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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(C1C...
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 510 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 391 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 1039 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: 178
No: Ligand ECFP6 Tc MDL keys Tc
1 MAN MAN MAN GLC 1 1
2 BMA BMA MAN 0.851852 1
3 MAN MAN BMA 0.851852 1
4 2M4 0.690909 1
5 BMA MAN MAN MAN 0.650794 1
6 BGC BGC BGC GLC BGC BGC 0.622951 1
7 GLC BGC BGC BGC BGC BGC BGC 0.622951 1
8 GLA GAL GAL 0.609375 1
9 OPM MAN MAN 0.575342 0.804878
10 MDM 0.57377 0.942857
11 M13 0.57377 0.942857
12 GAL MBG 0.57377 0.942857
13 BGC BGC BGC BGC BGC BGC BGC BGC 0.573529 1
14 NGR 0.540984 1
15 M3M 0.540984 1
16 MAN GLC 0.540984 1
17 LB2 0.540984 1
18 BMA MAN MAN MAN MAN 0.540541 1
19 GLA GAL NAG 0.527027 0.733333
20 MAN BMA NAG 0.527027 0.733333
21 GLA MBG 0.52459 0.942857
22 MAN MAN MAN BMA MAN 0.519481 1
23 BQZ 0.517241 0.909091
24 GAL NAG MAN 0.513158 0.733333
25 FUC GAL 0.507692 0.941176
26 NAG BMA MAN MAN MAN MAN MAN 0.506173 0.868421
27 GLC NAG GAL GAL FUC 0.494382 0.717391
28 FUC GAL NAG GAL BGC 0.494382 0.717391
29 GAL GLC NAG GAL FUC 0.494382 0.717391
30 P3M 0.493151 0.767442
31 MAN MAN MAN MAN MAN MAN MAN 0.487805 1
32 MAN MAN MAN BMA MAN MAN MAN 0.476744 0.942857
33 GLA MAN RAM RAM ABE MAN GLA 0.474227 0.868421
34 BGC GAL NAG GAL FUC FUC 0.473118 0.702128
35 GLC GAL NAG GAL FUC FUC 0.473118 0.702128
36 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.473118 0.733333
37 GLC GAL FUC 0.472973 0.970588
38 8B7 0.472973 0.970588
39 LAT FUC 0.472973 0.970588
40 FUC GAL GLC 0.472973 0.970588
41 BGC GAL FUC 0.472973 0.970588
42 MAN MAN MAN MAN MAN MAN MAN MAN 0.47191 0.846154
43 LAT NAG GAL 0.46988 0.733333
44 GLC GAL NAG GAL 0.46988 0.733333
45 GAL BGC 0.46875 1
46 LAT 0.46875 1
47 CBK 0.46875 1
48 CBI 0.46875 1
49 MAB 0.46875 1
50 N9S 0.46875 1
51 MAL 0.46875 1
52 LBT 0.46875 1
53 GLA GAL 0.46875 1
54 BGC GAL 0.46875 1
55 BMA GAL 0.46875 1
56 B2G 0.46875 1
57 GLA GLA 0.46875 1
58 BGC BMA 0.46875 1
59 GLC GAL 0.46875 1
60 MAN MAN BMA MAN 0.466667 1
61 MAN MAN MAN MAN 0.466667 1
62 GAL NAG GAL GLC 0.463415 0.733333
63 BGC GAL NAG GAL 0.463415 0.733333
64 NAG GAL GAL NAG GAL 0.457831 0.6875
65 GAL NAG GAL NAG GAL NAG 0.457831 0.673469
66 NAG GAL GAL NAG 0.457831 0.6875
67 AML MAN MAN MAN MAN MAN MAN MAN MAN 0.455556 0.825
68 GAL GAL FUC 0.452055 0.970588
69 GLA GLA FUC 0.452055 0.970588
70 FUC GAL GLA 0.452055 0.970588
71 GLA GAL FUC 0.452055 0.970588
72 FUC GLA GLA 0.452055 0.970588
73 NAG MAN MMA 0.45 0.702128
74 XYS GAL FUC 0.448718 0.942857
75 MAN BMA NAG NAG MAN NAG GAL GAL 0.443299 0.673469
76 NAG MAN MAN MAN NAG GAL NAG GAL 0.443299 0.673469
77 GAL NGA GLA BGC GAL 0.44186 0.733333
78 MAN BMA MAN MAN MAN 0.441558 1
79 M5S 0.441558 1
80 GLC GAL GAL 0.441176 1
81 BGC BGC BGC BGC BGC 0.441176 1
82 GLC BGC GLC 0.441176 1
83 BGC BGC BGC BGC 0.441176 1
84 BGC BGC BGC GLC 0.441176 1
85 MT7 0.441176 1
86 MTT 0.441176 1
87 DXI 0.441176 1
88 BGC GLC GLC GLC GLC GLC GLC 0.441176 1
89 MAN BMA BMA 0.441176 1
90 MLR 0.441176 1
91 MAN BMA BMA BMA BMA 0.441176 1
92 BMA BMA BMA BMA BMA 0.441176 1
93 GLC BGC BGC BGC BGC BGC 0.441176 1
94 GLC BGC BGC BGC BGC 0.441176 1
95 GLC GLC GLC GLC GLC 0.441176 1
96 MAN MAN BMA BMA BMA BMA 0.441176 1
97 CE5 0.441176 1
98 BGC GLC GLC 0.441176 1
99 CEX 0.441176 1
100 GAL GAL GAL 0.441176 1
101 BMA BMA BMA BMA BMA BMA 0.441176 1
102 CE6 0.441176 1
103 GLA GAL BGC 0.441176 1
104 B4G 0.441176 1
105 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.441176 1
106 MAN BMA BMA BMA BMA BMA 0.441176 1
107 CTT 0.441176 1
108 BGC BGC BGC BGC BGC BGC 0.441176 1
109 BGC GLC GLC GLC 0.441176 1
110 GLA GAL GLC 0.441176 1
111 CT3 0.441176 1
112 GLC BGC BGC 0.441176 1
113 CTR 0.441176 1
114 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.441176 1
115 CE8 0.441176 1
116 BGC GLC GLC GLC GLC 0.441176 1
117 BMA MAN BMA 0.441176 1
118 GLC GLC BGC 0.441176 1
119 BGC BGC BGC 0.441176 1
120 BGC BGC GLC 0.441176 1
121 GLC BGC BGC BGC 0.441176 1
122 BMA BMA BMA 0.441176 1
123 CEY 0.441176 1
124 TRE 0.438596 1
125 MAN BMA MAN 0.438356 1
126 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.436893 0.6875
127 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.434343 0.673469
128 M5G 0.431373 0.6875
129 LAT GLA 0.430769 1
130 BGC GLA GAL FUC 0.426829 0.970588
131 DR3 0.426829 0.717391
132 MAN MMA MAN 0.426667 0.942857
133 GAL GAL SO4 0.426667 0.66
134 BGC BGC 0.426471 0.914286
135 BMA BMA 0.426471 0.914286
136 GLA GAL NAG FUC GAL GLC 0.42268 0.717391
137 NAG GAL BGC 0.421687 0.733333
138 NAG MAN BMA NDG MAN NAG GAL 0.421569 0.673469
139 GAL NAG GAL BGC 0.420455 0.702128
140 U63 0.42029 0.891892
141 GAL FUC 0.42029 0.941176
142 NAG MAN BMA 0.419753 0.733333
143 NAG NAG BMA MAN 0.417582 0.634615
144 NAG NAG BMA MAN MAN NAG GAL NAG 0.417476 0.673469
145 CGC 0.416667 0.941176
146 NDG GAL FUC 0.414634 0.717391
147 GAL NAG FUC 0.414634 0.717391
148 FUL GAL NAG 0.414634 0.717391
149 NAG GAL FUC 0.414634 0.717391
150 FUC GAL NAG 0.414634 0.717391
151 FUC GAL NDG 0.414634 0.717391
152 DR2 0.414634 0.717391
153 GLA EGA 0.414286 0.942857
154 NGA GLA GAL BGC 0.413793 0.733333
155 MMA MAN 0.411765 0.942857
156 RZM 0.411765 0.688889
157 DR5 0.411765 0.942857
158 FUC BGC GAL NAG GAL 0.410526 0.717391
159 FUC GAL NAG GAL FUC 0.406593 0.702128
160 DOM 0.405797 0.942857
161 GAL NDG 0.405405 0.733333
162 NLC 0.405405 0.733333
163 NDG GAL 0.405405 0.733333
164 GAL A2G 0.405405 0.733333
165 GAL NGA 0.405405 0.733333
166 A2G GAL 0.405405 0.733333
167 NAG GAL NAG 0.404762 0.6875
168 FMO 0.402778 0.868421
169 NAG NAG BMA MAN MAN MAN MAN 0.401869 0.634615
170 FUC NDG GAL FUC 0.4 0.702128
171 FUC GAL NDG FUC 0.4 0.702128
172 GAL NAG FUC FUC 0.4 0.702128
173 FUC GAL NAG FUC 0.4 0.702128
174 BCW 0.4 0.702128
175 BDZ 0.4 0.702128
176 KDO MAN MAN MAN MAN MAN 0.4 0.868421
177 FUC NAG GAL FUC 0.4 0.702128
178 GAL NDG FUC FUC 0.4 0.702128
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 with APoc: 31
This union binding pocket(no: 1) in the query (biounit: 3o0w.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4NV7 COA 1.0989
2 2A92 NAI 1.0989
3 2P1C GG3 1.4652
4 1T26 NAI 1.8315
5 1T26 GBD 1.8315
6 3COW 52H 2.1978
7 3JU6 ANP 2.1978
8 6EWZ APC 2.53165
9 5N87 N66 2.9304
10 4C3Y ANB 2.9304
11 3CBC DBS 3.0303
12 5KJW 53C 3.663
13 3MVH WFE 3.663
14 2AGC DAO 4.32099
15 4WOE ADP 4.3956
16 2OBD PCW 4.7619
17 5YJS SAL 4.7619
18 2D4V NAD 5.12821
19 5BVE 4VG 5.49451
20 5GVL GI8 6.22711
21 5GVL PLG 6.22711
22 6GNO XDI 6.66667
23 2B7D C1B 7.08661
24 3GZ8 APR 7.40741
25 2HJ4 PNZ 8.42491
26 6D6L FY4 10.5882
27 4NG2 OHN 10.6195
28 5G4J EXT 14.2857
29 1KDK DHT 15.2542
30 3G08 FEE 22.2222
31 4XIZ LPP 24.2857
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