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Receptor
PDB id Resolution Class Description Source Keywords
2R0H 1.9 Å NON-ENZYME: BINDING FUNGAL LECTIN CGL3 IN COMPLEX WITH CHITOTRIOSE (CHITOTETRAOSE) COPRINUS CINEREUS GALECTIN-RELATED LECTIN SUGAR BINDING PROTEIN CHITOTRIOSE CHITOOLIGOSACCHARIDES
Ref.: STRUCTURAL BASIS FOR CHITOTETRAOSE COORDINATION BY CGL3, A NOVEL GALECTIN-RELATED PROTEIN FROM COPRINOPSIS CINEREA J.MOL.BIOL. V. 379 146 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CTO A:165;
B:165;
C:165;
D:165;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 310 uM
627.593 C24 H41 N3 O16 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2R0H 1.9 Å NON-ENZYME: BINDING FUNGAL LECTIN CGL3 IN COMPLEX WITH CHITOTRIOSE (CHITOTETRAOSE) COPRINUS CINEREUS GALECTIN-RELATED LECTIN SUGAR BINDING PROTEIN CHITOTRIOSE CHITOOLIGOSACCHARIDES
Ref.: STRUCTURAL BASIS FOR CHITOTETRAOSE COORDINATION BY CGL3, A NOVEL GALECTIN-RELATED PROTEIN FROM COPRINOPSIS CINEREA J.MOL.BIOL. V. 379 146 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 2R0H Kd = 310 uM CTO C24 H41 N3 O16 CC(=O)N[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 2R0H Kd = 310 uM CTO C24 H41 N3 O16 CC(=O)N[C@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 2R0H Kd = 310 uM CTO C24 H41 N3 O16 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CTO; Similar ligands found: 188
No: Ligand ECFP6 Tc MDL keys Tc
1 NDG NAG NAG 1 1
2 CTO 1 1
3 NAG NAG NAG NAG NAG NAG 1 1
4 NAG NAG NDG 1 1
5 NAG NAG NAG NAG NAG NAG NAG NAG 1 1
6 NDG NAG NAG NAG 1 1
7 NAG NAG NAG NAG NDG 1 1
8 NAG NAG NAG NDG 1 1
9 NDG NAG NAG NDG 1 1
10 NAG NAG NDG NAG 1 1
11 NAG NAG NAG NAG NAG 1 1
12 NAG GDL 0.929825 0.979592
13 NDG NAG 0.929825 0.979592
14 CBS 0.929825 0.979592
15 CBS CBS 0.929825 0.979592
16 NAG GAL NAG 0.753623 0.979592
17 TCG 0.742857 0.844828
18 NAG GAL GAL NAG 0.69863 0.979592
19 GAL NAG GAL NAG GAL NAG 0.69863 1
20 SN5 SN5 0.681818 0.811321
21 NAG NAG NAG NAG 0.680556 0.924528
22 NAG NAG NAG 0.680556 0.924528
23 NLC 0.671875 0.918367
24 NDG GAL 0.671875 0.918367
25 GAL NDG 0.671875 0.918367
26 NAG BMA NAG MAN MAN NAG NAG 0.655172 1
27 NGA GAL BGC 0.647887 0.918367
28 FUC GAL NAG A2G 0.641975 1
29 A2G GAL NAG FUC 0.641975 1
30 MBG A2G 0.632353 0.92
31 A2G MBG 0.632353 0.92
32 NOJ NAG NAG NAG 0.623377 0.875
33 Z4S NAG NAG 0.623377 0.924528
34 NOJ NAG NAG 0.623377 0.857143
35 NAG NAG BMA MAN MAN NAG GAL NAG 0.619565 1
36 NAG A2G 0.617647 0.979592
37 NAG NGA 0.617647 0.979592
38 NAG NAG BMA MAN MAN 0.611765 0.979592
39 NAG MAN BMA NDG MAN NAG GAL 0.608696 1
40 NAG GAL 0.602941 0.918367
41 GAL NAG 0.602941 0.918367
42 NAG NAG NGT 0.6 0.830508
43 GAL NAG MAN 0.594595 0.918367
44 DLD 0.589744 0.813559
45 MAN BMA NAG 0.589041 0.918367
46 GLA GAL NAG 0.589041 0.918367
47 NAG NDG 0.583333 0.886792
48 NAG NAG 0.583333 0.886792
49 NAG FUC 0.57971 0.897959
50 NAG AMU NAG AMV 0.578313 0.960784
51 NAG GAL BGC 0.571429 0.918367
52 DR2 0.565789 0.938776
53 FUC GAL NDG 0.565789 0.938776
54 NDG GAL FUC 0.565789 0.938776
55 FUC GAL NAG 0.565789 0.938776
56 FUL GAL NAG 0.565789 0.938776
57 NAG GAL FUC 0.565789 0.938776
58 GAL NAG FUC 0.565789 0.938776
59 LAT NAG GAL 0.5625 0.918367
60 GLC GAL NAG GAL 0.5625 0.918367
61 6Y2 0.560976 0.765625
62 NAA NAA AMI 0.55814 0.753846
63 AO3 0.55814 0.753846
64 NAG MUB 0.556962 0.98
65 NAG AMU 0.556962 0.98
66 NAG NDG BMA 0.556962 0.90566
67 NAG NAG BMA 0.556962 0.90566
68 NGA GAL 0.555556 0.862745
69 NGA GLA GAL BGC 0.555556 0.918367
70 NAG MAN MAN MAN NAG GAL NAG GAL 0.554348 1
71 MAN BMA NAG NAG MAN NAG GAL GAL 0.554348 1
72 NAG MAN BMA 0.552632 0.918367
73 NAG GAL GAL NAG GAL 0.55 0.979592
74 NAG MBG 0.549296 0.92
75 GAL NGA A2G 0.546667 0.979592
76 G6S NAG 0.545455 0.707692
77 GAL NAG GAL 0.544304 0.882353
78 M5G 0.536082 0.979592
79 UMG 0.533333 0.875
80 NAG MAN BMA MAN NAG GAL 0.526882 0.979592
81 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.525253 0.979592
82 NAG MAN MAN 0.525 0.918367
83 NGT NAG 0.525 0.813559
84 3QL 0.519481 0.90566
85 NGA GAL FUC 0.518987 0.938776
86 FUC GAL A2G 0.518987 0.938776
87 A2G GLA FUC 0.518987 0.938776
88 FUC GLA A2G 0.518987 0.938776
89 A2G GAL FUC 0.518987 0.938776
90 NAG NAG BMA MAN NAG 0.515789 0.924528
91 2F8 0.515625 0.86
92 MAG 0.515625 0.86
93 NAG MAN 0.513514 0.959184
94 HS2 0.512821 0.882353
95 MAN MAN NAG 0.5125 0.882353
96 GUM 0.511111 0.875
97 NGA 0.508197 0.816327
98 HSQ 0.508197 0.816327
99 A2G 0.508197 0.816327
100 BM3 0.508197 0.816327
101 NDG 0.508197 0.816327
102 NAG 0.508197 0.816327
103 NAG MAN MMA 0.506329 0.92
104 GAL BGC NAG GAL 0.506173 0.918367
105 GAL NAG GAL BGC 0.505882 0.882353
106 KPM 0.505747 0.923077
107 NAG GCU NAG GCD 0.505155 0.907407
108 GCS GCS NAG 0.5 0.884615
109 NAG MAN MAN MAN NAG 0.5 0.979592
110 UNU GAL NAG 0.5 0.96
111 NAG NAG BMA MAN 0.5 0.90566
112 A2G GAL BGC FUC 0.494382 0.938776
113 NAG NM9 0.493827 0.960784
114 BMA Z4Y NAG 0.488372 0.9
115 NAG NAG BMA BMA 0.488372 0.907407
116 GN1 0.485294 0.758621
117 NG1 0.485294 0.758621
118 FUC GAL NAG A2G FUC 0.483516 1
119 NAG GAL FUC FUC A2G 0.483516 1
120 AH0 NAG 0.481928 0.907407
121 NAG NAG BMA MAN MAN NAG NAG 0.480392 0.924528
122 ASG 0.478261 0.646154
123 FUC BGC GAL NAG GAL 0.473118 0.938776
124 NAG BMA MAN MAN MAN MAN 0.472527 0.918367
125 FUC BGC GAL NAG 0.47191 0.938776
126 NDG BDP BDP NPO NDG 0.47 0.765625
127 NA1 NAA AMI 0.46875 0.742424
128 GLC FUC GAL FUC A2G 0.466667 0.959184
129 NAG BDP NAG BDP NAG BDP NAG 0.466667 0.98
130 BGC FUC GAL FUC A2G 0.466667 0.959184
131 8VZ 0.465753 0.96
132 JXD 0.464646 0.720588
133 FUC C4W NAG BMA 0.457447 0.942308
134 MMA MAN NAG MAN NAG NAG 0.455556 0.98
135 SN5 SN5 NGT 0.454545 0.733333
136 GYU 0.453333 0.807018
137 FUC C4W NAG BMA MAN NAG 0.45283 0.942308
138 3YW 0.452055 0.84
139 BEK GAL NAG 0.451613 0.859649
140 NAG AMU ALA DGL 0.45 0.907407
141 NAG A2G GAL 0.447059 0.979592
142 GAL NGA 0.445946 0.918367
143 GAL A2G 0.445946 0.918367
144 A2G GAL 0.445946 0.918367
145 NAG MU2 0.445545 0.890909
146 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.443299 0.918367
147 NAG AH0 0.438202 0.907407
148 LEC NGA 0.438202 0.765625
149 MA8 0.435897 0.814815
150 TNR 0.434211 0.865385
151 ASN NAG NAG BMA MAN MAN NAG NAG 0.432432 0.890909
152 GLC GAL NAG GAL FUC A2G 0.431373 1
153 A2G GAL NAG FUC GAL GLC 0.431373 1
154 BGC GAL NAG GAL 0.430233 0.918367
155 GAL NAG GAL GLC 0.430233 0.918367
156 GAL NGA GLA BGC GAL 0.426966 0.918367
157 BGA 0.425532 0.824561
158 FUC C4W NAG BMA MAN MAN NAG NAG 0.424779 0.942308
159 FHY 0.423913 0.924528
160 GAL NDG FUC 0.421687 0.938776
161 FUC NDG GAL 0.421687 0.938776
162 SIA GAL NGA 0.421569 0.942308
163 4U2 0.42 0.960784
164 3PV 0.419355 0.867925
165 BCW 0.418605 0.959184
166 GAL NAG FUC FUC 0.418605 0.959184
167 FUC NAG GAL FUC 0.418605 0.959184
168 FUC NDG GAL FUC 0.418605 0.959184
169 BDZ 0.418605 0.959184
170 GAL NDG FUC FUC 0.418605 0.959184
171 FUC GAL NDG FUC 0.418605 0.959184
172 FUC GAL NAG FUC 0.418605 0.959184
173 FUC C4W NAG BMA MAN 0.417476 0.942308
174 4U1 0.417476 0.942308
175 NAG GAL SIA 0.417476 0.924528
176 FUC C4W NAG BMA MAN MAN NAG 0.417391 0.942308
177 WZ5 0.416667 0.92
178 NAG GDL PHJ 0.414141 0.803279
179 NAG SIA GAL 0.411765 0.942308
180 GYT 0.409639 0.830508
181 SNG 0.405797 0.788462
182 NAG NAG BMA MAN MAN MAN MAN 0.40367 0.90566
183 6ZC 0.402439 0.71875
184 LEC 0.402439 0.71875
185 SN5 NGT 0.402299 0.733333
186 GAL BGC SIA NGA 0.401786 0.942308
187 BGC GAL SIA NGA 0.401786 0.942308
188 SIA GAL BGC NGA 0.401786 0.942308
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2R0H; Ligand: CTO; Similar sites found with APoc: 103
This union binding pocket(no: 1) in the query (biounit: 2r0h.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 2E27 AB0 None
2 5AIG VPR None
3 1QIN GIP 1.82927
4 5IXG OTP 1.82927
5 6D61 4AA 1.82927
6 3N0Y APC 1.82927
7 4H6B 10X 3.04878
8 1J84 BGC BGC BGC BGC 3.04878
9 3MPB FRU 3.04878
10 6DVH FMN 3.04878
11 3VNM SDD 3.04878
12 4XDA RIB 3.04878
13 5IXH OTP 3.10559
14 4FHD 0TT 3.65854
15 4FHD EEM 3.65854
16 1RKD ADP 3.65854
17 1RKD RIB 3.65854
18 3FW4 CAQ 3.65854
19 3EKK GS2 3.65854
20 1JJE BYS 3.65854
21 4MUS 2D8 3.65854
22 2Y7G AAE 3.65854
23 4KYS VIB 3.65854
24 4MUS LY0 3.65854
25 5A89 ADP 3.84615
26 5A89 FMN 3.84615
27 5EH0 5NW 4.26829
28 3RGA LSB 4.26829
29 1U0A BGC BGC BGC BGC 4.26829
30 5X30 7XF 4.26829
31 2CET PGI 4.26829
32 3MHA Z69 4.26829
33 2C49 ANP 4.26829
34 5NW7 9C2 4.26829
35 2IO8 ADP 4.26829
36 4D5B ACX 4.26829
37 1ZM1 BGC BGC BGC 4.87805
38 4UWJ MYA 4.87805
39 4UWJ 7L5 4.87805
40 2VHJ ADP 4.87805
41 2ZCQ B65 4.87805
42 5IH9 6BF 4.87805
43 3NBK PNS 4.87805
44 3STD MQ0 5.4878
45 5BU3 4W9 5.4878
46 4KWD JF2 5.4878
47 1EBG PAH 5.4878
48 4K3H 1OM 5.9322
49 5ML3 DL3 6.04027
50 2R5N R5P 6.09756
51 2R5N RP5 6.09756
52 2R5N TPP 6.09756
53 2WSA MYA 6.09756
54 2WSA 646 6.09756
55 3DLG GWE 6.09756
56 4FAJ LEU VAL THR LEU VAL PHE VAL 6.09756
57 3H78 BE2 6.09756
58 4B1M FRU FRU 6.09756
59 4QCK ASD 6.09756
60 3PQB VGP 6.09756
61 5EYP GTP 6.09756
62 1EWF PC1 6.70732
63 5WKC FAD 6.70732
64 4QDF 30Q 7.31707
65 3VV1 GAL FUC 7.5
66 2HKA C3S 7.69231
67 5YBN AKG 7.92683
68 5EZ7 FAD 7.92683
69 5FLJ QUE 7.92683
70 5W0N UPU 8.53659
71 5KD6 6C7 9.14634
72 1UMZ BGC BGC XYS BGC XYS GAL 9.14634
73 6F30 UD1 9.14634
74 2TPS TPS 9.14634
75 4OMJ 2TX 9.14634
76 2A1L PCW 9.7561
77 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 9.7561
78 3EWC MCF 9.7561
79 4GU5 FAD 9.7561
80 5H5A 6OU 10.3659
81 1ODM ASV 10.3659
82 4E1O PLP PVH 10.3659
83 4H69 10Y 10.9756
84 4UXH T5A 10.9756
85 6C8X BVR 11.1111
86 3GGU 017 11.1111
87 4MNS 2AX 12.5786
88 4FFG 0U8 12.8049
89 4KBA 1QM 13.4146
90 1TKB N1T 13.4146
91 2AG4 LP3 14.0244
92 2AG4 OLA 14.0244
93 5ZM4 9FU 14.0244
94 2OGA PGU 16.4634
95 5O5Y GLC 16.4634
96 1OGZ EQU 17.6
97 4P7X AKG 18.2927
98 4P7X YCP 18.2927
99 5TBM 79A 20
100 5H9P TD2 22.1519
101 5X8G S0N 22.561
102 1QKQ MAN 28.8732
103 3M3E GAL A2G NPO 47.8261
Pocket No.: 2; Query (leader) PDB : 2R0H; Ligand: CTO; Similar sites found with APoc: 22
This union binding pocket(no: 2) in the query (biounit: 2r0h.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3MWS 017 None
2 1OGX EQU None
3 3BJK CIT None
4 1M5W DXP 2.43902
5 1RM0 D6P 3.04878
6 2CM4 RCL 3.33333
7 2Z77 HE7 3.59712
8 5E2N V14 3.65854
9 3VDB 149 4.26829
10 1Q79 3AT 5.4878
11 4R3U 5AD 6.09756
12 4Q5M ROC 6.70732
13 3E85 BSU 6.96203
14 5FPX GLY SER SER HIS HIS HIS HIS HIS 7.07965
15 4RFM 3P6 7.31707
16 3ILR SGN 8.53659
17 3ILR IXD 8.53659
18 1OVD FMN 9.7561
19 1OVD ORO 9.7561
20 2E56 MYR 12.5
21 5W4W 9WG 13.4146
22 2AMV BIN 28.6585
Pocket No.: 3; Query (leader) PDB : 2R0H; Ligand: CTO; Similar sites found with APoc: 11
This union binding pocket(no: 3) in the query (biounit: 2r0h.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 5UMY TNN 2.85714
2 3E2M E2M 4.87805
3 1LGT BP3 6.09756
4 3AGC RCC 7.31707
5 4YGF AZM 9.14634
6 1NWW HPN 9.39597
7 1E5F PLP 9.7561
8 4ZRN NAD 10.9756
9 2RFZ CTR 14.0244
10 3AMN CBK 15.2439
11 3AMN CBI 15.2439
Pocket No.: 4; Query (leader) PDB : 2R0H; Ligand: CTO; Similar sites found with APoc: 86
This union binding pocket(no: 4) in the query (biounit: 2r0h.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1N5S ADL None
2 4IPH 1FJ None
3 3U2U UDP 1.21951
4 4P5Y NGA 1.82927
5 4ZU4 4TG 2.02703
6 5J75 6GQ 2.43902
7 2PFY PCA 2.43902
8 2WLG SOP 2.43902
9 4HIA FMN 2.43902
10 1YRX FMN 2.47934
11 16PK BIS 3.04878
12 4H6B 10Y 3.04878
13 5TO8 7FM 3.04878
14 2QF7 AGS 3.04878
15 1TT8 PHB 3.04878
16 3T50 FMN 3.125
17 1O5R FR9 3.65854
18 3LGS ADE 3.65854
19 3LGS SAH 3.65854
20 4NV7 COA 3.65854
21 1QY1 PRZ 3.65854
22 1GT4 UNA 3.77358
23 5HA0 LTD 3.84615
24 4S3F 43W 4.26829
25 3MQG ACO 4.26829
26 1ERB ETR 4.26829
27 4S28 AIR 4.26829
28 4S28 SAH 4.26829
29 4QDC ASD 4.26829
30 4ZSI GLP 4.26829
31 6E08 NAP 4.26829
32 2BYC FMN 4.37956
33 5SVV FMN 4.37956
34 3QRC SCR 4.4586
35 2OBD 2OB 4.87805
36 1UNB PN1 4.87805
37 1UNB AKG 4.87805
38 2NSX IFM 4.87805
39 4YHO 4CC 5.40541
40 4O8A FAD 5.4878
41 2OVW CBI 5.4878
42 1TIW TFB 5.4878
43 1TIW FAD 5.4878
44 5FXD H7Y 5.4878
45 2YG2 S1P 5.4878
46 4R38 RBF 5.71429
47 4P8K 38C 6.09756
48 4P8K FAD 6.09756
49 4B1L FRU 6.09756
50 1NW4 IMH 6.09756
51 4U03 GTP 6.09756
52 5JNN 6LM 6.09756
53 1X0P FAD 6.29371
54 2HFN FMN 6.53595
55 5FU3 BGC BGC BGC 6.60377
56 4IE6 UN9 6.70732
57 2Y88 2ER 7.31707
58 1PZO CBT 7.31707
59 2YKL NLD 7.40741
60 2DIO EOD 7.92683
61 2WQP WQP 7.92683
62 3TAY MN0 7.97546
63 4F4P 0SB 8.05861
64 4WO4 JLS 8.53659
65 5AYT L6Y 8.53659
66 1OLM VTQ 8.53659
67 2YNE YNE 9.14634
68 2YNE NHW 9.14634
69 1DY4 SNP 9.14634
70 1G0C CBI 9.14634
71 5OO5 UUA 9.67742
72 5NBP BGC BGC BGC 10.3659
73 4Y93 746 10.3659
74 4M1U A2G MBG 10.3659
75 2VFT SOR 10.9756
76 3FW9 SLX 10.9756
77 5OX6 A1Z 12.1951
78 3HQR OGA 12.1951
79 3MF2 AMP 14.0244
80 5ZM4 AKG 14.0244
81 3B00 16A 14.6341
82 4J36 FAD 17.0732
83 4J36 1HR 17.0732
84 6C1S EFV 17.6829
85 5ZMY TAR 18.9024
86 1S4M LUM 21.3415
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