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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(C1C...
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 209 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 175 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 149 families.
1 1JS8 - MAN MAN BMA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MAN MAN BMA; Similar ligands found: 194
No: Ligand ECFP6 Tc MDL keys Tc
1 BMA BMA MAN 1 1
2 MAN MAN BMA 1 1
3 MAN MAN MAN GLC 0.851852 1
4 2M4 0.808511 1
5 BMA MAN MAN MAN 0.655172 1
6 GLA MBG 0.603774 0.942857
7 FUC GAL 0.578947 0.941176
8 GAL NAG MAN 0.573529 0.733333
9 BMA MAN MAN MAN MAN 0.558824 1
10 BQZ 0.538462 0.909091
11 LBT 0.535714 1
12 GAL BGC 0.535714 1
13 LAT 0.535714 1
14 BMA GAL 0.535714 1
15 GLC GAL 0.535714 1
16 CBI 0.535714 1
17 BGC GAL 0.535714 1
18 B2G 0.535714 1
19 GLA GLA 0.535714 1
20 MAL 0.535714 1
21 N9S 0.535714 1
22 GLA GAL 0.535714 1
23 BGC BMA 0.535714 1
24 MAB 0.535714 1
25 CBK 0.535714 1
26 8B7 0.530303 0.970588
27 BGC GAL FUC 0.530303 0.970588
28 LAT FUC 0.530303 0.970588
29 FUC GAL GLC 0.530303 0.970588
30 GLC GAL FUC 0.530303 0.970588
31 TRE 0.510204 1
32 MAN GLC 0.508772 1
33 M3M 0.508772 1
34 NGR 0.508772 1
35 LB2 0.508772 1
36 OPM MAN MAN 0.507042 0.804878
37 GLC BGC GLC 0.5 1
38 CE8 0.5 1
39 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.5 1
40 CTT 0.5 1
41 GLC GLC BGC 0.5 1
42 GAL GAL GAL 0.5 1
43 DXI 0.5 1
44 BGC BGC BGC BGC BGC BGC 0.5 1
45 MAN BMA BMA BMA BMA BMA 0.5 1
46 GLC BGC BGC 0.5 1
47 GLA GAL GLC 0.5 1
48 CT3 0.5 1
49 MAN MAN MAN MAN MAN MAN MAN 0.5 1
50 BGC BGC BGC BGC 0.5 1
51 BGC GLC GLC GLC 0.5 1
52 CEY 0.5 1
53 BGC GLC GLC GLC GLC 0.5 1
54 B4G 0.5 1
55 MAN BMA BMA BMA BMA 0.5 1
56 BMA BMA BMA BMA BMA 0.5 1
57 CTR 0.5 1
58 BMA BMA BMA BMA BMA BMA 0.5 1
59 XYS GAL FUC 0.5 0.942857
60 GLC BGC BGC BGC BGC BGC 0.5 1
61 GLC GAL GAL 0.5 1
62 CEX 0.5 1
63 GLC GLC GLC GLC GLC 0.5 1
64 BGC GLC GLC 0.5 1
65 CE5 0.5 1
66 BGC BGC BGC BGC BGC 0.5 1
67 BMA MAN BMA 0.5 1
68 BGC GLC GLC GLC GLC GLC GLC 0.5 1
69 CE6 0.5 1
70 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.5 1
71 GLA GAL BGC 0.5 1
72 BMA BMA BMA 0.5 1
73 GLC BGC BGC BGC 0.5 1
74 MTT 0.5 1
75 BGC BGC GLC 0.5 1
76 BGC BGC BGC 0.5 1
77 MT7 0.5 1
78 MAN BMA BMA 0.5 1
79 GLC BGC BGC BGC BGC 0.5 1
80 MAN MAN BMA BMA BMA BMA 0.5 1
81 BGC BGC BGC GLC 0.5 1
82 MLR 0.5 1
83 GLC BGC BGC BGC BGC BGC BGC 0.491803 1
84 BGC BGC BGC GLC BGC BGC 0.491803 1
85 LAT GLA 0.491228 1
86 GAL GAL FUC 0.484848 0.970588
87 GLA GAL FUC 0.484848 0.970588
88 FUC GAL GLA 0.484848 0.970588
89 FUC GLA GLA 0.484848 0.970588
90 GLA GLA FUC 0.484848 0.970588
91 GLA GAL GAL 0.484375 1
92 GAL FUC 0.47541 0.941176
93 U63 0.47541 0.891892
94 MAN MAN MAN BMA MAN 0.472973 1
95 GLA EGA 0.467742 0.942857
96 GAL MBG 0.466667 0.942857
97 MMA MAN 0.466667 0.942857
98 RZM 0.466667 0.688889
99 M13 0.466667 0.942857
100 DR5 0.466667 0.942857
101 MDM 0.466667 0.942857
102 NAG BMA MAN MAN MAN MAN MAN 0.461538 0.868421
103 NDG GAL FUC 0.459459 0.717391
104 FUC GAL NAG 0.459459 0.717391
105 DR2 0.459459 0.717391
106 FUL GAL NAG 0.459459 0.717391
107 NAG GAL FUC 0.459459 0.717391
108 GAL NAG FUC 0.459459 0.717391
109 FUC GAL NDG 0.459459 0.717391
110 DOM 0.459016 0.942857
111 BGC BGC 0.459016 0.914286
112 BMA BMA 0.459016 0.914286
113 BGC BGC BGC BGC BGC BGC BGC BGC 0.455882 1
114 NLC 0.454545 0.733333
115 GAL NDG 0.454545 0.733333
116 NDG GAL 0.454545 0.733333
117 DR3 0.453333 0.717391
118 FMO 0.453125 0.868421
119 MAN MAN MAN BMA MAN MAN MAN 0.451219 0.942857
120 MAN MAN MAN MAN MAN MAN MAN MAN 0.447059 0.846154
121 GAL NAG FUC FUC 0.441558 0.702128
122 FUC GAL NAG FUC 0.441558 0.702128
123 FUC NDG GAL FUC 0.441558 0.702128
124 GAL NDG FUC FUC 0.441558 0.702128
125 FUC NAG GAL FUC 0.441558 0.702128
126 BDZ 0.441558 0.702128
127 BCW 0.441558 0.702128
128 FUC GAL NDG FUC 0.441558 0.702128
129 GAL BGC BGC XYS 0.44 0.942857
130 GDQ GLC 0.439394 0.666667
131 MAL EDO 0.4375 0.942857
132 FUC BGC GAL 0.434783 0.970588
133 BGC GLA GAL FUC 0.434211 0.970588
134 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.433333 0.733333
135 GAL A2G 0.432836 0.733333
136 GAL NGA 0.432836 0.733333
137 A2G GAL 0.432836 0.733333
138 NOJ GLC 0.430769 0.695652
139 MAN BMA MAN 0.426471 1
140 MVP 0.424242 0.733333
141 ABL 0.424242 0.702128
142 CGC 0.424242 0.941176
143 BMA FRU 0.421875 0.842105
144 FRU GAL 0.421875 0.842105
145 5QP 0.421875 0.885714
146 MAN DGO 0.421875 0.914286
147 FUC GAL NAG GAL BGC 0.420455 0.717391
148 GLC NAG GAL GAL FUC 0.420455 0.717391
149 GAL GLC NAG GAL FUC 0.420455 0.717391
150 GLA MAN ABE 0.418919 0.916667
151 MAN BMA NAG 0.418919 0.733333
152 GLA GAL NAG 0.418919 0.733333
153 MAN MAN MAN MAN 0.416667 1
154 MAN MAN BMA MAN 0.416667 1
155 9MR 0.415385 0.744186
156 BGC OXZ 0.415385 0.666667
157 BMA IFM 0.415385 0.711111
158 IFM BMA 0.415385 0.711111
159 IFM BGC 0.415385 0.711111
160 AMG 0.415094 0.857143
161 GYP 0.415094 0.857143
162 MBG 0.415094 0.857143
163 MMA 0.415094 0.857143
164 GAL GAL SO4 0.414286 0.66
165 G2F BGC BGC BGC BGC BGC 0.414286 0.868421
166 AML MAN MAN MAN MAN MAN MAN MAN MAN 0.413793 0.825
167 8VZ 0.411765 0.673469
168 GLA GAL BGC 5VQ 0.411765 0.891892
169 MAN MNM 0.409091 0.702128
170 GLC DMJ 0.409091 0.695652
171 NOY BGC 0.409091 0.702128
172 NAG MAN BMA 0.407895 0.733333
173 BMA BMA GLA BMA BMA 0.405405 1
174 GAL BGC NAG GAL 0.405063 0.733333
175 MAN BMA NAG NAG MAN NAG GAL GAL 0.404255 0.673469
176 NAG MAN MAN MAN NAG GAL NAG GAL 0.404255 0.673469
177 GLA BGC 0.403226 1
178 GAL GLC 0.403226 1
179 GLA BMA 0.403226 1
180 MAN MAN 0.403226 1
181 MLB 0.403226 1
182 GLC BGC 0.403226 1
183 BGC GLC 0.403226 1
184 GAL GAL 0.403226 1
185 BMA MAN 0.403226 1
186 GLC GLC 0.403226 1
187 LAK 0.403226 1
188 GLA GLC 0.403226 1
189 BMA GLA 0.403226 1
190 BGC GLA 0.403226 1
191 MAN BMA 0.403226 1
192 GLC GLC XYP 0.402778 1
193 GLC GAL NAG GAL FUC FUC 0.402174 0.702128
194 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 with APoc: 94
This union binding pocket(no: 1) in the query (biounit: 1js8.bio2) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 5TS5 FAD 1.52284
2 6EOM ALA LYS 1.52284
3 2YVK MRU 1.60428
4 5TA6 79D 1.77665
5 2V2V V12 1.84502
6 4A1O JLN 2.03046
7 1PIG AGL GLC HMC AGL GLC BGC 2.03046
8 3FC2 IBI 2.08955
9 4NTC FAD 2.08955
10 3KRL KRL 2.08955
11 5HJQ I3P 2.12766
12 2F9W PAU 2.21402
13 5UY8 AMZ 2.28426
14 4DCT GDP 2.28426
15 3A5Y KAA 2.31884
16 4GV8 DUP 2.36686
17 2IID FAD 2.53807
18 2IID PHE 2.53807
19 2QF7 COA 2.53807
20 5EZ7 FAD 2.55102
21 2FV5 541 2.68199
22 4WUP 3UF 2.69231
23 1BKC INN 2.73438
24 1G51 AMO 2.79188
25 1WG8 SAM 2.80702
26 5O96 SAM 2.85714
27 4ZVI 4S4 2.91777
28 3GC8 B45 2.97297
29 2F9L GDP 3.01508
30 2XMY CDK 3.02013
31 3O61 GDD 3.14136
32 2BPM 529 3.23625
33 5OVX AY5 3.27869
34 3AHQ FAD 3.29949
35 5HWK BEZ 3.33333
36 2AOT SAH 3.42466
37 3TKA SAM 3.45821
38 2HV8 GTP 3.48837
39 3NC9 TR3 3.51438
40 1Y60 H4M 3.5503
41 2D7C GTP 3.59281
42 3RWO GDP 3.78378
43 2JLD AG1 3.80711
44 1E5D FMN 3.80711
45 4CLI 5P8 3.97554
46 3NGL NAP 3.98551
47 3M31 FAD 4.12371
48 1VD3 U2P 4.14747
49 2BNF UTP 4.14938
50 3RK1 ATP 4.21941
51 5XVS UDP 4.22164
52 1T36 ADP 4.31472
53 2H04 4UN 4.47284
54 3CPJ GDP 4.4843
55 1KOR ARG 4.56853
56 1KOR SIN 4.56853
57 1KOR ANP 4.56853
58 3HCH RSM 4.79452
59 1N62 MCN 4.81928
60 4LY9 1YY 4.82234
61 2B3D FAD 4.90196
62 1N2X SAM 4.98339
63 4KM2 TOP 5.02793
64 4KM2 ATR 5.02793
65 3T2C 13P 5.07614
66 1T3Q MCN 5.35714
67 1Q3A NGH 5.45455
68 4QMN DB8 5.48387
69 4ZQX ATP 5.48523
70 5UJ3 CE4 5.51724
71 4YSW NAI 5.58376
72 4YSW FAD 5.58376
73 3N39 FMN 5.64263
74 4LHW GNP 5.74713
75 4WP9 ZDA 6.21469
76 4LX0 BEF GDP 6.34518
77 4JWJ SAH 6.43564
78 5O2D 9HH 6.5
79 4ZOH MCN 6.54762
80 1W62 PYC 7.61421
81 1MMQ RRS 7.64706
82 5JCZ GDP 8.37563
83 2XK9 XK9 8.38509
84 2BL9 NDP 8.40336
85 2BL9 CP6 8.40336
86 4POO SAM 8.5
87 3S1S SAH 8.62944
88 4OZJ ADP 9.79021
89 4I6H 1C8 13.6364
90 5J6H NCA 16
91 2Z9I GLY ALA THR VAL 16.0494
92 5O74 GDP 18.8889
93 3HRD MCN 19.375
94 5ZCO TGL 23.7288
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