Receptor
PDB id Resolution Class Description Source Keywords
3O0W 1.95 Å NON-ENZYME: BINDING STRUCTURAL BASIS OF CARBOHYDRATE RECOGNITION BY CALRETICULIN MUS MUSCULUS JELLY ROLL FOLD CHAPERONE CARBOHYDRATE BINDING; CALCIUM BI
Ref.: STRUCTURAL BASIS OF CARBOHYDRATE RECOGNITION BY CALRETICULIN. J.BIOL.CHEM. V. 285 38612 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:377;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
MAN MAN MAN GLC A:1;
Valid;
none;
Kd = 0.7 uM
666.579 n/a O(C1O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3O0W 1.95 Å NON-ENZYME: BINDING STRUCTURAL BASIS OF CARBOHYDRATE RECOGNITION BY CALRETICULIN MUS MUSCULUS JELLY ROLL FOLD CHAPERONE CARBOHYDRATE BINDING; CALCIUM BI
Ref.: STRUCTURAL BASIS OF CARBOHYDRATE RECOGNITION BY CALRETICULIN. J.BIOL.CHEM. V. 285 38612 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 3O0X Kd = 0.7 uM MAN MAN MAN GLC n/a n/a
2 3O0W Kd = 0.7 uM MAN MAN MAN GLC 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 355 families.
1 3O0X Kd = 0.7 uM MAN MAN MAN GLC n/a n/a
2 3O0W Kd = 0.7 uM MAN MAN MAN GLC n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5HCF - BGC C6 H12 O6 C([C@@H]1[....
2 3O0X Kd = 0.7 uM MAN MAN MAN GLC n/a n/a
3 3O0W Kd = 0.7 uM MAN MAN MAN GLC n/a n/a
4 5HCA - BGC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MAN MAN MAN GLC; Similar ligands found: 191
No: Ligand ECFP6 Tc MDL keys Tc
1 MAN MAN MAN GLC 1 1
2 MAN MAN BMA 0.851852 1
3 BGC BGC 0.690909 1
4 2M4 0.690909 1
5 MAN MAN 0.690909 1
6 BMA MAN MAN 0.66129 1
7 M6P MAN MAN 0.637681 0.785714
8 BMA BMA MAN 0.633333 0.970588
9 BGC BGC BGC 0.622951 1
10 BGC BGC BGC BGC BGC 0.622951 1
11 GLC BGC BGC BGC 0.622951 1
12 GLC BGC BGC BGC BGC BGC BGC 0.622951 1
13 BGC BGC BGC ASO BGC BGC ASO 0.622951 1
14 BGC BGC BGC GLC BGC BGC 0.622951 1
15 GLA GAL GAL 0.609375 1
16 GLA GAL BGC 0.609375 1
17 OPM MAN MAN 0.575342 0.804878
18 M13 0.57377 0.942857
19 MDM 0.57377 0.942857
20 GAL MBG 0.57377 0.942857
21 BGC BGC BGC BGC 0.573529 1
22 BGC BGC BGC BGC BGC BGC BGC BGC 0.573529 1
23 MAN GLC 0.540984 1
24 M3M 0.540984 1
25 LB2 0.540984 1
26 MAN BMA NAG 0.527027 0.733333
27 NAG GAL GAL 0.527027 0.733333
28 GLA GAL NAG 0.527027 0.733333
29 GLA MBG 0.52459 0.942857
30 MAN MAN MAN BMA MAN 0.519481 1
31 GAL NAG MAN 0.513158 0.733333
32 MAN NAG GAL 0.513158 0.733333
33 FUC GAL 0.507692 0.941176
34 NAG BMA MAN MAN MAN MAN MAN 0.506173 0.868421
35 BGC BGC GLC 0.5 1
36 FUC GAL NAG GAL BGC 0.494382 0.717391
37 P3M 0.493151 0.767442
38 MAN MAN MAN BMA MAN MAN MAN 0.476744 0.942857
39 GLA MAN RAM RAM ABE MAN GLA 0.474227 0.868421
40 BGC GAL NAG GAL FUC FUC 0.473118 0.702128
41 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.473118 0.733333
42 GLC GAL NAG GAL FUC FUC 0.473118 0.702128
43 BGC GAL FUC 0.472973 0.970588
44 LAT FUC 0.472973 0.970588
45 GLC GAL FUC 0.472973 0.970588
46 FUC GAL GLC 0.472973 0.970588
47 FUC LAT 0.472973 0.970588
48 MAN MAN MAN MAN MAN MAN MAN MAN 0.47191 0.846154
49 GLC GAL NAG GAL 0.46988 0.733333
50 GLA GLA 0.46875 1
51 LAT 0.46875 1
52 BGC GAL 0.46875 1
53 LBT 0.46875 1
54 GLA GAL 0.46875 1
55 CBI 0.46875 1
56 BGC GLC 0.46875 1
57 N9S 0.46875 1
58 GAL GLC 0.46875 1
59 BMA BMA 0.46875 1
60 GLC GAL 0.46875 1
61 MAB 0.46875 1
62 MAL MAL 0.46875 0.970588
63 BMA GAL 0.46875 1
64 GAL BGC 0.46875 1
65 B2G 0.46875 1
66 MAL 0.46875 1
67 BGC BMA 0.46875 1
68 GLC BGC 0.46875 1
69 CBK 0.46875 1
70 MAN MAN MAN MAN 0.466667 1
71 MAN MAN BMA MAN 0.466667 1
72 LAT NAG GAL 0.463415 0.733333
73 BGC GAL NAG GAL 0.463415 0.733333
74 GAL NAG GAL BGC 0.463415 0.733333
75 NAG GAL GAL NAG 0.457831 0.6875
76 GAL NAG GAL NAG GAL NAG 0.457831 0.673469
77 NAG GAL GAL NAG GAL 0.457831 0.6875
78 AML MAN MAN MAN MAN MAN MAN MAN MAN 0.455556 0.825
79 GLA GAL FUC 0.452055 0.970588
80 GAL GAL FUC 0.452055 0.970588
81 FUC GAL GLA 0.452055 0.970588
82 FUC GLA GLA 0.452055 0.970588
83 GLA GLA FUC 0.452055 0.970588
84 NAG MAN MMA 0.45 0.702128
85 XYS GAL FUC 0.448718 0.942857
86 NAG MAN MAN MAN NAG GAL NAG GAL 0.443299 0.673469
87 MAN BMA NAG NAG MAN NAG GAL GAL 0.443299 0.673469
88 NAG MAN GAL BMA NAG MAN NAG GAL 0.443299 0.673469
89 NAG MAN GAL BMA NDG MAN NAG GAL 0.443299 0.673469
90 GAL NGA GLA BGC GAL 0.44186 0.733333
91 MAN BMA MAN MAN MAN 0.441558 1
92 M5S 0.441558 1
93 CTR 0.441176 1
94 GLC GLC BGC 0.441176 1
95 GLC BGC BGC BGC BGC 0.441176 1
96 BMA BMA BMA BMA BMA BMA 0.441176 1
97 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.441176 1
98 CTT 0.441176 1
99 MTT 0.441176 1
100 GLC BGC GLC 0.441176 1
101 BGC GLC GLC 0.441176 1
102 MT7 0.441176 1
103 CT3 0.441176 1
104 GLC GLC GLC GLC GLC 0.441176 1
105 GLC GLC BGC GLC GLC GLC GLC 0.441176 1
106 CEY 0.441176 1
107 GLC BGC BGC 0.441176 1
108 MAN BMA BMA 0.441176 1
109 BMA BMA BMA 0.441176 1
110 GLC GLC GLC GLC GLC GLC GLC GLC 0.441176 1
111 CE8 0.441176 1
112 BGC GLC GLC GLC 0.441176 1
113 CE5 0.441176 1
114 GLC GLC GLC GLC GLC GLC GLC 0.441176 1
115 GLC GAL GAL 0.441176 1
116 BMA BMA BMA BMA BMA 0.441176 1
117 GAL GAL GAL 0.441176 1
118 MAN MAN BMA BMA BMA BMA 0.441176 1
119 CE6 0.441176 1
120 B4G 0.441176 1
121 BGC GLC GLC GLC GLC GLC GLC 0.441176 1
122 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.441176 1
123 MAN BMA BMA BMA BMA 0.441176 1
124 CEX 0.441176 1
125 BGC BGC BGC GLC 0.441176 1
126 GLC BGC BGC BGC BGC BGC 0.441176 1
127 DXI 0.441176 1
128 BMA MAN BMA 0.441176 1
129 GLA GAL GLC 0.441176 1
130 MLR 0.441176 1
131 BGC GLC GLC GLC GLC 0.441176 1
132 BGC BGC BGC BGC BGC BGC 0.441176 1
133 TRE 0.438596 1
134 MAN NAG 0.438356 0.733333
135 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.436893 0.6875
136 MAN BMA BMA BMA BMA BMA 0.43662 0.970588
137 BMA BMA BMA BMA BMA BMA MAN 0.43662 0.970588
138 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.434343 0.673469
139 GAL GAL SO4 0.432432 0.702128
140 M5G 0.431373 0.6875
141 LAT GLA 0.430769 1
142 DR3 0.426829 0.717391
143 NAG GAL FUC 0.426829 0.717391
144 BGC GLA GAL FUC 0.426829 0.970588
145 MAN MMA MAN 0.426667 0.942857
146 BMA MAN 0.426471 0.914286
147 GLA GAL NAG FUC GAL GLC 0.42268 0.717391
148 NAG GAL BGC 0.421687 0.733333
149 NAG MAN BMA NDG MAN NAG GAL 0.421569 0.673469
150 GAL FUC 0.42029 0.941176
151 U63 0.42029 0.891892
152 NAG NAG BMA MAN 0.417582 0.634615
153 CGC 0.416667 0.941176
154 FUC GAL NAG 0.414634 0.717391
155 NDG GAL FUC 0.414634 0.717391
156 FUC GAL NDG 0.414634 0.717391
157 FUL GAL NAG 0.414634 0.717391
158 DR2 0.414634 0.717391
159 GLA EGA 0.414286 0.942857
160 NGA GLA GAL BGC 0.413793 0.733333
161 GLA MAN RAM ABE GLA MAN RAM ABE 0.412371 0.868421
162 GLA MAN RAM TYV GLA MAN RAM TYV 0.412371 0.868421
163 MMA MAN 0.411765 0.942857
164 RZM 0.411765 0.688889
165 DR5 0.411765 0.942857
166 FUC BGC GAL NAG GAL 0.410526 0.717391
167 NAG MAN GAL MAN MAN NAG GAL 0.410526 0.6875
168 GLC GLC GLC GLC 0.407895 1
169 FUC GAL NAG GAL FUC 0.406593 0.702128
170 NAG BMA MAN MAN MAN MAN 0.406593 0.733333
171 DOM 0.405797 0.942857
172 GAL A2G 0.405405 0.733333
173 GAL NDG 0.405405 0.733333
174 GAL NGA 0.405405 0.733333
175 NLC 0.405405 0.733333
176 NDG GAL 0.405405 0.733333
177 A2G GAL 0.405405 0.733333
178 NAG GAL NAG 0.404762 0.6875
179 GLC DMJ 0.402778 0.727273
180 NOJ GLC 0.402778 0.727273
181 FMO 0.402778 0.868421
182 NAG NAG BMA MAN MAN MAN MAN 0.401869 0.634615
183 FUC GAL NAG FUC 0.4 0.702128
184 BDZ 0.4 0.702128
185 GAL NDG FUC FUC 0.4 0.702128
186 FUC NAG GAL FUC 0.4 0.702128
187 GAL NAG FUC FUC 0.4 0.702128
188 FUC GAL NDG FUC 0.4 0.702128
189 BCW 0.4 0.702128
190 FUC NDG GAL FUC 0.4 0.702128
191 KDO MAN MAN MAN MAN MAN 0.4 0.868421
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3O0W; Ligand: MAN MAN MAN GLC; Similar sites found: 13
This union binding pocket(no: 1) in the query (biounit: 3o0w.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2A92 NAI 0.0316 0.40397 1.0989
2 2P1C GG3 0.0309 0.40101 1.4652
3 1T26 NAI 0.04794 0.40392 1.8315
4 3JU6 ANP 0.005673 0.40281 2.1978
5 5N87 N66 0.01073 0.43033 2.9304
6 5KJW 53C 0.000938 0.41143 3.663
7 3MVH WFE 0.03216 0.40013 3.663
8 2OBD PCW 0.02272 0.40903 4.7619
9 2D4V NAD 0.02653 0.40185 5.12821
10 3TAY MN0 0.02819 0.40052 6.74847
11 4NG2 OHN 0.02193 0.40028 10.6195
12 3G08 FEE 0.04338 0.41299 22.2222
13 4XIZ LPP 0.03279 0.40315 24.2857
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