Receptor
PDB id Resolution Class Description Source Keywords
4YM3 1.89 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THE HUMAN GALECTIN-4 C-TERMINAL CARBOHY RECOGNITION DOMAIN IN COMPLEX WITH LACTOSE HOMO SAPIENS GALECTIN LECTIN BETA SANDWICH CARBOHYDRATE RECOGNITION LCARBOHYDRATE BINDING PROTEIN SUGAR BINDING PROTEIN
Ref.: STRUCTURAL CHARACTERIZATION OF HUMAN GALECTIN-4 C-T DOMAIN: ELUCIDATING THE MOLECULAR BASIS FOR RECOGNI GLYCOSPHINGOLIPIDS, SULFATED SACCHARIDES AND BLOOD ANTIGENS. FEBS J. V. 282 3348 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC GAL G:1;
H:1;
E:1;
F:1;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 1900 uM
180.156 n/a OCC1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YLZ 2.1 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THE HUMAN GALECTIN-4 C-TERMINAL CARBOHY RECOGNITION DOMAIN IN COMPLEX WITH LACTO-N-NEOTETRAOSE (LNN HOMO SAPIENS GALECTIN LECTIN SUGAR BINDING PROTEIN CARBOHYDRATE BINDINPROTEIN LACTO-N-NEOTETRAOSE CARBOHYDRATE RECOGNITION BETSANDWICH GLYCOSPHINGOLIPID
Ref.: STRUCTURAL CHARACTERIZATION OF HUMAN GALECTIN-4 C-T DOMAIN: ELUCIDATING THE MOLECULAR BASIS FOR RECOGNI GLYCOSPHINGOLIPIDS, SULFATED SACCHARIDES AND BLOOD ANTIGENS. FEBS J. V. 282 3348 2015
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 4YLZ Kd = 270 uM BGC GAL NAG GAL n/a n/a
2 5CBL - BGC GAL n/a n/a
3 4YM0 Kd = 510 uM BGC GAL NAG GAL n/a n/a
4 4YM2 Kd = 1400 uM BGC GAL n/a n/a
5 4YM3 Kd = 1900 uM BGC GAL n/a n/a
6 4YM1 Kd = 580 uM BGC GAL FUC n/a n/a
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 4YLZ Kd = 270 uM BGC GAL NAG GAL n/a n/a
2 5CBL - BGC GAL n/a n/a
3 4YM0 Kd = 510 uM BGC GAL NAG GAL n/a n/a
4 4YM2 Kd = 1400 uM BGC GAL n/a n/a
5 4YM3 Kd = 1900 uM BGC GAL n/a n/a
6 4YM1 Kd = 580 uM BGC GAL FUC n/a n/a
50% Homology Family (141)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 5NF9 Kd = 4.7 uM 8VW C22 H32 N2 O12 CC(=O)N[C@....
2 6Y78 - BGC GAL n/a n/a
3 5E8A Kd = 0.034 uM 5KS C28 H30 F2 N6 O8 S c1cc(ccc1c....
4 6QLQ Kd = 31 uM J4E C21 H22 F N3 O4 S Cc1ccc(cc1....
5 1A3K - NAG GAL n/a n/a
6 3T1M Kd = 0.91 mM DQT C23 H27 N O7 Cc1ccc(cc1....
7 6RHM - J1E C25 H26 F2 N6 O5 S c1cc(cc(c1....
8 6Q0Q Kd = 535 mM P8G C25 H40 N6 O16 CO[C@H]1[C....
9 4LBL Kd = 11 uM BGC GAL SIA n/a n/a
10 6I77 Kd = 11 uM H5Q C21 H20 F4 N4 O4 S Cc1ccc(cc1....
11 6Y4C - BGC GAL n/a n/a
12 2NMN Kd = 260 uM BGC GAL n/a n/a
13 4R9B - BGC GAL n/a n/a
14 6RHL - J0T C25 H26 F2 N6 O5 S c1cc(cc(c1....
15 2NN8 Kd = 260 uM BGC GAL n/a n/a
16 6QLP Kd = 22 uM J3Q C21 H20 F3 N3 O4 S Cc1ccc(cc1....
17 4JC1 Kd = 50 uM YIO GAL n/a n/a
18 4R9A - BGC GAL n/a n/a
19 6QLS Kd = 15 uM HRK C20 H27 N3 O9 S c1ccc(cc1)....
20 5EXO - 5SY C19 H22 O9 CC(=O)O[C@....
21 5ODY Kd = 4 nM 9SK C30 H28 F5 N3 O11 S c1cc(c(c2c....
22 5E88 Kd = 0.065 uM 5KT C24 H28 N6 O8 S3 c1cscc1c2c....
23 4R9D - BGC GAL n/a n/a
24 6QLR Kd = 8.8 uM J4N C21 H21 F2 N3 O4 S Cc1ccc(cc1....
25 1KJL Kd = 67 uM NAG GAL n/a n/a
26 6QLU Kd = 5.2 uM J62 C22 H24 F N3 O4 S Cc1ccc(cc1....
27 3T1L Kd = 0.55 mM MQT C17 H22 O8 Cc1ccc(cc1....
28 2XG3 Kd = 18.2 uM NAG GAL UNU n/a n/a
29 4LBJ Kd = 0.39 uM BGC GAL NAG GAL n/a n/a
30 6QLN Kd = 88 uM J5Q C21 H22 F N3 O4 S Cc1ccc(cc1....
31 4R9C - BGC GAL n/a n/a
32 6I74 Kd = 3.4 uM H5Z C21 H18 F5 N3 O4 S Cc1ccc(cc1....
33 3ZSJ Kd = 231 uM BGC GAL n/a n/a
34 4LBM Kd = 0.97 uM BGC GAL NAG GAL n/a n/a
35 1KJR Kd = 0.88 uM NAG GAL BEK n/a n/a
36 6EOL Kd = 0.037 uM BKH C20 H16 Cl2 F3 N3 O4 S c1cc(c(cc1....
37 6KXB Kd ~ 1300 uM GTR ADA ADA n/a n/a
38 6I78 Kd = 18 uM H5H C22 H22 F4 N4 O4 S Cc1ccc(cc1....
39 6Q17 Kd = 972 mM P8J C16 H27 N3 O11 CO[C@H]1[C....
40 6QGE Kd = 0.000000064 M J1E C25 H26 F2 N6 O5 S c1cc(cc(c1....
41 6G0V Kd = 166 uM EGZ C18 H25 N O13 S C1[C@H](NC....
42 3AYE - BGC GAL n/a n/a
43 6QLT Kd = 23 uM J5W C21 H22 F N3 O4 S Cc1ccc(cc1....
44 6EOG Kd = 1.6 uM BKK C20 H17 Cl F3 N3 O4 S c1cc(cc(c1....
45 6KXA Kd ~ 1700 uM GTR ADA n/a n/a
46 5E89 Kd = 0.014 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
47 4LBO Kd = 1.7 uM BGC GAL SIA n/a n/a
48 6QGF Kd = 0.000000064 M J0T C25 H26 F2 N6 O5 S c1cc(cc(c1....
49 6I76 Kd = 8.5 uM H5N C21 H18 F4 N6 O4 S Cc1ccc(cc1....
50 2NMO Kd = 260 uM BGC GAL n/a n/a
51 3AYC Kd = 57 uM BGC GAL SIA NGA GAL n/a n/a
52 4JCK Kd = 4.3 mM TWJ SDY n/a n/a
53 5NFA Kd = 5.6 uM TVD TVM n/a n/a
54 4LBK Kd = 0.32 uM BGC GAL NAG GAL n/a n/a
55 5OAX Kd = 27 nM 9Q5 C30 H30 F3 N3 O11 S c1cc(cc(c1....
56 4RL7 - BGC GAL n/a n/a
57 6QLO Kd = 92 uM J5E C21 H21 F2 N3 O4 S Cc1ccc(cc1....
58 3AYD Kd = 65 uM A2G NPO GAL n/a n/a
59 4LBN Kd = 0.65 uM GLC GAL NAG GAL n/a n/a
60 6I75 Kd = 23 uM H5T C21 H19 F4 N3 O5 S Cc1ccc(cc1....
61 6L68 - ALL C6 H12 O6 C([C@@H]1[....
62 1G86 - NEQ C6 H7 N O2 CCN1C(=O)C....
63 6L6C - 64K C5 H10 O5 C1[C@H]([C....
64 6L6B - FUL C6 H12 O5 C[C@H]1[C@....
65 1QKQ - MAN C6 H12 O6 C([C@@H]1[....
66 1HDK - PMB C6 H5 Hg O3 S c1cc(ccc1S....
67 6QRN - RIP C5 H10 O5 C1[C@H]([C....
68 6L64 - BGC C6 H12 O6 C([C@@H]1[....
69 6L6D - NGA C8 H15 N O6 CC(=O)N[C@....
70 2D6N - NAG GAL n/a n/a
71 2D6M - GLC GAL n/a n/a
72 2D6O - NAG GAL NAG GAL n/a n/a
73 4XBN Kd = 93 uM NAG GAL n/a n/a
74 5H9R Kd = 0.84 uM TGZ C20 H26 F N3 O9 S c1cc(cc(c1....
75 5H9P Kd = 0.068 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
76 5DG2 - GLC GAL n/a n/a
77 5EWS - BGC GAL n/a n/a
78 5NM1 - GLC GAL n/a n/a
79 5NLD - GLC GAL n/a n/a
80 5NMJ - GLC GAL n/a n/a
81 5NLH - GLC GAL n/a n/a
82 5NLE - GLC GAL n/a n/a
83 4XBL Kd = 340 uM NAG GAL n/a n/a
84 4Y24 Kd = 0.22 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
85 3T2T - MQT C17 H22 O8 Cc1ccc(cc1....
86 3OY8 Kd = 220 uM GCO GAL n/a n/a
87 2EAL - GAL NGA A2G n/a n/a
88 2ZHL Kd = 3 uM NAG GAL NAG GAL n/a n/a
89 2ZHK Kd = 3 uM NAG GAL NAG GAL n/a n/a
90 2ZHN - NAG GAL NAG GAL NAG GAL n/a n/a
91 2ZHM - NAG GAL NAG GAL n/a n/a
92 2EAK - GLC GAL n/a n/a
93 3WLU - LSE C18 H36 O10 Se Si C[Si](C)(C....
94 5H9S Kd = 87 uM TGZ C20 H26 F N3 O9 S c1cc(cc(c1....
95 5H9Q Kd = 38 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
96 4XBQ Kd = 270 uM NAG GAL n/a n/a
97 6A62 - BGC GAL n/a n/a
98 6A64 - BGC GAL n/a n/a
99 6A63 - BGC GAL n/a n/a
100 5T7S Kd = 3.1 uM GLC GAL n/a n/a
101 4BMB Ka = 13000 M^-1 BGC GAL n/a n/a
102 5T7I Kd = 0.33 uM BGC GAL NAG GAL n/a n/a
103 3VKO - NAG GAL SIA n/a n/a
104 4BME Ka = 13000 M^-1 GLC GAL n/a n/a
105 6W4Z Kd = 9.17 uM SZS C17 H22 O9 CO[C@H]1[C....
106 5T7T Kd = 2.1 uM NAG GAL n/a n/a
107 6N3R - GAL C6 H12 O6 C([C@@H]1[....
108 3I8T Kd = 600 uM GLC GAL n/a n/a
109 3WV6 - BGC GAL n/a n/a
110 3NV2 - NDG GAL n/a n/a
111 3NV4 - BGC GAL SIA n/a n/a
112 3NV3 - MAN NAG GAL n/a n/a
113 6LJQ - BGC GAL n/a n/a
114 3WUD Kd = 41 uM GLC GAL n/a n/a
115 3GAL - 1GN C6 H13 N O5 C([C@@H]1[....
116 4UW6 - VV7 C69 H77 N20 O39 c1c(cc(cc1....
117 2GAL - GAL C6 H12 O6 C([C@@H]1[....
118 4GAL - BGC GAL n/a n/a
119 4UW3 - 50G C31 H50 N10 O18 c1c(nnn1[C....
120 4UW4 - 4S0 C49 H80 N10 O33 c1c(nnn1[C....
121 3ZXE Kd = 450 uM PGZ C22 H28 N O8 P S Cc1ccc(cc1....
122 5GAL - NAG GAL n/a n/a
123 4UW5 - 4S0 C49 H80 N10 O33 c1c(nnn1[C....
124 1A78 - YIO GAL n/a n/a
125 5DUW Kd = 510 uM BGC SGA n/a n/a
126 5DUV Kd = 1300 uM BGC GAL n/a n/a
127 5DUX Kd = 380 uM BGC GAL FUC n/a n/a
128 4WVV - GLC GAL n/a n/a
129 4WVW - GLC GAL SIA n/a n/a
130 4YLZ Kd = 270 uM BGC GAL NAG GAL n/a n/a
131 5CBL - BGC GAL n/a n/a
132 4YM0 Kd = 510 uM BGC GAL NAG GAL n/a n/a
133 4YM2 Kd = 1400 uM BGC GAL n/a n/a
134 4YM3 Kd = 1900 uM BGC GAL n/a n/a
135 4YM1 Kd = 580 uM BGC GAL FUC n/a n/a
136 1IS4 - BGC GAL n/a n/a
137 1WLD - BGC GAL n/a n/a
138 6FOF - BGC GAL n/a n/a
139 5NFB Kd = 0.77 uM 8VT C30 H40 N2 O13 CC(=O)N[C@....
140 5NF7 Kd = 37.5 uM TVD GAL n/a n/a
141 1SLA - NAG BMA MAN MAN NAG GAL NAG 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 : 4YLZ; Ligand: BGC GAL NAG 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: 4ylz.bio4) has 13 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback