAN NAG NAG n/a n/a
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3R51 Kd = 142 uM MMA C7 H14 O6 CO[C@@H]1[....
2 4DDN Kd = 244 uM AMG C7 H14 O6 CO[C@@H]1[....
3 3R52 Kd = 498 uM GYP C7 H14 O6 CO[C@@H]1[....
4 5XFI - NAG NAG BMA MAN MAN NAG GAL NAG n/a n/a
5 5AV7 - MMA MAN NAG MAN NAG NAG n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NAG NAG BMA MAN MAN NAG GAL NAG; Similar ligands found: 115
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG NAG BMA MAN MAN NAG GAL NAG 1 1
2 NDG BMA MAN MAN NAG GAL NAG 0.98913 1
3 NAG BMA MAN MAN NAG GAL NAG GAL 0.934783 1
4 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.86 0.979592
5 NDG BMA MAN MAN NAG MAN MAN 0.821782 0.979592
6 NAG NAG BMA MAN NAG 0.797872 1
7 BMA MAN MAN NAG GAL NAG 0.787879 0.979592
8 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.777778 0.918367
9 NAG NAG MAN MAN MAN 0.755102 0.979592
10 NAG NAG BMA MAN MAN NAG NAG 0.738318 0.924528
11 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.715686 0.918367
12 C4W NAG FUC BMA MAN MAN NAG GAL NAG 0.70339 0.844828
13 C4W NAG FUC BMA MAN MAN NAG 0.677966 0.942308
14 C4W NAG FUC BMA MAN MAN NAG NAG 0.675214 0.942308
15 NAG GAL NAG GAL 0.673684 0.979592
16 NAG GAL NAG GAL NAG GAL 0.673684 1
17 ALA ASN LYS NAG NAG BMA MAN MAN NAG NAG 0.672414 0.907407
18 NAG ASN NAG BMA MAN MAN NAG NAG 0.672414 0.890909
19 MAN MAN MAN NAG NAG 0.656566 0.979592
20 BGC GAL NAG NAG GAL GAL 0.653846 0.979592
21 NAG NAG BMA MAN MAN MAN MAN 0.649123 0.90566
22 NAG NAG FUL BMA MAN MAN NAG GAL 0.644068 0.924528
23 NAG GAL NAG 0.642105 0.979592
24 NAG BMA MAN MAN MAN MAN 0.625 0.918367
25 NAG NAG NAG NAG NAG NAG NAG NAG 0.619565 1
26 NAG NAG NAG NAG NAG 0.619565 1
27 NAG NAG NAG NAG NAG NAG 0.619565 1
28 NDG NAG NAG NAG NAG 0.619565 1
29 YZ0 MAN MAN NAG MAN 0.598131 0.92
30 NAG GAL GAL 0.589474 0.918367
31 C4W NAG FUC BMA MAN NAG 0.588235 0.942308
32 GDL NAG 0.576087 0.979592
33 C4W NAG FUC BMA MAN NAG GAL 0.575 0.844828
34 GAL NAG GAL NAG GAL 0.558824 0.979592
35 BGC GAL GLA NGA 0.548077 0.918367
36 MAN NAG GAL 0.545455 0.918367
37 BGC GAL NAG 0.544554 0.918367
38 NAG GAL 0.543478 0.918367
39 BMA Z4Y NAG 0.537736 0.9
40 MMA MAN NAG MAN NAG NAG 0.537037 0.98
41 YZ0 MAN Z4Y NAG MAN 0.528926 0.867925
42 C4W NAG FUC BMA MAN MAN NAG GAL SIA NAG 0.525974 0.803279
43 GAL NAG GAL 0.524752 0.918367
44 MMA MAN NAG 0.524752 0.92
45 NAG GAL BGC GAL 0.524272 0.918367
46 NAG NAG BMA MAN 0.518182 0.90566
47 NAG GAL FUC A2G 0.509804 0.938776
48 NAG NAG NAG TMX 0.509615 0.844828
49 BGC FUC GAL NAG GAL 0.508772 0.938776
50 C4W NAG FUC BMA MAN 0.508333 0.942308
51 BGC GAL NGA 0.504951 0.918367
52 MAN BMA MAN MAN MAN MAN MAN 0.5 0.68
53 BMA MAN NAG 0.490385 0.918367
54 NAG GAL NAG GAL SIA 0.488722 0.924528
55 BGC GAL NAG GAL FUC 0.486957 0.938776
56 GLC GAL NAG GAL FUC A2G 0.483607 1
57 1GN ACY GAL 1GN BGC ACY GAL BGC 0.482456 0.979592
58 NAG GAL FUC GLA 0.481818 0.938776
59 MAN MAN MAN MAN MAN MAN MAN 0.481481 0.673469
60 NAG G6S 0.480769 0.707692
61 NAG NAG BMA 0.476636 0.90566
62 A2G GAL NAG 0.476636 0.979592
63 BGC GAL NAG GAL 0.476636 0.918367
64 BGC GAL GLA NGA GAL 0.472727 0.918367
65 MAN MAN NAG 0.471698 0.882353
66 BGC GAL NAG GAL FUC FUC 0.470588 0.959184
67 C4W NAG FUC BMA 0.470085 0.942308
68 MAN AML MAN MAN MAN MAN MAN MAN MAN 0.469565 0.618182
69 NDG GLA GLC NAG GLC RAM 0.468254 1
70 NDG GLA NAG GLC RAM 0.467742 1
71 NDG NAG GLA NAG GLC RAM 0.467742 1
72 NAG NAG NAG NAG NAG NAG NAG 0.457944 0.924528
73 NAG NAG NAG NAG 0.457944 0.924528
74 NAG NAG NAG 0.457944 0.924528
75 BGC FUC GAL NAG 0.45614 0.938776
76 BGC GAL FUC A2G 0.448276 0.938776
77 SN5 SN5 0.445545 0.811321
78 MBG A2G 0.445545 0.92
79 BGC GAL NGA GAL 0.444444 0.918367
80 MAN NAG 0.444444 0.918367
81 GLC GAL NAG GAL FUC GLA 0.442623 0.938776
82 NAG NGT NAG 0.442478 0.830508
83 NAG BMA MAN MAN MAN MAN MAN 0.441441 0.673077
84 NAG NOJ NAG NAG 0.441441 0.875
85 NAG NOJ NAG 0.441441 0.857143
86 NDG NAG 0.441176 1
87 GYP GZL NAG 0.439655 0.867925
88 C4W NAG FUC BMA MAN NAG GAL SIA 0.432258 0.803279
89 BGC GAL NAG GAL SIA 0.431655 0.924528
90 AMV NAG AMU NAG 0.431034 0.960784
91 Z4S NAG NAG 0.428571 0.924528
92 Z3Q NGA 0.423423 0.8
93 A2G NAG 0.421569 0.979592
94 MBG NAG 0.421569 0.92
95 MAN MAN MAN GLC 0.417476 0.673469
96 GAL NAG 0.417476 0.918367
97 6Y2 0.417391 0.765625
98 NAG NAG BMA BMA 0.417391 0.907407
99 NAG GAL FUC FUC A2G 0.416667 1
100 NAG FUC GAL FUC A2G 0.416667 1
101 NAG GCU NAG GCD 0.414062 0.907407
102 NAG GAL UNU 0.412281 0.96
103 KDO MAN MAN MAN MAN MAN 0.412214 0.673077
104 BDP NPO NDG BDP NDG 0.410853 0.765625
105 AMU NAG 0.410714 0.98
106 GAL FUC A2G 0.409091 0.938776
107 NAA AMI NAA 0.408333 0.753846
108 AO3 0.408333 0.753846
109 UMG 0.406504 0.875
110 TVD GAL 0.405941 0.96
111 BMA NGT MAN MAN 0.403361 0.677966
112 BGC FUC GAL FUC A2G 0.403361 0.959184
113 NDG FUC GAL FUC 0.401786 0.959184
114 NAG GAL FUC FUC 0.401786 0.959184
115 A2G THR GAL NAG 0.401639 0.960784
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG NAG BMA MAN MAN NAG GAL NAG; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5XFI; Ligand: NAG NAG BMA MAN MAN NAG GAL NAG; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 5xfi.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5YRI GLC GLC 17.6056
2 5YRF GLC GLC 17.6056
3 5YRL GLC GLC 17.6056
4 5YRL GLC GLC 17.6056
5 3VY6 BGC BGC 29.078
Pocket No.: 2; Query (leader) PDB : 5XFI; Ligand: NAG NAG BMA MAN MAN NAG GAL NAG; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 5xfi.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5YRI GLC GLC 17.6056
2 5YRF GLC GLC 17.6056
3 5YRL GLC GLC 17.6056
4 5YRL GLC GLC 17.6056
5 3VY6 BGC BGC 29.078
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