Receptor
PDB id Resolution Class Description Source Keywords
1KUJ 2 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF JACALIN COMPLEXED WITH 1-O-METHYL- ALPHA-D-MANNOSE ARTOCARPUS INTEGER LECTIN BETA-PRISM FOLD CARBOHYDRATE BINDING SUGAR BINDING PROTEIN
Ref.: STRUCTURAL BASIS FOR THE UNUSUAL CARBOHYDRATE-BINDING SPECIFICITY OF JACALIN TOWARDS GALACTOSE AND MANNOSE. BIOCHEM.J. V. 364 173 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MMA A:501;
C:502;
E:503;
G:504;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
194.182 C7 H14 O6 CO[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KUJ 2 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF JACALIN COMPLEXED WITH 1-O-METHYL- ALPHA-D-MANNOSE ARTOCARPUS INTEGER LECTIN BETA-PRISM FOLD CARBOHYDRATE BINDING SUGAR BINDING PROTEIN
Ref.: STRUCTURAL BASIS FOR THE UNUSUAL CARBOHYDRATE-BINDING SPECIFICITY OF JACALIN TOWARDS GALACTOSE AND MANNOSE. BIOCHEM.J. V. 364 173 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 1KUJ - MMA C7 H14 O6 CO[C@@H]1[....
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 3LM1 Kd = 20 uM LEC C14 H18 N2 O8 CC(=O)N[C@....
2 4R6Q Ka = 77900 M^-1 NBZ GLA n/a n/a
3 5J4X - GAL MBG n/a n/a
4 4R6O Ka = 335000 M^-1 ZZ1 GLA n/a n/a
5 4R6N Ka = 150 M^-1 MBG C7 H14 O6 CO[C@H]1[C....
6 5JM1 - GLA GAL GAL n/a n/a
7 5J51 - GLA GLA n/a n/a
8 5J4T - NAG MBG n/a n/a
9 1UGX Ka = 806000 M^-1 GAL MGC n/a n/a
10 4R6P Ka = 12900 M^-1 ZZ1 GAL n/a n/a
11 1PXD Ka = 6500 M^-1 SFP C44 H34 N4 O12 S4 c1c(ccc(c1....
12 4R6R Ka = 2370 M^-1 147 C12 H15 N O8 c1cc(ccc1[....
13 4AKC - GAL A2G n/a n/a
14 4AKB - GAL C6 H12 O6 C([C@@H]1[....
15 1KUJ - MMA C7 H14 O6 CO[C@@H]1[....
16 1JOT - GAL A2G n/a n/a
17 1JAC - AMG C7 H14 O6 CO[C@@H]1[....
18 1M26 - GAL A2G n/a n/a
19 1TOQ - AMG C7 H14 O6 CO[C@@H]1[....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 3LLZ Kd = 16 uM GAL NGA n/a n/a
2 3LM1 Kd = 20 uM LEC C14 H18 N2 O8 CC(=O)N[C@....
3 4R6Q Ka = 77900 M^-1 NBZ GLA n/a n/a
4 5J4X - GAL MBG n/a n/a
5 4R6O Ka = 335000 M^-1 ZZ1 GLA n/a n/a
6 4R6N Ka = 150 M^-1 MBG C7 H14 O6 CO[C@H]1[C....
7 5JM1 - GLA GAL GAL n/a n/a
8 5J51 - GLA GLA n/a n/a
9 5J4T - NAG MBG n/a n/a
10 1UGX Ka = 806000 M^-1 GAL MGC n/a n/a
11 4R6P Ka = 12900 M^-1 ZZ1 GAL n/a n/a
12 1PXD Ka = 6500 M^-1 SFP C44 H34 N4 O12 S4 c1c(ccc(c1....
13 4R6R Ka = 2370 M^-1 147 C12 H15 N O8 c1cc(ccc1[....
14 4AKC - GAL A2G n/a n/a
15 4AKB - GAL C6 H12 O6 C([C@@H]1[....
16 1KUJ - MMA C7 H14 O6 CO[C@@H]1[....
17 1JOT - GAL A2G n/a n/a
18 1JAC - AMG C7 H14 O6 CO[C@@H]1[....
19 1M26 - GAL A2G n/a n/a
20 1TOQ - AMG C7 H14 O6 CO[C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MMA; 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 : 1KUJ; Ligand: MMA; Similar sites found: 52
This union binding pocket(no: 1) in the query (biounit: 1kuj.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1RZ0 FAD 0.02259 0.41897 None
2 4M7V NAP 0.009074 0.41683 None
3 4M7V RAR 0.01404 0.41683 None
4 2UYT ADP 0.0173 0.40962 1.50376
5 2I6A 5I5 0.007521 0.43238 2.25564
6 1BGQ RDC 0.02067 0.41785 3.00752
7 5LYH 7B8 0.04523 0.40106 3.00752
8 4ZOM 4Q3 0.04655 0.41602 3.7594
9 4GLL NAD 0.01031 0.40585 3.7594
10 1M15 ADP 0.02646 0.4035 3.7594
11 1M15 ARG 0.02646 0.4035 3.7594
12 4ONQ SFG 0.002254 0.45176 4.51128
13 5HGZ ACO 0.0112 0.42008 4.51128
14 5JBX COA 0.009573 0.40294 4.51128
15 4RDN 6MD 0.007014 0.41386 5.26316
16 4PFT MAB 0.04939 0.40469 5.26316
17 5JQ1 ZPF 0.005659 0.41844 6.01504
18 3D1R FBP 0.01109 0.41673 6.01504
19 4GLJ RHB 0.009777 0.40569 6.01504
20 3DLS ADP 0.002011 0.45621 6.76692
21 1MV8 NAD 0.02006 0.41729 6.76692
22 5A1S FLC 0.004063 0.41388 6.76692
23 4TUO SIA GAL SIA GLC NGA 0.01921 0.40771 6.76692
24 2VSS ACO 0.008704 0.43196 8.27068
25 2VSU ACO 0.01264 0.42563 8.27068
26 4ZNO SUC 0.0007398 0.44476 9.02256
27 3POT TP7 0.0199 0.43753 9.02256
28 3POT COM 0.0218 0.43347 9.02256
29 3POT TXZ 0.0218 0.43347 9.02256
30 4I4Z 2NE 0.01397 0.42739 9.77444
31 1ELI PYC 0.01276 0.41159 9.77444
32 1YKF NAP 0.0178 0.42068 10.5263
33 2BJU IH4 0.007887 0.40336 12.0301
34 1U2Z SAH 0.003514 0.44025 15.0376
35 2VDV SAM 0.01293 0.408 15.0376
36 1BGV GLU 0.003239 0.4343 16.6667
37 4MRT COA 0.04839 0.40891 20
38 1U6R ADP 0.003329 0.44335 21.8045
39 1VRP ADP 0.008801 0.40185 21.8045
40 2DFV NAD 0.01621 0.42484 33.3333
41 3R51 MMA 0.00001239 0.53922 34.5865
42 3LL2 MAN MAN MAN MAN MAN MAN MAN MAN 0.0003846 0.49614 37.3984
43 2GUD MAN 0.00003816 0.527 37.7049
44 2GUC MAN 0.00004053 0.52388 37.7049
45 2HYR BGC GLC 0.00005024 0.5145 37.7049
46 2NU5 NAG 0.00005682 0.51384 37.7049
47 2GUD BMA 0.0001001 0.49942 37.7049
48 2NUO BGC 0.0001678 0.49141 37.7049
49 2HYQ MAN MAN 0.0001982 0.47363 37.7049
50 2GUE NAG 0.0001363 0.44869 37.7049
51 4I42 1HA 0.02321 0.41083 38.8889
52 3VY6 BGC BGC 0.0001183 0.49994 40.6015
Pocket No.: 2; Query (leader) PDB : 1KUJ; Ligand: MMA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1kuj.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1KUJ; Ligand: MMA; 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: 1kuj.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1KUJ; Ligand: MMA; 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: 1kuj.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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