Receptor
PDB id Resolution Class Description Source Keywords
1W6O 1.9 Å NON-ENZYME: BINDING X-RAY CRYSTAL STRUCTURE OF C2S HUMAN GALECTIN-1 COMPLEXED WI HOMO SAPIENS LECTIN CARBOHYDRATE-BINDING PROTEINS GALACTOSIDES GALECTIBINDING PROTEIN
Ref.: GROWTH-REGULATORY HUMAN GALECTIN-1: CRYSTALLOGRAPHI CHARACTERISATION OF THE STRUCTURAL CHANGES INDUCED SINGLE-SITE MUTATIONS AND THEIR IMPACT ON THE THERM OF LIGAND BINDING J.MOL.BIOL. V. 343 957 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BME A:2137;
A:2138;
B:3138;
B:3139;
B:3140;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
78.133 C2 H6 O S C(CS)...
SO4 B:3135;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
BGC GAL C:1;
D:1;
Valid;
Valid;
none;
none;
Ka = 2200 M^-1
180.156 n/a OCC1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1W6O 1.9 Å NON-ENZYME: BINDING X-RAY CRYSTAL STRUCTURE OF C2S HUMAN GALECTIN-1 COMPLEXED WI HOMO SAPIENS LECTIN CARBOHYDRATE-BINDING PROTEINS GALACTOSIDES GALECTIBINDING PROTEIN
Ref.: GROWTH-REGULATORY HUMAN GALECTIN-1: CRYSTALLOGRAPHI CHARACTERISATION OF THE STRUCTURAL CHANGES INDUCED SINGLE-SITE MUTATIONS AND THEIR IMPACT ON THE THERM OF LIGAND BINDING J.MOL.BIOL. V. 343 957 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 1W6O Ka = 2200 M^-1 BGC GAL n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 1W6O Ka = 2200 M^-1 BGC GAL n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 1W6O Ka = 2200 M^-1 BGC GAL n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BGC GAL; Similar ligands found: 67
No: Ligand ECFP6 Tc MDL keys Tc
1 BMA 1 1
2 MAN 1 1
3 BGC GAL 1 1
4 WOO 1 1
5 GLC GLC 1 1
6 GXL 1 1
7 GLA 1 1
8 GAL GAL 1 1
9 ALL 1 1
10 GAL 1 1
11 BGC 1 1
12 GLC 1 1
13 GIV 1 1
14 FUB 0.653846 0.866667
15 BDR 0.653846 0.866667
16 32O 0.653846 0.866667
17 AHR 0.653846 0.866667
18 Z6J 0.653846 0.866667
19 RIB 0.653846 0.866667
20 BGC GLC GLC GLC GLC GLC 0.488889 0.848485
21 BGC GLC GLC GLC GLC 0.488889 0.848485
22 EMZ 0.472222 0.794118
23 M6P 0.461538 0.675
24 BGP 0.461538 0.675
25 BG6 0.461538 0.675
26 G6P 0.461538 0.675
27 M6D 0.461538 0.675
28 A6P 0.461538 0.675
29 2H5 0.457143 0.875
30 X6X 0.457143 0.777778
31 GCS 0.457143 0.777778
32 SHG 0.457143 0.875
33 1GN 0.457143 0.777778
34 95Z 0.457143 0.777778
35 G2F 0.457143 0.875
36 GAF 0.457143 0.875
37 G3F 0.457143 0.875
38 2FG 0.457143 0.875
39 PA1 0.457143 0.777778
40 GAL GLA 0.454545 0.848485
41 SGC BGC 0.444444 0.8
42 3MG 0.444444 0.875
43 ZB1 0.444444 0.875
44 YIO 0.441176 0.870968
45 2GS 0.432432 0.875
46 AHR AHR 0.428571 0.764706
47 GLF 0.428571 0.84375
48 FUC GAL 0.416667 0.848485
49 GLC GLC GLC GLC BGC GLC GLC 0.416667 0.848485
50 MAN BMA BMA BMA BMA BMA BMA 0.416667 0.848485
51 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
52 BGC BGC BGC 0.408163 0.848485
53 BGC BGC BGC BGC BGC 0.408163 0.848485
54 SGC SGC BGC 0.408163 0.8
55 GLC BGC BGC BGC 0.408163 0.848485
56 BGC BGC BGC BGC BGC BGC 0.408163 0.848485
57 BGC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
58 YIO GAL 0.405405 0.771429
59 NGA 0.404762 0.7
60 HSQ 0.404762 0.7
61 BM3 0.404762 0.7
62 NDG 0.404762 0.7
63 A2G 0.404762 0.7
64 NAG 0.404762 0.7
65 AHR AHR AHR AHR AHR 0.4 0.764706
66 AHR AHR AHR AHR 0.4 0.764706
67 AHR AHR AHR AHR AHR AHR 0.4 0.764706
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC GAL; Similar ligands found: 220
No: Ligand Similarity coefficient
1 GAL BGC 1.0000
2 GLC GAL 0.9939
3 MGL GAL 0.9786
4 BGC BGC 0.9743
5 BGC Z9D 0.9732
6 BMA GAL 0.9729
7 SHG BGC 0.9677
8 GCS GCS 0.9658
9 ABL 0.9600
10 GLC BGC 0.9596
11 BMA BGC 0.9488
12 PA1 GCS 0.9469
13 MGL SGC 0.9463
14 NOY BGC 0.9460
15 IFM BGC 0.9435
16 FRU GAL 0.9422
17 GLA GAL 0.9403
18 9MR 0.9354
19 BGC OXZ 0.9348
20 NAG GAL 0.9334
21 NOK GAL 0.9310
22 GAL NOK 0.9310
23 NOJ BGC 0.9292
24 BMA BMA 0.9237
25 GAL NGT 0.9233
26 IDC 0.9233
27 NGT GAL 0.9233
28 145 0.9231
29 NDG GAL 0.9207
30 IFM BMA 0.9158
31 MHD GAL 0.9134
32 BMA IFM 0.9110
33 BGC GLC 0.9101
34 MAN BMA 0.9092
35 SGC GLC 0.9082
36 GAL GC2 0.9063
37 SA0 0.9054
38 LOG GAL 0.9042
39 GLA GLA 0.9017
40 BEM LGU 0.9016
41 BGC GLA 0.9013
42 GLC GLA 0.9013
43 4WS GAL 0.9007
44 NAB 0.9001
45 NGA GAL 0.8996
46 6EN 0.8995
47 43S 0.8991
48 CZ0 0.8991
49 BEM BEM 0.8985
50 IXM 0.8973
51 A2G GAL 0.8972
52 ISX 0.8970
53 BQZ 0.8958
54 EZB 0.8954
55 ZT2 0.8950
56 GAL FUC 0.8949
57 BNY 0.8948
58 NAG GC4 0.8928
59 IA2 0.8917
60 BGC SGA 0.8896
61 DSQ 0.8895
62 MYG 0.8887
63 5DN 0.8885
64 5E1 0.8881
65 NAG GCD 0.8875
66 NAG GAD 0.8875
67 636 0.8869
68 5E2 0.8867
69 MBG GAL 0.8866
70 DZ1 0.8864
71 EUN 0.8859
72 581 0.8858
73 SDT 0.8855
74 64I 0.8855
75 MTA 0.8852
76 683 0.8852
77 RR7 GLC 0.8851
78 XYS XYP 0.8849
79 ACK 0.8846
80 MGC GAL 0.8842
81 NKH 0.8836
82 6GR 0.8824
83 MA1 GLC 0.8824
84 G54 0.8823
85 6JP 0.8822
86 LM7 0.8818
87 MVL BMA 0.8818
88 LAM 0.8815
89 NOS 0.8810
90 JRO 0.8809
91 GRI 0.8806
92 NAG BDP 0.8803
93 FXE 0.8801
94 38E 0.8801
95 GLO BGC 0.8796
96 GAL PHB 0.8794
97 MAV BEM 0.8794
98 19E 0.8793
99 9CE 0.8790
100 IW6 0.8789
101 BRY 0.8788
102 ZZ1 GLA 0.8788
103 LG7 0.8783
104 9RM 0.8778
105 NDG GAD 0.8778
106 LU2 0.8772
107 NFG 0.8771
108 UX0 0.8767
109 XYP XYP 0.8767
110 GAT 0.8763
111 HDU 0.8757
112 MNY 0.8753
113 PIT 0.8753
114 STL 0.8750
115 QQX 0.8749
116 113 0.8746
117 18E 0.8746
118 BMA MVL 0.8746
119 6J3 0.8744
120 TXQ 0.8741
121 D59 0.8739
122 DMB 0.8737
123 CC6 0.8737
124 B2L 0.8728
125 GWD 0.8719
126 XTS 0.8718
127 NOM 0.8718
128 AUE 0.8717
129 147 0.8713
130 GAL NPO 0.8713
131 NFL 0.8712
132 6QT 0.8711
133 R75 0.8711
134 U19 0.8707
135 SNI 0.8705
136 FHI 0.8704
137 ADN 0.8698
138 OAK 0.8697
139 1FL 0.8696
140 Z15 0.8694
141 041 0.8694
142 MHB 0.8690
143 NGA GCD 0.8686
144 7D0 0.8685
145 UA2 0.8685
146 TGW 0.8683
147 JZ8 0.8683
148 XYS XYS 0.8683
149 JMS 0.8682
150 B2X 0.8680
151 6BK 0.8677
152 MQS 0.8676
153 XDL XYP 0.8674
154 DY9 0.8666
155 LI4 0.8664
156 47N 0.8664
157 QUE 0.8663
158 17C 0.8659
159 GAL NAG 0.8658
160 1EL 0.8658
161 NAR 0.8654
162 IMH 0.8653
163 JY4 0.8652
164 HNA 0.8652
165 UL1 0.8652
166 36K 0.8648
167 AD3 0.8647
168 1YL 0.8645
169 5I5 0.8642
170 Q11 0.8638
171 FL9 0.8637
172 GS1 GS1 0.8637
173 IW2 0.8636
174 E44 0.8635
175 K3Q 7CV 0.8633
176 D2M 0.8632
177 MYC 0.8631
178 PCQ 0.8624
179 5NB 0.8623
180 CJZ 0.8622
181 BXZ 0.8621
182 SGP 0.8620
183 6B5 0.8620
184 T28 0.8619
185 ACE TRP 0.8615
186 AGI 0.8615
187 MNX 0.8615
188 IIH 0.8614
189 AUG 0.8612
190 553 0.8601
191 HMD 0.8600
192 TVC 0.8598
193 XYP XYS 0.8598
194 MBG NAG 0.8598
195 1V8 0.8597
196 7FZ 0.8595
197 6UW 0.8592
198 E3Y 0.8591
199 VAO 0.8588
200 MGI 0.8586
201 5ID 0.8584
202 8WB 0.8584
203 4GU 0.8582
204 ID8 0.8579
205 CWE 0.8576
206 2QV 0.8571
207 TVD GAL 0.8570
208 Z89 0.8562
209 CB1 0.8562
210 334 0.8560
211 T34 0.8560
212 2QU 0.8560
213 TLF 0.8548
214 NE1 0.8542
215 DZ3 0.8541
216 KN1 0.8535
217 X2M 0.8535
218 XMM 0.8533
219 6EL 0.8532
220 JNW 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1W6O; Ligand: BGC GAL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1w6o.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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