Receptor
PDB id Resolution Class Description Source Keywords
1JS8 2.3 Å NON-ENZYME: TRANSPORT STRUCTURE OF A FUNCTIONAL UNIT FROM OCTOPUS HEMOCYANIN OCTOPUS DOFLEINI GLYCOPROTEIN MOLLUSC OXYGEN-TRANSPORT THIOETHER BOND OXYSTORAGE-TRANSPORT COMPLEX
Ref.: CRYSTAL STRUCTURE OF A FUNCTIONAL UNIT FROM OCTOPUS HEMOCYANIN. J.MOL.BIOL. V. 278 855 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CUO A:888;
B:999;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
159.091 Cu2 O2 O1[Cu...
MAN A:992;
 Invalid;
 none;
 submit data
180.156 C6 H12 O6 C([C@...
MAN MAN BMA B:993;
 Valid;
 none;
 submit data
504.438 n/a O(C1O...
NAG NAG B:990;
 Part of Protein;
 none;
 submit data
408.404 n/a O=C(N...
NDG NAG BMA BMA MAN MAN MAN A:890;
 Part of Protein;
 none;
 submit data n/a n/a n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JS8 2.3 Å NON-ENZYME: TRANSPORT STRUCTURE OF A FUNCTIONAL UNIT FROM OCTOPUS HEMOCYANIN OCTOPUS DOFLEINI GLYCOPROTEIN MOLLUSC OXYGEN-TRANSPORT THIOETHER BOND OXYSTORAGE-TRANSPORT COMPLEX
Ref.: CRYSTAL STRUCTURE OF A FUNCTIONAL UNIT FROM OCTOPUS HEMOCYANIN. J.MOL.BIOL. V. 278 855 1998
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 1JS8 - MAN MAN BMA n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 1JS8 - MAN MAN BMA n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 families.
1 1JS8 - MAN MAN BMA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MAN MAN BMA; Similar ligands found: 199
No: Ligand ECFP6 Tc MDL keys Tc
1 MAN MAN BMA 1 1
2 MAN MAN MAN GLC 0.851852 1
3 MAN MAN 0.808511 1
4 BGC BGC 0.808511 1
5 2M4 0.808511 1
6 BMA BMA MAN 0.730769 0.970588
7 M6P MAN MAN 0.721311 0.785714
8 BMA MAN MAN 0.666667 1
9 GLA MBG 0.603774 0.942857
10 FUC GAL 0.578947 0.941176
11 GAL NAG MAN 0.573529 0.733333
12 MAN NAG GAL 0.573529 0.733333
13 GLC GAL 0.535714 1
14 CBK 0.535714 1
15 GAL BGC 0.535714 1
16 BMA GAL 0.535714 1
17 BGC GAL 0.535714 1
18 MAL MAL 0.535714 0.970588
19 GLA GAL 0.535714 1
20 GLA GLA 0.535714 1
21 CBI 0.535714 1
22 BGC GLC 0.535714 1
23 BMA BMA 0.535714 1
24 LBT 0.535714 1
25 MAB 0.535714 1
26 BGC BMA 0.535714 1
27 GLC BGC 0.535714 1
28 LAT 0.535714 1
29 B2G 0.535714 1
30 N9S 0.535714 1
31 MAL 0.535714 1
32 GAL GLC 0.535714 1
33 LAT FUC 0.530303 0.970588
34 FUC LAT 0.530303 0.970588
35 BGC GAL FUC 0.530303 0.970588
36 GLC GAL FUC 0.530303 0.970588
37 FUC GAL GLC 0.530303 0.970588
38 TRE 0.510204 1
39 MAN GLC 0.508772 1
40 LB2 0.508772 1
41 M3M 0.508772 1
42 OPM MAN MAN 0.507042 0.804878
43 GLC GLC GLC GLC GLC 0.5 1
44 GLA GAL GLC 0.5 1
45 B4G 0.5 1
46 GLC GLC BGC 0.5 1
47 BGC BGC BGC BGC BGC BGC 0.5 1
48 CE5 0.5 1
49 BMA BMA BMA BMA BMA 0.5 1
50 GLC BGC BGC BGC BGC BGC 0.5 1
51 CE6 0.5 1
52 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.5 1
53 GLC BGC BGC BGC BGC 0.5 1
54 MTT 0.5 1
55 MT7 0.5 1
56 GLC GLC GLC GLC GLC GLC GLC GLC 0.5 1
57 GLC BGC BGC 0.5 1
58 BMA MAN BMA 0.5 1
59 BGC GLC GLC GLC GLC GLC GLC 0.5 1
60 CEY 0.5 1
61 BMA BMA BMA BMA BMA BMA 0.5 1
62 GAL GAL GAL 0.5 1
63 CEX 0.5 1
64 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.5 1
65 MLR 0.5 1
66 BMA BMA BMA 0.5 1
67 BGC BGC BGC GLC 0.5 1
68 MAN BMA BMA 0.5 1
69 BGC GLC GLC GLC 0.5 1
70 DXI 0.5 1
71 GLC BGC GLC 0.5 1
72 MAN MAN BMA BMA BMA BMA 0.5 1
73 GLC GLC GLC GLC GLC GLC GLC 0.5 1
74 MAN BMA BMA BMA BMA 0.5 1
75 CE8 0.5 1
76 GLC GAL GAL 0.5 1
77 CT3 0.5 1
78 CTT 0.5 1
79 GLC GLC BGC GLC GLC GLC GLC 0.5 1
80 XYS GAL FUC 0.5 0.942857
81 CTR 0.5 1
82 BGC GLC GLC GLC GLC 0.5 1
83 BGC GLC GLC 0.5 1
84 MAN NAG 0.492308 0.733333
85 BMA BMA BMA BMA BMA BMA MAN 0.492063 0.970588
86 MAN BMA BMA BMA BMA BMA 0.492063 0.970588
87 BGC BGC BGC ASO BGC BGC ASO 0.491803 1
88 GLC BGC BGC BGC BGC BGC BGC 0.491803 1
89 GLC BGC BGC BGC 0.491803 1
90 BGC BGC BGC BGC BGC 0.491803 1
91 BGC BGC BGC GLC BGC BGC 0.491803 1
92 BGC BGC BGC 0.491803 1
93 LAT GLA 0.491228 1
94 GLA GAL FUC 0.484848 0.970588
95 FUC GLA GLA 0.484848 0.970588
96 FUC GAL GLA 0.484848 0.970588
97 GAL GAL FUC 0.484848 0.970588
98 GLA GLA FUC 0.484848 0.970588
99 GLA GAL GAL 0.484375 1
100 GLA GAL BGC 0.484375 1
101 U63 0.47541 0.891892
102 GAL FUC 0.47541 0.941176
103 MAN MAN MAN BMA MAN 0.472973 1
104 BGC BGC GLC 0.46875 1
105 GLA EGA 0.467742 0.942857
106 GAL MBG 0.466667 0.942857
107 RZM 0.466667 0.688889
108 MMA MAN 0.466667 0.942857
109 M13 0.466667 0.942857
110 DR5 0.466667 0.942857
111 MDM 0.466667 0.942857
112 NAG BMA MAN MAN MAN MAN MAN 0.461538 0.868421
113 FUC GAL NAG 0.459459 0.717391
114 DR2 0.459459 0.717391
115 FUC GAL NDG 0.459459 0.717391
116 FUL GAL NAG 0.459459 0.717391
117 NDG GAL FUC 0.459459 0.717391
118 BMA MAN 0.459016 0.914286
119 DOM 0.459016 0.942857
120 BGC BGC BGC BGC BGC BGC BGC BGC 0.455882 1
121 BGC BGC BGC BGC 0.455882 1
122 NDG GAL 0.454545 0.733333
123 GAL NDG 0.454545 0.733333
124 NLC 0.454545 0.733333
125 NAG GAL FUC 0.453333 0.717391
126 DR3 0.453333 0.717391
127 FMO 0.453125 0.868421
128 MAN MAN MAN BMA MAN MAN MAN 0.451219 0.942857
129 MAN MAN MAN MAN MAN MAN MAN MAN 0.447059 0.846154
130 GLC GLC GLC GLC GLC GLC 0.442857 1
131 GAL NAG FUC FUC 0.441558 0.702128
132 FUC NAG GAL FUC 0.441558 0.702128
133 GAL NDG FUC FUC 0.441558 0.702128
134 BDZ 0.441558 0.702128
135 BCW 0.441558 0.702128
136 FUC GAL NAG FUC 0.441558 0.702128
137 FUC GAL NDG FUC 0.441558 0.702128
138 FUC NDG GAL FUC 0.441558 0.702128
139 GAL BGC BGC XYS 0.44 0.942857
140 MAL EDO 0.4375 0.942857
141 FUC BGC GAL 0.434783 0.970588
142 BGC GLA GAL FUC 0.434211 0.970588
143 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.433333 0.733333
144 GAL NGA 0.432836 0.733333
145 GAL A2G 0.432836 0.733333
146 A2G GAL 0.432836 0.733333
147 GLC DMJ 0.430769 0.727273
148 NOJ GLC 0.430769 0.727273
149 MVP 0.424242 0.733333
150 ABL 0.424242 0.702128
151 CGC 0.424242 0.941176
152 MAN DGO 0.421875 0.914286
153 BMA FRU 0.421875 0.842105
154 NOY BGC 0.421875 0.75
155 5QP 0.421875 0.885714
156 FRU GAL 0.421875 0.842105
157 FUC GAL NAG GAL BGC 0.420455 0.717391
158 GAL GAL SO4 0.42029 0.702128
159 MAN BMA NAG 0.418919 0.733333
160 GLA GAL NAG 0.418919 0.733333
161 GLA MAN ABE 0.418919 0.916667
162 NAG GAL GAL 0.418919 0.733333
163 MAN MAN MAN MAN 0.416667 1
164 MAN MAN BMA MAN 0.416667 1
165 NAG MAN GAL MAN MAN NAG GAL 0.41573 0.6875
166 9MR 0.415385 0.744186
167 MAN MNM 0.415385 0.75
168 IFM BMA 0.415385 0.744186
169 IFM BGC 0.415385 0.744186
170 BMA IFM 0.415385 0.744186
171 BGC OXZ 0.415385 0.666667
172 GYP 0.415094 0.857143
173 AMG 0.415094 0.857143
174 MMA 0.415094 0.857143
175 MBG 0.415094 0.857143
176 G2F BGC BGC BGC BGC BGC 0.414286 0.868421
177 AML MAN MAN MAN MAN MAN MAN MAN MAN 0.413793 0.825
178 8VZ 0.411765 0.673469
179 GLA GAL BGC 5VQ 0.411765 0.891892
180 GAL NGA A2G 0.410959 0.673469
181 BMA BMA GLA BMA BMA 0.405405 1
182 GAL BGC NAG GAL 0.405063 0.733333
183 FUC GAL MAG FUC 0.405063 0.6875
184 NAG MAN GAL BMA NDG MAN NAG GAL 0.404255 0.673469
185 MAN BMA NAG NAG MAN NAG GAL GAL 0.404255 0.673469
186 NAG MAN GAL BMA NAG MAN NAG GAL 0.404255 0.673469
187 NAG MAN MAN MAN NAG GAL NAG GAL 0.404255 0.673469
188 GLA GLC 0.403226 1
189 GLA BGC 0.403226 1
190 MLB 0.403226 1
191 GAL GAL 0.403226 1
192 LAK 0.403226 1
193 BGC GLA 0.403226 1
194 BMA GLA 0.403226 1
195 GLA BMA 0.403226 1
196 MAN BMA 0.403226 1
197 GLC GLC XYP 0.402778 1
198 GLC GAL NAG GAL FUC FUC 0.402174 0.702128
199 BGC GAL NAG GAL FUC FUC 0.402174 0.702128
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JS8; Ligand: MAN MAN BMA; Similar sites found: 37
This union binding pocket(no: 1) in the query (biounit: 1js8.bio2) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1PIG AGL GLC HMC AGL GLC BGC 0.04001 0.40611 2.03046
2 5HJQ I3P 0.004663 0.40442 2.12766
3 1PKX XMP 0.003612 0.44953 2.28426
4 3A5Y KAA 0.02418 0.41967 2.31884
5 2IID FAD 0.0214 0.42813 2.53807
6 2IID PHE 0.0214 0.42813 2.53807
7 5EZ7 FAD 0.01367 0.41256 2.55102
8 2FV5 541 0.02242 0.414 2.68199
9 1BKC INN 0.009995 0.42143 2.73438
10 1WG8 SAM 0.01053 0.42248 2.80702
11 4ZVI 4S4 0.03194 0.40399 2.91777
12 2XMY CDK 0.0475 0.44051 3.02013
13 3O61 GDD 0.02416 0.43538 3.14136
14 5HWK BEZ 0.007523 0.4094 3.33333
15 2AOT SAH 0.01292 0.418 3.42466
16 2HV8 GTP 0.01548 0.42611 3.48837
17 3NC9 TR3 0.01707 0.4274 3.51438
18 1Y60 H4M 0.01654 0.41881 3.5503
19 2D7C GTP 0.02012 0.41236 3.59281
20 3RWO GDP 0.02291 0.41626 3.78378
21 2JLD AG1 0.009486 0.46082 3.80711
22 4CLI 5P8 0.01579 0.45361 3.97554
23 2H04 4UN 0.0266 0.40903 4.47284
24 3CPJ GDP 0.03219 0.40113 4.4843
25 1N62 MCN 0.006375 0.44211 4.81928
26 4LY9 1YY 0.04653 0.40611 4.82234
27 4KM2 TOP 0.03554 0.42345 5.02793
28 4KM2 ATR 0.0344 0.42345 5.02793
29 4I54 1C1 0.03546 0.41121 5.09915
30 1Q3A NGH 0.02217 0.42163 5.45455
31 3N39 FMN 0.005979 0.44686 5.64263
32 4LX0 BEF GDP 0.02585 0.41066 6.34518
33 4POO SAM 0.01051 0.42705 8.5
34 3S1S SAH 0.01679 0.42056 8.62944
35 4I6H 1C8 0.00449 0.43892 13.6364
36 2Z9I GLY ALA THR VAL 0.008947 0.40956 16.0494
37 3HRD MCN 0.004477 0.46884 19.375
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