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Receptor
PDB id Resolution Class Description Source Keywords
2JE7 1.65 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF RECOMBINANT DIOCLEA GUIANENSIS LECTIN S131H COMPLEXED WITH 5-BROMO-4-CHLORO-3-INDOLYL-A-D-MANNOSE DIOCLEA GUIANENSIS CARBOHYDRATE BINDING PROTEIN CONA-LIKE METAL-BINDING LEGULECTIN RECOMBINANT LECTIN SUGAR-BINDING PROTEIN
Ref.: INSIGHTS INTO THE STRUCTURAL BASIS OF THE PH- DEPEN DIMER-TETRAMER EQUILIBRIUM THROUGH CRYSTALLOGRAPHIC ANALYSIS OF RECOMBINANT DIOCLEINAE LECTINS. BIOCHEM.J. V. 409 417 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1241;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
MN A:1240;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
XMM A:1242;
Valid;
none;
submit data
408.629 C14 H15 Br Cl N O6 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2JE7 1.65 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF RECOMBINANT DIOCLEA GUIANENSIS LECTIN S131H COMPLEXED WITH 5-BROMO-4-CHLORO-3-INDOLYL-A-D-MANNOSE DIOCLEA GUIANENSIS CARBOHYDRATE BINDING PROTEIN CONA-LIKE METAL-BINDING LEGULECTIN RECOMBINANT LECTIN SUGAR-BINDING PROTEIN
Ref.: INSIGHTS INTO THE STRUCTURAL BASIS OF THE PH- DEPEN DIMER-TETRAMER EQUILIBRIUM THROUGH CRYSTALLOGRAPHIC ANALYSIS OF RECOMBINANT DIOCLEINAE LECTINS. BIOCHEM.J. V. 409 417 2008
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 3A0K - ABA C4 H9 N O2 CC[C@@H](C....
2 2JE7 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
3 5UUY - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
4 6CJ9 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
5 3SH3 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
6 2JE9 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
7 3RS6 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
8 2JDZ - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
9 2JEC - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
10 1DGL - MAN MMA MAN n/a n/a
11 5TG3 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
70% Homology Family (40)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 4CZS - 8LR GLY TRP TYR XSN n/a n/a
2 5U3E - MMA C7 H14 O6 CO[C@@H]1[....
3 2CYF - MAL C12 H22 O11 C([C@@H]1[....
4 1JN2 Ka = 12200 M^-1 SFP C44 H34 N4 O12 S4 c1c(ccc(c1....
5 1CVN - MAN MAN MAN n/a n/a
6 2OW4 - MAN MMA n/a n/a
7 2D7F - DBB C4 H9 N O2 CC[C@H](C(....
8 2P2K - MMA MAN n/a n/a
9 2EF6 - MDM C13 H24 O11 CO[C@@H]1[....
10 2P37 - M13 C13 H24 O11 CO[C@H]1[C....
11 4PF5 - M3N C9 H15 N3 O6 c1c(nnn1[C....
12 1GIC - GYP C7 H14 O6 CO[C@@H]1[....
13 1JW6 - MET TYR TRP TYR PRO TYR n/a n/a
14 4K21 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
15 1ONA - MAN MMA MAN n/a n/a
16 4L8Q - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
17 2OVU - MAN MMA n/a n/a
18 2CY6 - TRE C12 H22 O11 C([C@@H]1[....
19 1I3H - MAN MAN n/a n/a
20 1HQW - TYR PRO TYR n/a n/a
21 4K1Y - MDM C13 H24 O11 CO[C@@H]1[....
22 2P34 - MMA MAN n/a n/a
23 4K1Z - MMA MAN n/a n/a
24 5CNA - MMA C7 H14 O6 CO[C@@H]1[....
25 3JU9 - DBB C4 H9 N O2 CC[C@H](C(....
26 3D4K - MAN H1M MAN n/a n/a
27 1QDC - MAN MMA n/a n/a
28 1MVQ - MMA C7 H14 O6 CO[C@@H]1[....
29 3U4X - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
30 3A0K - ABA C4 H9 N O2 CC[C@@H](C....
31 2JE7 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
32 5UUY - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
33 6CJ9 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
34 3SH3 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
35 2JE9 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
36 3RS6 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
37 2JDZ - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
38 2JEC - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
39 1DGL - MAN MMA MAN n/a n/a
40 5TG3 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
50% Homology Family (40)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 4CZS - 8LR GLY TRP TYR XSN n/a n/a
2 5U3E - MMA C7 H14 O6 CO[C@@H]1[....
3 2CYF - MAL C12 H22 O11 C([C@@H]1[....
4 1JN2 Ka = 12200 M^-1 SFP C44 H34 N4 O12 S4 c1c(ccc(c1....
5 1CVN - MAN MAN MAN n/a n/a
6 2OW4 - MAN MMA n/a n/a
7 2D7F - DBB C4 H9 N O2 CC[C@H](C(....
8 2P2K - MMA MAN n/a n/a
9 2EF6 - MDM C13 H24 O11 CO[C@@H]1[....
10 2P37 - M13 C13 H24 O11 CO[C@H]1[C....
11 4PF5 - M3N C9 H15 N3 O6 c1c(nnn1[C....
12 1GIC - GYP C7 H14 O6 CO[C@@H]1[....
13 1JW6 - MET TYR TRP TYR PRO TYR n/a n/a
14 4K21 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
15 1ONA - MAN MMA MAN n/a n/a
16 4L8Q - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
17 2OVU - MAN MMA n/a n/a
18 2CY6 - TRE C12 H22 O11 C([C@@H]1[....
19 1I3H - MAN MAN n/a n/a
20 1HQW - TYR PRO TYR n/a n/a
21 4K1Y - MDM C13 H24 O11 CO[C@@H]1[....
22 2P34 - MMA MAN n/a n/a
23 4K1Z - MMA MAN n/a n/a
24 5CNA - MMA C7 H14 O6 CO[C@@H]1[....
25 3JU9 - DBB C4 H9 N O2 CC[C@H](C(....
26 3D4K - MAN H1M MAN n/a n/a
27 1QDC - MAN MMA n/a n/a
28 1MVQ - MMA C7 H14 O6 CO[C@@H]1[....
29 3U4X - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
30 3A0K - ABA C4 H9 N O2 CC[C@@H](C....
31 2JE7 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
32 5UUY - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
33 6CJ9 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
34 3SH3 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
35 2JE9 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
36 3RS6 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
37 2JDZ - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
38 2JEC - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
39 1DGL - MAN MMA MAN n/a n/a
40 5TG3 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XMM; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 XMM 1 1
2 CWK 0.414634 0.740741
3 56N 0.405797 0.647059
4 GAT 0.4 0.654545
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2JE7; Ligand: XMM; Similar sites found with APoc: 161
This union binding pocket(no: 1) in the query (biounit: 2je7.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1Q7B NAP None
2 2OQ2 A3P 1.67364
3 4L3L 5FI 2.09205
4 5K0A FAD 2.09205
5 1LVL FAD 2.09205
6 3EFV NAD 2.09205
7 3KRU FMN 2.09205
8 3VPH NAD 2.09205
9 2H04 4UN 2.09205
10 4P6G 2FZ 2.21239
11 4AKB GAL 2.25564
12 3LL2 MAN MAN MAN MAN MAN MAN MAN MAN 2.43902
13 3BBH SFG 2.43902
14 2GUC MAN 2.45902
15 2NU5 NAG 2.45902
16 2GUD MAN 2.45902
17 2HYR BGC GLC 2.45902
18 2GUD BMA 2.45902
19 2HYQ MAN MAN 2.45902
20 2NUO BGC 2.45902
21 2GUE NAG 2.45902
22 1MO9 KPC 2.51046
23 1MO9 FAD 2.51046
24 1ZOA 140 2.51046
25 2D4V NAD 2.51046
26 2EXX NAP 2.51046
27 1DSS NAD 2.51046
28 1HEX NAD 2.51046
29 1J0X NAD 2.51046
30 3B0P FMN 2.51046
31 5HS2 CTP 2.58621
32 3H8C NSZ 2.72727
33 4M7V NAP 2.85714
34 1COY FAD 2.92887
35 1AL8 FMN 2.92887
36 1GAD NAD 2.92887
37 3BF1 ADP 2.92887
38 5LD5 NAD 2.92887
39 1AL8 DHP 2.92887
40 1C3X 8IG 2.92887
41 1U7Z PMT 3.09735
42 1WVC CTP 3.34728
43 2H8Z 8CM 3.34728
44 2H8Z FMN 3.34728
45 3HDY FDA 3.34728
46 4Z24 FAD 3.34728
47 5OC1 FAD 3.34728
48 2Q7V FAD 3.34728
49 3NW7 LGV 3.34728
50 1VYP FMN 3.34728
51 1VYP TNF 3.34728
52 1GPM CIT 3.34728
53 3BY8 MLT 3.52113
54 4X6I 3Y1 3.72093
55 3ATY FMN 3.76569
56 5L9O GOP 3.76569
57 2Q0L FAD 3.76569
58 5GSN FAD 3.76569
59 5N5S NAP 3.76569
60 3L4S NAD 3.76569
61 3L4S 3PG 3.76569
62 6F97 FAD 3.76569
63 2Q3O FMN 3.76569
64 1I52 CTP 3.81356
65 2HQM FAD 4.1841
66 5KF6 NAD 4.1841
67 2VHW NAI 4.1841
68 3W9Z FMN 4.1841
69 3CIF G3H 4.1841
70 3CIF NAD 4.1841
71 5GLN XYP XYP XYP 4.1841
72 1O9J NAD 4.1841
73 3H7U NAP 4.1841
74 6D5H GNP 4.19162
75 3VY6 BGC BGC 4.25532
76 4USR FAD 4.60251
77 5UR0 NAD 4.60251
78 1ICP FMN 4.60251
79 4OSP NAP 4.60251
80 1X87 NAD 4.60251
81 1JA9 NDP 4.60251
82 4Z0H NAD 5.02092
83 5IUW IAC 5.02092
84 4ZUL UN1 5.02092
85 2Q3R FMN 5.02092
86 3H9E NAD 5.02092
87 2VYN NAD 5.02092
88 4JIQ 1L5 5.02092
89 4JIQ FMN 5.02092
90 4ZNO SUC 5.43933
91 1HDG NAD 5.43933
92 3DJF BC3 5.43933
93 2UYT ADP 5.43933
94 2UYT LRH 5.43933
95 2GV8 FAD 5.43933
96 2GVC FAD 5.43933
97 5XFH NAG MAN BMA MAN NAG GAL 5.51724
98 1K3T BRZ 5.85774
99 3BW2 FMN 5.85774
100 3KJS NAP 5.85774
101 5EIB GTP 5.91716
102 4WZ8 3W7 6.27615
103 4JD3 PLM 6.27615
104 4JD3 COA 6.27615
105 3IWK NAD 6.27615
106 3B1J NAD 6.27615
107 3B20 NAD 6.27615
108 1XHL NDP 6.27615
109 2C6Q IMP 6.27615
110 2XWL CTP 6.27803
111 4IDC 1XX 6.62651
112 4IDC NDP 6.62651
113 3RHJ NAP 6.69456
114 3V1Y NAD 6.69456
115 2BIF BOG 6.69456
116 3ORF NAD 6.77291
117 4HCX NDP 7.11297
118 5OCS FMN 7.11297
119 1NV8 MEQ 7.53138
120 1NV8 SAM 7.53138
121 2R4J FAD 7.53138
122 2R4J 13P 7.53138
123 1T90 NAD 7.53138
124 1VJT NAD 7.53138
125 4Y7U 2KH 7.79221
126 4C5N ACP 7.94979
127 3FPF MTA 7.94979
128 3FPF TNA 7.94979
129 5RHN 8BR 8.69565
130 2DUR MAN MAN 8.78661
131 3KRB NAP 8.78661
132 4I8P NAD 9.20502
133 1CER NAD 9.20502
134 5THY SAH 10.0418
135 6DVH FMN 10.0418
136 4DSG UDP 10.4603
137 4DSG FAD 10.4603
138 5NN0 92H 10.4603
139 2WOX NDP 10.4603
140 4POO SAM 10.5
141 5TQZ GLC 10.6667
142 4OOE NDP 11.2971
143 3A06 NDP 11.2971
144 5L95 AMP 11.2971
145 3RMK BML 11.7155
146 3RS8 APR 12.1339
147 5YRI GLC GLC 13.3803
148 5YRM BGC GLC 13.3803
149 5YRG BGC GLC 13.3803
150 5YRJ BGC GLC 13.3803
151 5YRF GLC GLC 13.3803
152 5YRL GLC GLC 13.3803
153 3R51 MMA 14.375
154 4LNU GDP 14.6444
155 1BYG STU 15.0628
156 4I3V NAD 18.8285
157 3QV1 NAD 19.5122
158 2OOR TXP 24.2678
159 5KXE 6Y2 31.7992
160 3WCS MAN NAG GAL 33.4728
161 3WCS MAN NAG 33.4728
Pocket No.: 2; Query (leader) PDB : 2JE7; Ligand: XMM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2je7.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2JE7; Ligand: XMM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2je7.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2JE7; Ligand: XMM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2je7.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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