Receptor
PDB id Resolution Class Description Source Keywords
1WS4 1.9 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF JACALIN- ME-ALPHA-MANNOSE COMPLEX: PROMISCUITY VS SPECIFICITY ARTOCARPUS INTEGER BETA-PRISM-I FOLD POST TRANSLATIONAL PROTEOLYSIS LECTIN GALACTOSE-SPECIFIC SUGAR BINDING PROTEIN
Ref.: STRUCTURAL BASIS FOR THE ENERGETICS OF JACALIN-SUGAR INTERACTIONS: PROMISCUITY VERSUS SPECIFICITY J.MOL.BIOL. V. 347 181 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AMG E:503;
Valid;
none;
submit data
194.182 C7 H14 O6 CO[C@...
GYP A:501;
C:502;
G:504;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 1 mM
194.182 C7 H14 O6 CO[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1WS4 1.9 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF JACALIN- ME-ALPHA-MANNOSE COMPLEX: PROMISCUITY VS SPECIFICITY ARTOCARPUS INTEGER BETA-PRISM-I FOLD POST TRANSLATIONAL PROTEOLYSIS LECTIN GALACTOSE-SPECIFIC SUGAR BINDING PROTEIN
Ref.: STRUCTURAL BASIS FOR THE ENERGETICS OF JACALIN-SUGAR INTERACTIONS: PROMISCUITY VERSUS SPECIFICITY J.MOL.BIOL. V. 347 181 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 1WS4 Kd = 1 mM GYP C7 H14 O6 CO[C@@H]1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 1WS4 Kd = 1 mM GYP C7 H14 O6 CO[C@@H]1[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 1WS4 Kd = 1 mM GYP C7 H14 O6 CO[C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AMG; Similar ligands found: 156
No: Ligand ECFP6 Tc MDL keys Tc
1 MBG 1 1
2 AMG 1 1
3 MMA 1 1
4 GYP 1 1
5 MAN MMA 0.651163 0.914286
6 GAL MBG 0.613636 0.914286
7 DR5 0.613636 0.914286
8 M13 0.613636 0.914286
9 MMA MAN 0.613636 0.914286
10 MDM 0.613636 0.914286
11 TRE 0.583333 0.857143
12 GLA MBG 0.581395 0.914286
13 MA3 0.525 0.914286
14 XGP 0.512195 0.674419
15 M1P 0.512195 0.674419
16 G1P 0.512195 0.674419
17 GL1 0.512195 0.674419
18 DEG 0.488889 0.837838
19 BGC BGC 0.478261 0.857143
20 MAN MAN 0.478261 0.857143
21 2M4 0.478261 0.857143
22 WZ1 0.470588 0.842105
23 MAG 0.468085 0.727273
24 2F8 0.468085 0.727273
25 RGG 0.466667 0.909091
26 MAN MMA MAN 0.464286 0.914286
27 GLC SSG SGC SGC MA3 0.462963 0.842105
28 BGC SGC SGC GTM 0.462963 0.842105
29 BGC SSG SSG SGC MA3 0.462963 0.842105
30 GAL MGC 0.462963 0.680851
31 GAT 0.458333 0.674419
32 JZR 0.458333 0.775
33 BHG 0.458333 0.775
34 HEX GLC 0.458333 0.775
35 GLC HEX 0.458333 0.775
36 SMD 0.45098 0.842105
37 2GS 0.45 1
38 KGM 0.44898 0.756098
39 B7G 0.44898 0.756098
40 LAT GLA 0.446809 0.857143
41 2M8 0.446809 0.882353
42 GTM BGC BGC 0.442623 0.842105
43 BOG 0.44 0.756098
44 GLC GLO 0.44 0.909091
45 HSJ 0.44 0.756098
46 BNG 0.44 0.756098
47 R1P 0.439024 0.6
48 GLA GAL 0.4375 0.857143
49 BGC GAL 0.4375 0.857143
50 GLC BGC 0.4375 0.857143
51 GLC GAL 0.4375 0.857143
52 BGC BMA 0.4375 0.857143
53 BMA BMA 0.4375 0.857143
54 EBQ 0.4375 0.810811
55 M3M 0.4375 0.857143
56 LB2 0.4375 0.857143
57 MAB 0.4375 0.857143
58 56N 0.4375 0.805556
59 EBG 0.4375 0.810811
60 CBK 0.4375 0.857143
61 LAT 0.4375 0.857143
62 GAL BGC 0.4375 0.857143
63 BMA GAL 0.4375 0.857143
64 MAL MAL 0.4375 0.833333
65 B2G 0.4375 0.857143
66 MAN GLC 0.4375 0.857143
67 N9S 0.4375 0.857143
68 GAL GLC 0.4375 0.857143
69 GLA GLA 0.4375 0.857143
70 LBT 0.4375 0.857143
71 CBI 0.4375 0.857143
72 BGC GLC 0.4375 0.857143
73 MAL 0.4375 0.857143
74 GAL FUC 0.431373 0.857143
75 BMA BMA MAN 0.431373 0.833333
76 A2G MBG 0.431034 0.680851
77 MBG A2G 0.431034 0.680851
78 GLA GLC 0.428571 0.857143
79 GLA BMA 0.428571 0.857143
80 MLB 0.428571 0.857143
81 MAN BMA 0.428571 0.857143
82 BMA GLA 0.428571 0.857143
83 GAL GAL 0.428571 0.857143
84 LAK 0.428571 0.857143
85 BGC GLA 0.428571 0.857143
86 GLA BGC 0.428571 0.857143
87 WZ2 0.42623 0.842105
88 GLA EGA 0.423077 0.861111
89 GAL PHB 0.423077 0.783784
90 RZM 0.42 0.666667
91 T6P 0.42 0.666667
92 MGL SGC GLC GLC 0.415385 0.842105
93 BGC BGC SGC MGL 0.415385 0.842105
94 VAM 0.415094 0.842105
95 MAN MAN BMA 0.415094 0.857143
96 NAG MBG 0.413793 0.680851
97 HNV 0.413793 0.842105
98 WZ3 0.412698 0.888889
99 MAN MAN MAN 0.411765 0.857143
100 SUC 0.411765 0.789474
101 SER MAN 0.411765 0.75
102 SWE 0.411765 0.789474
103 BMA MAN 0.411765 0.833333
104 DOM 0.411765 0.810811
105 GLC GLC GLC 0.411765 0.857143
106 MAN 7D1 0.411765 0.810811
107 GLC GLC GLC GLC GLC BGC 0.411765 0.857143
108 GLC GLC GLC GLC BGC 0.411765 0.857143
109 GLC FRU 0.411765 0.789474
110 MFU 0.410256 0.727273
111 MFB 0.410256 0.727273
112 XLM 0.407407 0.888889
113 3X8 0.407407 0.763158
114 FK9 0.407407 0.756098
115 GLC GAL GAL 0.403846 0.857143
116 BMA BMA BMA 0.403846 0.857143
117 BGC GLC GLC 0.403846 0.857143
118 MAN BMA BMA BMA BMA 0.403846 0.857143
119 GLC BGC BGC BGC BGC BGC 0.403846 0.857143
120 DXI 0.403846 0.857143
121 CTT 0.403846 0.857143
122 CTR 0.403846 0.857143
123 BGC GLC GLC GLC GLC 0.403846 0.857143
124 MAN MAN BMA BMA BMA BMA 0.403846 0.857143
125 GLC GLC GLC GLC GLC 0.403846 0.857143
126 BGC BGC BGC BGC BGC BGC 0.403846 0.857143
127 CE6 0.403846 0.857143
128 GLA GAL GLC 0.403846 0.857143
129 CE5 0.403846 0.857143
130 BGC BGC BGC GLC 0.403846 0.857143
131 BGC GLC GLC GLC 0.403846 0.857143
132 CE8 0.403846 0.857143
133 MAN BMA BMA 0.403846 0.857143
134 GLC BGC GLC 0.403846 0.857143
135 CT3 0.403846 0.857143
136 GLC GLC BGC GLC GLC GLC GLC 0.403846 0.857143
137 BMA BMA BMA BMA BMA 0.403846 0.857143
138 CEX 0.403846 0.857143
139 B4G 0.403846 0.857143
140 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.403846 0.857143
141 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.403846 0.857143
142 U63 0.403846 0.769231
143 MLR 0.403846 0.857143
144 CEY 0.403846 0.857143
145 GLC BGC BGC 0.403846 0.857143
146 GLC GLC GLC GLC GLC GLC GLC GLC 0.403846 0.857143
147 MT7 0.403846 0.857143
148 GLC GLC GLC GLC GLC GLC GLC 0.403846 0.857143
149 GLC BGC BGC BGC BGC 0.403846 0.857143
150 BMA BMA BMA BMA BMA BMA 0.403846 0.857143
151 MTT 0.403846 0.857143
152 BMA MAN BMA 0.403846 0.857143
153 GLC GLC BGC 0.403846 0.857143
154 BGC GLC GLC GLC GLC GLC GLC 0.403846 0.857143
155 GAL GAL GAL 0.403846 0.857143
156 GLC 7LQ 0.4 0.857143
Ligand no: 2; Ligand: GYP; Similar ligands found: 156
No: Ligand ECFP6 Tc MDL keys Tc
1 MBG 1 1
2 AMG 1 1
3 MMA 1 1
4 GYP 1 1
5 MAN MMA 0.651163 0.914286
6 GAL MBG 0.613636 0.914286
7 DR5 0.613636 0.914286
8 M13 0.613636 0.914286
9 MMA MAN 0.613636 0.914286
10 MDM 0.613636 0.914286
11 TRE 0.583333 0.857143
12 GLA MBG 0.581395 0.914286
13 MA3 0.525 0.914286
14 XGP 0.512195 0.674419
15 M1P 0.512195 0.674419
16 G1P 0.512195 0.674419
17 GL1 0.512195 0.674419
18 DEG 0.488889 0.837838
19 BGC BGC 0.478261 0.857143
20 MAN MAN 0.478261 0.857143
21 2M4 0.478261 0.857143
22 WZ1 0.470588 0.842105
23 MAG 0.468085 0.727273
24 2F8 0.468085 0.727273
25 RGG 0.466667 0.909091
26 MAN MMA MAN 0.464286 0.914286
27 GLC SSG SGC SGC MA3 0.462963 0.842105
28 BGC SGC SGC GTM 0.462963 0.842105
29 BGC SSG SSG SGC MA3 0.462963 0.842105
30 GAL MGC 0.462963 0.680851
31 GAT 0.458333 0.674419
32 JZR 0.458333 0.775
33 BHG 0.458333 0.775
34 HEX GLC 0.458333 0.775
35 GLC HEX 0.458333 0.775
36 SMD 0.45098 0.842105
37 2GS 0.45 1
38 KGM 0.44898 0.756098
39 B7G 0.44898 0.756098
40 LAT GLA 0.446809 0.857143
41 2M8 0.446809 0.882353
42 GTM BGC BGC 0.442623 0.842105
43 BOG 0.44 0.756098
44 GLC GLO 0.44 0.909091
45 HSJ 0.44 0.756098
46 BNG 0.44 0.756098
47 R1P 0.439024 0.6
48 GLA GAL 0.4375 0.857143
49 BGC GAL 0.4375 0.857143
50 GLC BGC 0.4375 0.857143
51 GLC GAL 0.4375 0.857143
52 BGC BMA 0.4375 0.857143
53 BMA BMA 0.4375 0.857143
54 EBQ 0.4375 0.810811
55 M3M 0.4375 0.857143
56 LB2 0.4375 0.857143
57 MAB 0.4375 0.857143
58 56N 0.4375 0.805556
59 EBG 0.4375 0.810811
60 CBK 0.4375 0.857143
61 LAT 0.4375 0.857143
62 GAL BGC 0.4375 0.857143
63 BMA GAL 0.4375 0.857143
64 MAL MAL 0.4375 0.833333
65 B2G 0.4375 0.857143
66 MAN GLC 0.4375 0.857143
67 N9S 0.4375 0.857143
68 GAL GLC 0.4375 0.857143
69 GLA GLA 0.4375 0.857143
70 LBT 0.4375 0.857143
71 CBI 0.4375 0.857143
72 BGC GLC 0.4375 0.857143
73 MAL 0.4375 0.857143
74 GAL FUC 0.431373 0.857143
75 BMA BMA MAN 0.431373 0.833333
76 A2G MBG 0.431034 0.680851
77 MBG A2G 0.431034 0.680851
78 GLA GLC 0.428571 0.857143
79 GLA BMA 0.428571 0.857143
80 MLB 0.428571 0.857143
81 MAN BMA 0.428571 0.857143
82 BMA GLA 0.428571 0.857143
83 GAL GAL 0.428571 0.857143
84 LAK 0.428571 0.857143
85 BGC GLA 0.428571 0.857143
86 GLA BGC 0.428571 0.857143
87 WZ2 0.42623 0.842105
88 GLA EGA 0.423077 0.861111
89 GAL PHB 0.423077 0.783784
90 RZM 0.42 0.666667
91 T6P 0.42 0.666667
92 MGL SGC GLC GLC 0.415385 0.842105
93 BGC BGC SGC MGL 0.415385 0.842105
94 VAM 0.415094 0.842105
95 MAN MAN BMA 0.415094 0.857143
96 NAG MBG 0.413793 0.680851
97 HNV 0.413793 0.842105
98 WZ3 0.412698 0.888889
99 MAN MAN MAN 0.411765 0.857143
100 SUC 0.411765 0.789474
101 SER MAN 0.411765 0.75
102 SWE 0.411765 0.789474
103 BMA MAN 0.411765 0.833333
104 DOM 0.411765 0.810811
105 GLC GLC GLC 0.411765 0.857143
106 MAN 7D1 0.411765 0.810811
107 GLC GLC GLC GLC GLC BGC 0.411765 0.857143
108 GLC GLC GLC GLC BGC 0.411765 0.857143
109 GLC FRU 0.411765 0.789474
110 MFU 0.410256 0.727273
111 MFB 0.410256 0.727273
112 XLM 0.407407 0.888889
113 3X8 0.407407 0.763158
114 FK9 0.407407 0.756098
115 GLC GAL GAL 0.403846 0.857143
116 BMA BMA BMA 0.403846 0.857143
117 BGC GLC GLC 0.403846 0.857143
118 MAN BMA BMA BMA BMA 0.403846 0.857143
119 GLC BGC BGC BGC BGC BGC 0.403846 0.857143
120 DXI 0.403846 0.857143
121 CTT 0.403846 0.857143
122 CTR 0.403846 0.857143
123 BGC GLC GLC GLC GLC 0.403846 0.857143
124 MAN MAN BMA BMA BMA BMA 0.403846 0.857143
125 GLC GLC GLC GLC GLC 0.403846 0.857143
126 BGC BGC BGC BGC BGC BGC 0.403846 0.857143
127 CE6 0.403846 0.857143
128 GLA GAL GLC 0.403846 0.857143
129 CE5 0.403846 0.857143
130 BGC BGC BGC GLC 0.403846 0.857143
131 BGC GLC GLC GLC 0.403846 0.857143
132 CE8 0.403846 0.857143
133 MAN BMA BMA 0.403846 0.857143
134 GLC BGC GLC 0.403846 0.857143
135 CT3 0.403846 0.857143
136 GLC GLC BGC GLC GLC GLC GLC 0.403846 0.857143
137 BMA BMA BMA BMA BMA 0.403846 0.857143
138 CEX 0.403846 0.857143
139 B4G 0.403846 0.857143
140 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.403846 0.857143
141 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.403846 0.857143
142 U63 0.403846 0.769231
143 MLR 0.403846 0.857143
144 CEY 0.403846 0.857143
145 GLC BGC BGC 0.403846 0.857143
146 GLC GLC GLC GLC GLC GLC GLC GLC 0.403846 0.857143
147 MT7 0.403846 0.857143
148 GLC GLC GLC GLC GLC GLC GLC 0.403846 0.857143
149 GLC BGC BGC BGC BGC 0.403846 0.857143
150 BMA BMA BMA BMA BMA BMA 0.403846 0.857143
151 MTT 0.403846 0.857143
152 BMA MAN BMA 0.403846 0.857143
153 GLC GLC BGC 0.403846 0.857143
154 BGC GLC GLC GLC GLC GLC GLC 0.403846 0.857143
155 GAL GAL GAL 0.403846 0.857143
156 GLC 7LQ 0.4 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1WS4; Ligand: GYP; Similar sites found: 31
This union binding pocket(no: 1) in the query (biounit: 1ws4.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4GLL NAD 0.01348 0.41535 3.7594
2 4ETZ C2E 0.02424 0.40256 3.7594
3 4QRH 0O2 0.004216 0.43642 4.51128
4 5HGZ ACO 0.007514 0.42522 4.51128
5 4RDN 6MD 0.01426 0.40511 5.26316
6 5JQ1 ZPF 0.006356 0.41602 6.01504
7 3DLS ADP 0.009783 0.40932 6.76692
8 1T66 FLU 0.006489 0.40168 6.76692
9 4X1T UDP 0.01016 0.41393 7.5188
10 4ZNO SUC 0.0003511 0.45504 9.02256
11 2F3R G5P 0.0173 0.4168 9.02256
12 2IW1 U2F 0.03861 0.402 9.02256
13 1ELI PYC 0.005666 0.43714 9.77444
14 3EWC MCF 0.02763 0.40983 9.77444
15 1SSQ CYS 0.0315 0.41196 11.2782
16 2BJU IH4 0.001663 0.44534 12.0301
17 3ZQ6 ADP ALF 0.02855 0.405 13.5338
18 5UIU 8CG 0.04666 0.40385 15.0376
19 3D91 REM 0.008165 0.4475 17.2932
20 3AD8 NAD 0.006097 0.42186 30
21 3R51 MMA 0.0000101 0.52056 34.5865
22 3LL2 MAN MAN MAN MAN MAN MAN MAN MAN 0.000259 0.50274 37.3984
23 2GUD MAN 0.00003234 0.52395 37.7049
24 2GUC MAN 0.00003113 0.5236 37.7049
25 2HYR BGC GLC 0.00002767 0.52163 37.7049
26 2NU5 NAG 0.00003959 0.51825 37.7049
27 2GUD BMA 0.00005744 0.50786 37.7049
28 2NUO BGC 0.00008272 0.50013 37.7049
29 2HYQ MAN MAN 0.00009981 0.48571 37.7049
30 2GUE NAG 0.00009427 0.44999 37.7049
31 3VY6 BGC BGC 0.00007355 0.50336 40.6015
Pocket No.: 2; Query (leader) PDB : 1WS4; Ligand: AMG; Similar sites found: 31
This union binding pocket(no: 2) in the query (biounit: 1ws4.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1M15 ADP 0.02277 0.41159 3.7594
2 1M15 ARG 0.02277 0.41159 3.7594
3 5HGZ ACO 0.00615 0.43504 4.51128
4 4QRH 0O2 0.008818 0.40734 4.51128
5 4RDN 6MD 0.01236 0.40833 5.26316
6 3AWJ COA 0.005364 0.40274 6.01504
7 1T66 FLU 0.00586 0.41247 6.76692
8 3DLS ADP 0.009054 0.41096 6.76692
9 2OFW ADX 0.03384 0.42662 8.27068
10 4ZNO SUC 0.0003433 0.45533 9.02256
11 3QOX SAH 0.009607 0.41599 9.02256
12 5N2I NAP 0.03702 0.40214 9.02256
13 1ELI PYC 0.01057 0.4221 9.77444
14 1SSQ CYS 0.02338 0.42165 11.2782
15 2BJU IH4 0.0008852 0.44838 12.0301
16 3ZQ6 ADP ALF 0.03071 0.40593 13.5338
17 3D91 REM 0.008481 0.44519 17.2932
18 4A05 CTT 0.007981 0.40684 19.5489
19 1VRP ADP 0.007244 0.40877 21.8045
20 1GET FAD 0.02943 0.4088 27.0677
21 3R51 MMA 0.00002444 0.49581 34.5865
22 3LL2 MAN MAN MAN MAN MAN MAN MAN MAN 0.0002114 0.50623 37.3984
23 2GUD MAN 0.00002374 0.52976 37.7049
24 2GUC MAN 0.0000241 0.52875 37.7049
25 2HYR BGC GLC 0.00002177 0.5262 37.7049
26 2NU5 NAG 0.00003397 0.52124 37.7049
27 2GUD BMA 0.00004835 0.51017 37.7049
28 2NUO BGC 0.00007556 0.50176 37.7049
29 2HYQ MAN MAN 0.00006097 0.49467 37.7049
30 2GUE NAG 0.0000808 0.45024 37.7049
31 3VY6 BGC BGC 0.00006976 0.50314 40.6015
Pocket No.: 3; Query (leader) PDB : 1WS4; Ligand: GYP; 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: 1ws4.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1WS4; Ligand: GYP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1ws4.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback