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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 510 families.
1 1KUJ - MMA C7 H14 O6 CO[C@@H]1[....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 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 4R6O Ka = 335000 M^-1 ZZ1 GLA n/a n/a
4 4R6N Ka = 150 M^-1 MBG C7 H14 O6 CO[C@H]1[C....
5 5JM1 - GLA GAL GAL n/a n/a
6 5J51 - GLA GLA n/a n/a
7 5J4T - NAG MBG n/a n/a
8 1UGX Ka = 806000 M^-1 GAL MGC n/a n/a
9 4R6P Ka = 12900 M^-1 ZZ1 GAL n/a n/a
10 1PXD Ka = 6500 M^-1 SFP C44 H34 N4 O12 S4 c1c(ccc(c1....
11 4R6R Ka = 2370 M^-1 147 C12 H15 N O8 c1cc(ccc1[....
12 4AKB - GAL C6 H12 O6 C([C@@H]1[....
13 1KUJ - MMA C7 H14 O6 CO[C@@H]1[....
14 1JOT - GAL A2G n/a n/a
15 1JAC - AMG C7 H14 O6 CO[C@@H]1[....
16 1M26 - GAL A2G n/a n/a
17 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 1039 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: 169
No: Ligand ECFP6 Tc MDL keys Tc
1 MMA 1 1
2 GYP 1 1
3 AMG 1 1
4 MBG 1 1
5 MAN MMA 0.651163 0.914286
6 GAL MBG 0.613636 0.914286
7 M13 0.613636 0.914286
8 DR5 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 G1P 0.512195 0.674419
15 M1P 0.512195 0.674419
16 GL1 0.512195 0.674419
17 XGP 0.512195 0.674419
18 BQZ 0.5 0.878788
19 DEG 0.488889 0.837838
20 2M4 0.478261 0.857143
21 WZ1 0.470588 0.842105
22 MAG 0.468085 0.727273
23 EBQ 0.468085 0.861111
24 2F8 0.468085 0.727273
25 RGG 0.466667 0.909091
26 MAN MMA MAN 0.464286 0.914286
27 BGC SSG SSG SGC MA3 0.462963 0.842105
28 GLC SSG SGC SGC MA3 0.462963 0.842105
29 BGC SGC SGC GTM 0.462963 0.842105
30 GAL MGC 0.462963 0.680851
31 GAT 0.458333 0.674419
32 GLC HEX 0.458333 0.775
33 JZR 0.458333 0.775
34 BHG 0.458333 0.775
35 SMD 0.45098 0.842105
36 2GS 0.45 1
37 B7G 0.44898 0.756098
38 KGM 0.44898 0.756098
39 LAT GLA 0.446809 0.857143
40 2M8 0.446809 0.882353
41 GTM BGC BGC 0.442623 0.842105
42 BNG 0.44 0.756098
43 GLC GLO 0.44 0.909091
44 BOG 0.44 0.756098
45 HSJ 0.44 0.756098
46 R1P 0.439024 0.6
47 GLA GAL 0.4375 0.857143
48 GLC GAL 0.4375 0.857143
49 BGC BMA 0.4375 0.857143
50 LBT 0.4375 0.857143
51 LAT 0.4375 0.857143
52 EBG 0.4375 0.810811
53 MAL 0.4375 0.857143
54 MAN GLC 0.4375 0.857143
55 56N 0.4375 0.805556
56 GLA GLA 0.4375 0.857143
57 LB2 0.4375 0.857143
58 N9S 0.4375 0.857143
59 NGR 0.4375 0.857143
60 CBI 0.4375 0.857143
61 GAL BGC 0.4375 0.857143
62 M3M 0.4375 0.857143
63 MAB 0.4375 0.857143
64 BMA GAL 0.4375 0.857143
65 CBK 0.4375 0.857143
66 BGC GAL 0.4375 0.857143
67 B2G 0.4375 0.857143
68 GAL FUC 0.431373 0.857143
69 MBG A2G 0.431034 0.680851
70 A2G MBG 0.431034 0.680851
71 GLA BGC 0.428571 0.857143
72 GLC GLC 0.428571 0.857143
73 BGC GLA 0.428571 0.857143
74 MAN BMA 0.428571 0.857143
75 BMA MAN 0.428571 0.857143
76 MAN MAN 0.428571 0.857143
77 GLA GLC 0.428571 0.857143
78 BMA GLA 0.428571 0.857143
79 BGC GLC 0.428571 0.857143
80 GLC BGC 0.428571 0.857143
81 LAK 0.428571 0.857143
82 GAL GAL 0.428571 0.857143
83 MLB 0.428571 0.857143
84 GLA BMA 0.428571 0.857143
85 GAL GLC 0.428571 0.857143
86 WZ2 0.42623 0.842105
87 GLA EGA 0.423077 0.861111
88 GAL PHB 0.423077 0.783784
89 T6P 0.42 0.666667
90 RZM 0.42 0.666667
91 BGC BGC SGC MGL 0.415385 0.842105
92 MGL SGC GLC GLC 0.415385 0.842105
93 MGL SGC BGC BGC 0.415385 0.842105
94 BMA IFM 0.415094 0.652174
95 MAN MAN BMA 0.415094 0.857143
96 VAM 0.415094 0.842105
97 IFM BMA 0.415094 0.652174
98 BMA BMA MAN 0.415094 0.857143
99 IFM BGC 0.415094 0.652174
100 NAG MBG 0.413793 0.680851
101 HNV 0.413793 0.842105
102 WZ3 0.412698 0.888889
103 GLC GLC GLC 0.411765 0.857143
104 DOM 0.411765 0.810811
105 SWE 0.411765 0.789474
106 MAN MAN MAN 0.411765 0.857143
107 BGC BGC 0.411765 0.833333
108 BMA BMA 0.411765 0.833333
109 MAN 7D1 0.411765 0.810811
110 GLC GLC GLC GLC GLC BGC 0.411765 0.857143
111 BMA MAN MAN 0.411765 0.857143
112 SUC 0.411765 0.789474
113 GLC GLC GLC GLC BGC 0.411765 0.857143
114 MFB 0.410256 0.727273
115 MFU 0.410256 0.727273
116 XLM 0.407407 0.888889
117 DMJ MAN 0.407407 0.638298
118 NOJ BGC 0.407407 0.638298
119 GLC DMJ 0.407407 0.638298
120 3X8 0.407407 0.763158
121 FK9 0.407407 0.756098
122 GLC BGC BGC BGC BGC BGC 0.403846 0.857143
123 MTT 0.403846 0.857143
124 MT7 0.403846 0.857143
125 GLC BGC BGC BGC BGC 0.403846 0.857143
126 MLR 0.403846 0.857143
127 GLC BGC BGC BGC 0.403846 0.857143
128 BGC BGC BGC GLC 0.403846 0.857143
129 BGC BGC BGC BGC BGC 0.403846 0.857143
130 GLA GAL BGC 0.403846 0.857143
131 SER MAN 0.403846 0.697674
132 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.403846 0.857143
133 CEX 0.403846 0.857143
134 CE6 0.403846 0.857143
135 BGC GLC GLC GLC GLC GLC GLC 0.403846 0.857143
136 BMA BMA BMA 0.403846 0.857143
137 GLC GLC GLC GLC GLC 0.403846 0.857143
138 CTR 0.403846 0.857143
139 BMA MAN BMA 0.403846 0.857143
140 GLC GAL GAL 0.403846 0.857143
141 CE5 0.403846 0.857143
142 U63 0.403846 0.769231
143 BGC BGC BGC 0.403846 0.857143
144 CT3 0.403846 0.857143
145 GLA GAL GLC 0.403846 0.857143
146 DXI 0.403846 0.857143
147 BGC GLC GLC GLC 0.403846 0.857143
148 BGC BGC BGC BGC BGC BGC 0.403846 0.857143
149 GLC BGC GLC 0.403846 0.857143
150 MAN BMA BMA BMA BMA BMA 0.403846 0.857143
151 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.403846 0.857143
152 BGC GLC GLC GLC GLC 0.403846 0.857143
153 BGC BGC BGC BGC 0.403846 0.857143
154 CE8 0.403846 0.857143
155 CEY 0.403846 0.857143
156 MAN BMA BMA BMA BMA 0.403846 0.857143
157 BGC GLC GLC 0.403846 0.857143
158 BGC BGC GLC 0.403846 0.857143
159 BMA BMA BMA BMA BMA BMA 0.403846 0.857143
160 CTT 0.403846 0.857143
161 GLC GLC BGC 0.403846 0.857143
162 MAN MAN BMA BMA BMA BMA 0.403846 0.857143
163 GLC BGC BGC 0.403846 0.857143
164 MAN BMA BMA 0.403846 0.857143
165 B4G 0.403846 0.857143
166 BMA BMA BMA BMA BMA 0.403846 0.857143
167 GAL GAL GAL 0.403846 0.857143
168 GLC 7LQ 0.4 0.857143
169 IFM MAN 0.4 0.652174
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KUJ; Ligand: MMA; Similar sites found with APoc: 81
This union binding pocket(no: 1) in the query (biounit: 1kuj.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 1RZ0 FAD None
2 1RZ1 FAD None
3 4M7V RAR None
4 4M7V NAP None
5 2UYT ADP 1.50376
6 2UYT LRH 1.50376
7 3ZO7 K6H 2.12766
8 2I6A 5I5 2.25564
9 5FUS DAO 2.25564
10 4ZRN NAD 3.00752
11 1BGQ RDC 3.00752
12 5LYH 7B8 3.00752
13 4GLL NAD 3.7594
14 1M15 ARG 3.7594
15 1M15 ADP 3.7594
16 4ONQ SFG 4.51128
17 5HGZ ACO 4.51128
18 5XWV NDP 4.51128
19 5XWV 8H6 4.51128
20 5JBX COA 4.51128
21 4RDN 6MD 5.26316
22 4PFT MAB 5.26316
23 5JQ1 ZPF 6.01504
24 3D1R FBP 6.01504
25 4GLJ RHB 6.01504
26 3DLS ADP 6.76692
27 1MV8 NAD 6.76692
28 1MUU NAD 6.76692
29 5A1S FLC 6.76692
30 4TUO SIA GAL SIA GLC NGA 6.76692
31 5ZAI COA 6.76692
32 5IBP ACE ASP GLU VAL ASP 0QE 7.5188
33 5CMK GLU 7.5188
34 1X1Z BMP 7.5188
35 2VSS ACO 8.27068
36 2VSU ACO 8.27068
37 4ZNO SUC 9.02256
38 3POT TP7 9.02256
39 3POT TXZ 9.02256
40 3POT COM 9.02256
41 4WOE ADP 9.02256
42 3RUV ANP 9.02256
43 5YJF SAH 9.02256
44 6BSX E7S 9.77444
45 4I4Z 2NE 9.77444
46 1ELI PYC 9.77444
47 1KEV NDP 10.5263
48 1YKF NAP 10.5263
49 1HDR NAD 12.0301
50 2BJU IH4 12.0301
51 5YRI GLC GLC 14.2857
52 5YRG BGC GLC 14.2857
53 5YRJ BGC GLC 14.2857
54 5YRL GLC GLC 14.2857
55 5YRF GLC GLC 14.2857
56 5YRM BGC GLC 14.2857
57 1U2Z SAH 15.0376
58 5KMS FAD 15.0376
59 3O9L LPN 15.0376
60 2VDV SAM 15.0376
61 1BGV GLU 16.6667
62 4MRT COA 20
63 1U6R ADP 21.8045
64 1VRP ADP 21.8045
65 4YDD MGD 24.0602
66 4YDD MD1 24.0602
67 5XFH NAG MAN BMA MAN NAG GAL 33.3333
68 2DFV NAD 33.3333
69 3R51 MMA 34.5865
70 3LL2 MAN MAN MAN MAN MAN MAN MAN MAN 37.3984
71 2GUD MAN 37.7049
72 2GUC MAN 37.7049
73 2HYR BGC GLC 37.7049
74 2NU5 NAG 37.7049
75 2GUD BMA 37.7049
76 2HYQ MAN MAN 37.7049
77 2NUO BGC 37.7049
78 2GUE NAG 37.7049
79 5A8R TP7 38.8889
80 4I42 1HA 38.8889
81 3VY6 BGC BGC 40.6015
Pocket No.: 2; Query (leader) PDB : 1KUJ; Ligand: MMA; Similar sites found with APoc: 27
This union binding pocket(no: 2) in the query (biounit: 1kuj.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 4QIJ 1HA None
2 1SUW NAP 3.00752
3 3PA8 621 3.7594
4 5K8C NAD 3.7594
5 2VAP GDP 3.7594
6 4HXY NDP 3.7594
7 5LU5 M7P 4.51128
8 5UAO FAD 4.51128
9 6HKE MLT 5.26316
10 6HKE LMR 5.26316
11 2NYA MGD 5.26316
12 5GUD NDP 6.76692
13 1U3U BNF 6.76692
14 1U3U NAD 6.76692
15 3SIG AR6 6.76692
16 4CQM NAP 7.5188
17 2H3H BGC 8.27068
18 5OVL NAP 9.02256
19 1BZY IMU 10.5263
20 4IXH IMP 10.5263
21 5MDH NAD 15.0376
22 3TFJ THG 17.2932
23 1WMA NDP 17.2932
24 1WMA AB3 17.2932
25 4K2G 1OQ 33.3333
26 1NUS APC 44.4444
27 1NUS NMN 44.4444
Pocket No.: 3; Query (leader) PDB : 1KUJ; Ligand: MMA; Similar sites found with APoc: 29
This union binding pocket(no: 3) in the query (biounit: 1kuj.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 5MFI LYS ARG LYS ARG LYS ARG LYS ARG None
2 2QTR NXX 0.75188
3 1N1G BCP 2.25564
4 3CW9 01A 3.00752
5 4ZRN UPG 3.00752
6 4BG4 ADP 3.00752
7 5YJI 8WO 3.7594
8 6AYU F6P 3.7594
9 2PI8 NAG NAG NAG NAG NAG NAG 3.7594
10 4QRH 0O2 4.51128
11 2RCU BUJ 4.51128
12 6DNT NAD 4.51128
13 5LPG 71V 5.26316
14 2NSJ C2R 6.50888
15 4OOP DUP 6.76692
16 4X1T UDP 7.5188
17 5THY SAH 7.5188
18 4X7R 3YW 8.27068
19 4X7R NTO 8.27068
20 5YJF 8WO 9.02256
21 4HVA 4HV 9.77444
22 3AXB FAD 12.0301
23 3AXB PRO 12.0301
24 5UIU 8CG 15.0376
25 6F3G CJN 15.0376
26 2Z6I FMN 15.0376
27 3D91 REM 17.2932
28 3HRD FAD 33.3333
29 2AZC 3TL 33.3333
Pocket No.: 4; Query (leader) PDB : 1KUJ; Ligand: MMA; Similar sites found with APoc: 40
This union binding pocket(no: 4) in the query (biounit: 1kuj.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 4O4F IHP None
2 3TAY MN0 None
3 3N5C GDP None
4 1NZY BCA None
5 4PTZ FMN None
6 1G3Q ADP 1.50376
7 3AWJ COA 2.25564
8 5O3Q CMP 2.5
9 5YJI SAH 3.7594
10 3EWC MCF 3.7594
11 4ETZ C2E 3.7594
12 4P8X NAG NAG NAG NAG NAG NAG 4.51128
13 1JQ3 AAT 5.26316
14 3AD8 NAD 5.26316
15 4UCI SAM 5.26316
16 1S9D GDP 5.26316
17 2C9O ADP 6.01504
18 1ION ADP 6.76692
19 1V9A SAH 7.5188
20 2PEZ GGZ 8.27068
21 2PEZ DAT 8.27068
22 2ZGY GDP 8.27068
23 2OFW ADX 8.27068
24 1CS4 GSP 8.27068
25 2F3R G5P 9.02256
26 2IW1 U2F 9.02256
27 2MBR EPU 9.77444
28 1SSQ CYS 10.5263
29 1V25 ANP 10.5263
30 2V3V MGD 10.5263
31 3LDQ 3P1 10.5263
32 4V03 ADP 12.782
33 2A14 SAH 13.5338
34 3ZQ6 ADP ALF 13.5338
35 1OFD AKG 14.2857
36 1OFD FMN 14.2857
37 4DHY GLC 15.7895
38 3B6R ADP 16.5414
39 2GV8 FAD 33.3333
40 3AJ6 NGA 33.3333
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