Receptor
PDB id Resolution Class Description Source Keywords
1AFA 2 Å NON-ENZYME: BINDING STRUCTURAL BASIS OF GALACTOSE RECOGNITION IN C-TYPE ANIMAL LECTINS RATTUS NORVEGICUS C-TYPE LECTIN CALCIUM-BINDING PROTEIN
Ref.: STRUCTURAL BASIS OF GALACTOSE RECOGNITION BY C-TYPE ANIMAL LECTINS. J.BIOL.CHEM. V. 271 6679 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA 1:2;
1:227;
1:3;
2:1;
2:2;
2:227;
3:1;
3:227;
3:3;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
CL 1:4;
3:4;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
MBG 1:1;
2:3;
3:2;
Valid;
Valid;
Valid;
none;
Atoms found LESS than expected: % Diff = 0;
none;
submit data
194.182 C7 H14 O6 COC1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1BCJ 2.1 Å NON-ENZYME: BINDING MANNOSE-BINDING PROTEIN-A MUTANT (QPDWGHV) COMPLEXED WITH N- ACETYL-D-GALACTOSAMINE RATTUS NORVEGICUS LECTIN C-TYPE LECTIN CALCIUM-BINDING PROTEIN
Ref.: MECHANISM OF N-ACETYLGALACTOSAMINE BINDING TO A C-TYPE ANIMAL LECTIN CARBOHYDRATE-RECOGNITION DOMAIN. J.BIOL.CHEM. V. 273 19502 1998
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 403 families.
1 1BCJ Kd = 0.2 mM NGA C8 H15 N O6 CC(=O)NC1C....
2 1AFB - NGA C8 H15 N O6 CC(=O)NC1C....
3 1KWW - MFU C7 H14 O5 CC1C(C(C(C....
4 1KX0 - MAN MAN n/a n/a
5 1KWX - MFB C7 H14 O5 CC1C(C(C(C....
6 1KWY - MAN MAN n/a n/a
7 1KWU - MMA C7 H14 O6 COC1C(C(C(....
8 1FIH - NGA C8 H15 N O6 CC(=O)NC1C....
9 4KMB - G4S MAG FUC n/a n/a
10 1BCH - NGA C8 H15 N O6 CC(=O)NC1C....
11 1KWZ - MAN MAN n/a n/a
12 1AFA - MBG C7 H14 O6 COC1C(C(C(....
13 3KMB - FUC C6 H12 O5 CC1C(C(C(C....
14 1KWV - NAG C8 H15 N O6 CC(=O)NC1C....
15 2KMB - SIA GAL MAG FUC n/a n/a
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 316 families.
1 2MSB Ki = 1.3 mM NAG BMA MAN MAN MAN MAN MAN n/a n/a
2 1KZE - MAN C6 H12 O6 C(C1C(C(C(....
3 1RDN Ki = 14.4 mM NDG C8 H15 N O6 CC(=O)NC1C....
4 1KZD - NAG C8 H15 N O6 CC(=O)NC1C....
5 1RDK Ki = 114 mM GAL C6 H12 O6 C(C1C(C(C(....
6 1RDI Ki = 8.8 mM MFU C7 H14 O5 CC1C(C(C(C....
7 1RDL Ki = 5.7 mM MMA C7 H14 O6 COC1C(C(C(....
8 1KZC - MAN C6 H12 O6 C(C1C(C(C(....
9 1KZB - MAN C6 H12 O6 C(C1C(C(C(....
10 1RDJ Ki = 21.7 mM MFB C7 H14 O5 CC1C(C(C(C....
11 1RDM Ki = 5.7 mM MMA C7 H14 O6 COC1C(C(C(....
12 1KZA - MAN C6 H12 O6 C(C1C(C(C(....
13 1KWY - MAN MAN n/a n/a
14 1KWU - MMA C7 H14 O6 COC1C(C(C(....
15 1FIH - NGA C8 H15 N O6 CC(=O)NC1C....
16 4KMB - G4S MAG FUC n/a n/a
17 1BCH - NGA C8 H15 N O6 CC(=O)NC1C....
18 1KWZ - MAN MAN n/a n/a
19 1AFA - MBG C7 H14 O6 COC1C(C(C(....
20 3KMB - FUC C6 H12 O5 CC1C(C(C(C....
21 1KWV - NAG C8 H15 N O6 CC(=O)NC1C....
22 2KMB - SIA GAL MAG FUC n/a n/a
50% Homology Family (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 145 families.
1 3IKR - MAN C6 H12 O6 C(C1C(C(C(....
2 1PWB - GLC C6 H12 O6 C(C1C(C(C(....
3 3IKQ - MAN C6 H12 O6 C(C1C(C(C(....
4 3IKP - IPD C6 H11 O9 P C1(C(C(C(C....
5 3IKN - GAL C6 H12 O6 C(C1C(C(C(....
6 2MSB Ki = 1.3 mM NAG BMA MAN MAN MAN MAN MAN n/a n/a
7 1KZD - NAG C8 H15 N O6 CC(=O)NC1C....
8 1RDK Ki = 114 mM GAL C6 H12 O6 C(C1C(C(C(....
9 1RDI Ki = 8.8 mM MFU C7 H14 O5 CC1C(C(C(C....
10 1RDL Ki = 5.7 mM MMA C7 H14 O6 COC1C(C(C(....
11 1KZC - MAN C6 H12 O6 C(C1C(C(C(....
12 1KZB - MAN C6 H12 O6 C(C1C(C(C(....
13 1RDJ Ki = 21.7 mM MFB C7 H14 O5 CC1C(C(C(C....
14 1RDM Ki = 5.7 mM MMA C7 H14 O6 COC1C(C(C(....
15 1KZA - MAN C6 H12 O6 C(C1C(C(C(....
16 1AFB - NGA C8 H15 N O6 CC(=O)NC1C....
17 1KWW - MFU C7 H14 O5 CC1C(C(C(C....
18 1KX0 - MAN MAN n/a n/a
19 1KWX - MFB C7 H14 O5 CC1C(C(C(C....
20 1KWY - MAN MAN n/a n/a
21 1KWU - MMA C7 H14 O6 COC1C(C(C(....
22 1FIH - NGA C8 H15 N O6 CC(=O)NC1C....
23 4KMB - G4S MAG FUC n/a n/a
24 1BCH - NGA C8 H15 N O6 CC(=O)NC1C....
25 1KWZ - MAN MAN n/a n/a
26 1AFA - MBG C7 H14 O6 COC1C(C(C(....
27 3KMB - FUC C6 H12 O5 CC1C(C(C(C....
28 1KWV - NAG C8 H15 N O6 CC(=O)NC1C....
29 2KMB - SIA GAL MAG FUC n/a n/a
30 4DN8 - BMA C6 H12 O6 C(C1C(C(C(....
31 2RIA ic50 = 2.7 mM 289 C7 H14 O7 C(C(C1C(C(....
32 3G81 - MMA C7 H14 O6 COC1C(C(C(....
33 2ORJ - BM3 C8 H15 N O6 CC(=O)NC1C....
34 2GGX ic50 = 0.32 mM NPJ C18 H25 N O13 c1cc(ccc1[....
35 2OS9 - INS C6 H12 O6 C1(C(C(C(C....
36 2RIE - 293 C7 H14 O6 C1C(C(C(OC....
37 2RIC - GMH GMH n/a n/a
38 2GGU ic50 = 0.94 mM MLR C18 H32 O16 C(C1C(C(C(....
39 3G83 - MAN MAN n/a n/a
40 3G84 - MAN MAN n/a n/a
41 2ORK ic50 = 1.4 mM IPD C6 H11 O9 P C1(C(C(C(C....
42 2RID ic50 = 1.7 mM 291 C11 H19 N O8 C=CCOC1C(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MBG; Similar ligands found: 143
No: Ligand ECFP6 Tc MDL keys Tc
1 AMG 1 1
2 MMA 1 1
3 GYP 1 1
4 MBG 1 1
5 MAN MMA 0.651163 0.914286
6 DR5 0.613636 0.914286
7 MMA MAN 0.613636 0.914286
8 MDM 0.613636 0.914286
9 M13 0.613636 0.914286
10 TRE 0.583333 0.857143
11 GLA MBG 0.581395 0.914286
12 MA3 0.525 0.914286
13 M1P 0.512195 0.674419
14 GL1 0.512195 0.674419
15 XGP 0.512195 0.674419
16 G1P 0.512195 0.674419
17 DEG 0.488889 0.837838
18 MAN MAN 0.478261 0.857143
19 2M4 0.478261 0.857143
20 WZ1 0.470588 0.842105
21 MAG 0.468085 0.727273
22 2F8 0.468085 0.727273
23 RGG 0.466667 0.909091
24 MAN MMA MAN 0.464286 0.914286
25 GLC SSG SGC SGC MA3 0.462963 0.842105
26 GAL MGC 0.462963 0.680851
27 BGC SSG SSG SGC MA3 0.462963 0.842105
28 BGC SGC SGC GTM 0.462963 0.842105
29 HEX GLC 0.458333 0.775
30 GLC HEX 0.458333 0.775
31 GAT 0.458333 0.674419
32 BHG 0.458333 0.775
33 JZR 0.458333 0.775
34 SMD 0.45098 0.842105
35 2GS 0.45 1
36 B7G 0.44898 0.756098
37 KGM 0.44898 0.756098
38 2M8 0.446809 0.882353
39 GTM BGC BGC 0.442623 0.842105
40 BOG 0.44 0.756098
41 HSJ 0.44 0.756098
42 BNG 0.44 0.756098
43 GLC GLO 0.44 0.909091
44 R1P 0.439024 0.6
45 BGC GAL 0.4375 0.857143
46 EBQ 0.4375 0.810811
47 EBG 0.4375 0.810811
48 B2G 0.4375 0.857143
49 GLC GAL 0.4375 0.857143
50 GLA GAL 0.4375 0.857143
51 LBT 0.4375 0.857143
52 MAL MAL 0.4375 0.833333
53 MAN BMA 0.4375 0.857143
54 M3M 0.4375 0.857143
55 CBK 0.4375 0.857143
56 MAB 0.4375 0.857143
57 N9S 0.4375 0.857143
58 BMA GAL 0.4375 0.857143
59 BGC BMA 0.4375 0.857143
60 LB2 0.4375 0.857143
61 GLC GLC 0.4375 0.857143
62 CBI 0.4375 0.857143
63 LAT 0.4375 0.857143
64 BGC GLC 0.4375 0.857143
65 MAL 0.4375 0.857143
66 GAL BGC 0.4375 0.857143
67 GLC BGC 0.4375 0.857143
68 GAL GAL 0.4375 0.857143
69 GAL GLC 0.4375 0.857143
70 GAL FUC 0.431373 0.857143
71 MBG A2G 0.431034 0.680851
72 A2G MBG 0.431034 0.680851
73 LAK 0.428571 0.857143
74 BGC GLA 0.428571 0.857143
75 GLA BGC 0.428571 0.857143
76 BMA GLA 0.428571 0.857143
77 MLB 0.428571 0.857143
78 GLA BMA 0.428571 0.857143
79 GLA GLC 0.428571 0.857143
80 WZ2 0.42623 0.842105
81 GAL PHB 0.423077 0.783784
82 GLA EGA 0.423077 0.861111
83 BGC BGC SGC MGL 0.415385 0.842105
84 MGL SGC GLC GLC 0.415385 0.842105
85 MAN MAN BMA 0.415094 0.857143
86 VAM 0.415094 0.842105
87 HNV 0.413793 0.842105
88 WZ3 0.412698 0.888889
89 BMA MAN 0.411765 0.833333
90 DOM 0.411765 0.810811
91 BMA BMA 0.411765 0.833333
92 SER MAN 0.411765 0.75
93 BGC BGC 0.411765 0.833333
94 GLC FRU 0.411765 0.789474
95 SUC 0.411765 0.789474
96 SWE 0.411765 0.789474
97 MFB 0.410256 0.727273
98 MFU 0.410256 0.727273
99 XLM 0.407407 0.888889
100 FK9 0.407407 0.756098
101 GLC BGC BGC BGC BGC 0.403846 0.857143
102 MAN BMA BMA BMA BMA 0.403846 0.857143
103 BGC BGC BGC BGC 0.403846 0.857143
104 GLC GLC GLC GLC GLC GLC 0.403846 0.857143
105 GLC GLC GLC GLC 0.403846 0.857143
106 GLC BGC BGC 0.403846 0.857143
107 GLC GLC GLC GLC GLC 0.403846 0.857143
108 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.403846 0.857143
109 B4G 0.403846 0.857143
110 MT7 0.403846 0.857143
111 BGC BGC BGC GLC 0.403846 0.857143
112 CEY 0.403846 0.857143
113 CEX 0.403846 0.857143
114 MAN MAN BMA BMA BMA BMA 0.403846 0.857143
115 GLC GLC BGC GLC GLC GLC GLC 0.403846 0.857143
116 MLR 0.403846 0.857143
117 BGC BGC BGC 0.403846 0.857143
118 BGC BGC BGC BGC BGC 0.403846 0.857143
119 GLC BGC BGC BGC BGC BGC 0.403846 0.857143
120 BMA BMA BMA BMA BMA 0.403846 0.857143
121 BMA BMA BMA BMA BMA BMA 0.403846 0.857143
122 CTR 0.403846 0.857143
123 BGC GLC GLC GLC 0.403846 0.857143
124 BGC GLC GLC GLC GLC GLC GLC 0.403846 0.857143
125 BGC GLC GLC GLC GLC 0.403846 0.857143
126 BGC GLC GLC 0.403846 0.857143
127 MAN BMA BMA 0.403846 0.857143
128 GLC GLC GLC GLC BGC 0.403846 0.857143
129 MTT 0.403846 0.857143
130 CT3 0.403846 0.857143
131 MAN BMA BMA BMA BMA BMA 0.403846 0.857143
132 CE5 0.403846 0.857143
133 CE8 0.403846 0.857143
134 GLA GAL GLC 0.403846 0.857143
135 GAL GAL GAL 0.403846 0.857143
136 GLC GLC GLC GLC GLC GLC GLC 0.403846 0.857143
137 GLC GLC GLC 0.403846 0.857143
138 DXI 0.403846 0.857143
139 BGC BGC BGC BGC BGC BGC 0.403846 0.857143
140 CTT 0.403846 0.857143
141 CE6 0.403846 0.857143
142 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.403846 0.857143
143 GLC GLC GLC BGC 0.403846 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1BCJ; Ligand: NGA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1bcj.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Pocket No.: 2; Query (leader) PDB : 1BCJ; Ligand: NGA; Similar sites found: 9
This union binding pocket(no: 2) in the query (biounit: 1bcj.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 1PWB GLC GLC 0.00000005343 0.75979
2 1PWB GLC 0.00000006593 0.74126
3 2VUZ NAG BMA NAG MAN MAN NAG NAG 0.00002109 0.5453
4 2GGX NPJ 0.000004648 0.53006
5 4DN8 BMA 0.0000005464 0.4612
6 1G1T SIA GAL MAG FUC 0.003657 0.43825
7 3PAK MAN 0.0000047 0.43579
8 4C9G CXT 0.01422 0.40676
9 3ATY FMN 0.02494 0.40289
Pocket No.: 3; Query (leader) PDB : 1BCJ; Ligand: NGA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1bcj.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
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