Receptor
PDB id Resolution Class Description Source Keywords
3GAL 1.9 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF HUMAN GALECTIN-7 IN COMPLEX WITH GALACT HOMO SAPIENS GALAPTIN LECTIN GALECTIN CARBOHYDRATE BINDING
Ref.: STRUCTURAL BASIS FOR THE RECOGNITION OF CARBOHYDRAT HUMAN GALECTIN-7. BIOCHEMISTRY V. 37 13930 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1GN A:998;
B:999;
Valid;
Valid;
none;
none;
submit data
179.171 C6 H13 N O5 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ZXE 1.67 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF HUMAN GALECTIN-7 IN COMPLEX WITH A GALACTOSE-BENZYLPHOSPHATE INHIBITOR HOMO SAPIENS SUGAR BINDING PROTEIN
Ref.: INHIBITION MECHANISM OF HUMAN GALECTIN-7 BY A NOVEL GALACTOSE-BENZYLPHOSPHATE INHIBITOR. FEBS J. V. 279 193 2012
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 3GAL - 1GN C6 H13 N O5 C([C@@H]1[....
2 4UW6 - VV7 C69 H73 N20 O39 [H]1c2c(cc....
3 2GAL - GAL C6 H12 O6 C([C@@H]1[....
4 4GAL - GAL BGC n/a n/a
5 4UW3 - 50G C31 H50 N10 O18 c1c(nnn1[C....
6 4UW4 - 4S0 C49 H80 N10 O33 c1c(nnn1[C....
7 3ZXE Kd = 450 uM PGZ C22 H28 N O8 P S Cc1ccc(cc1....
8 5GAL - NAG GAL n/a n/a
9 4UW5 - 4S0 C49 H80 N10 O33 c1c(nnn1[C....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 5H9S Kd = 87 uM TGZ C20 H26 F N3 O9 S c1cc(cc(c1....
2 5H9Q Kd = 38 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
3 4XBQ Kd = 270 uM GAL NAG n/a n/a
4 3GAL - 1GN C6 H13 N O5 C([C@@H]1[....
5 4UW6 - VV7 C69 H73 N20 O39 [H]1c2c(cc....
6 2GAL - GAL C6 H12 O6 C([C@@H]1[....
7 4GAL - GAL BGC n/a n/a
8 4UW3 - 50G C31 H50 N10 O18 c1c(nnn1[C....
9 4UW4 - 4S0 C49 H80 N10 O33 c1c(nnn1[C....
10 3ZXE Kd = 450 uM PGZ C22 H28 N O8 P S Cc1ccc(cc1....
11 5GAL - NAG GAL n/a n/a
12 4UW5 - 4S0 C49 H80 N10 O33 c1c(nnn1[C....
50% Homology Family (94)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 5NF9 Kd = 4.7 uM 8VW C22 H32 N2 O12 CC(=O)N[C@....
2 5E8A Kd = 0.034 uM 5KS C28 H30 F2 N6 O8 S c1cc(ccc1c....
3 1A3K - GAL NAG n/a n/a
4 3T1M Kd = 0.91 mM DQT C23 H27 N O7 Cc1ccc(cc1....
5 4LBL Kd = 11 uM BGC SIA GAL n/a n/a
6 2NMN Kd = 260 uM GAL BGC n/a n/a
7 4R9B - LAT C12 H22 O11 C([C@@H]1[....
8 2NN8 Kd = 260 uM LAT C12 H22 O11 C([C@@H]1[....
9 4JC1 Kd = 50 uM TDG C12 H22 O10 S C([C@@H]1[....
10 4R9A - LAT C12 H22 O11 C([C@@H]1[....
11 5EXO - 5SY C19 H22 O9 CC(=O)O[C@....
12 5E88 Kd = 0.065 uM 5KT C24 H28 N6 O8 S3 c1cscc1c2c....
13 4R9D - LAT C12 H22 O11 C([C@@H]1[....
14 1KJL Kd = 67 uM GAL NAG n/a n/a
15 3T1L Kd = 0.55 mM MQT C17 H22 O8 Cc1ccc(cc1....
16 2XG3 Kd = 18.2 uM UNU GAL NAG n/a n/a
17 4LBJ Kd = 0.39 uM GAL NAG GAL BGC n/a n/a
18 4R9C - LAT C12 H22 O11 C([C@@H]1[....
19 3ZSJ Kd = 231 uM LAT C12 H22 O11 C([C@@H]1[....
20 4LBM Kd = 0.97 uM BGC GAL NAG GAL n/a n/a
21 1KJR Kd = 0.88 uM BEK GAL NAG n/a n/a
22 3AYE - LAT C12 H22 O11 C([C@@H]1[....
23 5E89 Kd = 0.014 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
24 4LBO Kd = 1.7 uM BGC GAL SIA n/a n/a
25 2NMO Kd = 260 uM GAL BGC n/a n/a
26 3AYC Kd = 57 uM GAL NGA GAL BGC SIA n/a n/a
27 4JCK Kd = 4.3 mM 1LL C12 H22 O10 S C([C@@H]1[....
28 5NFA Kd = 5.6 uM 8VQ C24 H36 N2 O12 CC(=O)N[C@....
29 4LBK Kd = 0.32 uM GAL NAG GAL BGC n/a n/a
30 4RL7 - LAT C12 H22 O11 C([C@@H]1[....
31 3AYD Kd = 65 uM NPO A2G GAL n/a n/a
32 4LBN Kd = 0.65 uM GLC GAL NAG GAL n/a n/a
33 2D6N - GAL NAG n/a n/a
34 2D6M - LBT C12 H22 O11 C([C@@H]1[....
35 2D6O - NAG GAL GAL NAG n/a n/a
36 4XBN Kd = 93 uM GAL NAG n/a n/a
37 5H9R Kd = 0.84 uM TGZ C20 H26 F N3 O9 S c1cc(cc(c1....
38 5H9P Kd = 0.068 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
39 5DG2 - GAL GLC n/a n/a
40 5EWS - GAL BGC n/a n/a
41 4XBL Kd = 340 uM GAL NAG n/a n/a
42 4Y24 Kd = 0.22 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
43 3T2T - MQT C17 H22 O8 Cc1ccc(cc1....
44 3OY8 Kd = 220 uM GAL GCO n/a n/a
45 2EAL - GAL NGA A2G n/a n/a
46 2ZHL Kd = 3 uM NAG GAL GAL NAG n/a n/a
47 2ZHK Kd = 3 uM NAG GAL GAL NAG n/a n/a
48 2ZHN - NAG GAL NAG GAL GAL NAG n/a n/a
49 2ZHM - NAG GAL GAL NAG GAL n/a n/a
50 2EAK - LBT C12 H22 O11 C([C@@H]1[....
51 3WLU - LSE C18 H36 O10 Se Si C[Si](C)(C....
52 5H9S Kd = 87 uM TGZ C20 H26 F N3 O9 S c1cc(cc(c1....
53 5H9Q Kd = 38 uM TD2 C28 H30 F2 N6 O8 S c1cc(cc(c1....
54 4XBQ Kd = 270 uM GAL NAG n/a n/a
55 5T7S Kd = 3.1 uM LBT C12 H22 O11 C([C@@H]1[....
56 4BMB Ka = 13000 M^-1 LAT C12 H22 O11 C([C@@H]1[....
57 5T7I Kd = 0.33 uM LAT NAG GAL n/a n/a
58 3VKO - SIA GAL NAG n/a n/a
59 4BME Ka = 13000 M^-1 LBT C12 H22 O11 C([C@@H]1[....
60 5T7T Kd = 2.1 uM GAL NAG n/a n/a
61 3I8T Kd = 600 uM LBT C12 H22 O11 C([C@@H]1[....
62 3WV6 - GAL BGC n/a n/a
63 3NV2 - GAL NDG n/a n/a
64 3NV4 - SIA GAL BGC n/a n/a
65 3NV3 - GAL NAG MAN n/a n/a
66 3WUD Kd = 41 uM GLC GAL n/a n/a
67 3GAL - 1GN C6 H13 N O5 C([C@@H]1[....
68 4UW6 - VV7 C69 H73 N20 O39 [H]1c2c(cc....
69 2GAL - GAL C6 H12 O6 C([C@@H]1[....
70 4GAL - GAL BGC n/a n/a
71 4UW3 - 50G C31 H50 N10 O18 c1c(nnn1[C....
72 4UW4 - 4S0 C49 H80 N10 O33 c1c(nnn1[C....
73 3ZXE Kd = 450 uM PGZ C22 H28 N O8 P S Cc1ccc(cc1....
74 5GAL - NAG GAL n/a n/a
75 4UW5 - 4S0 C49 H80 N10 O33 c1c(nnn1[C....
76 1GAN - NDG GAL n/a n/a
77 1A78 - TDG C12 H22 O10 S C([C@@H]1[....
78 5DUW Kd = 510 uM 5GO C12 H22 O14 S C([C@@H]1[....
79 5DUV Kd = 1300 uM LAT C12 H22 O11 C([C@@H]1[....
80 5DUX Kd = 380 uM LAT FUC n/a n/a
81 4WVV - LBT C12 H22 O11 C([C@@H]1[....
82 4WVW - SLT C23 H39 N O19 CC(=O)N[C@....
83 4YLZ Kd = 270 uM LAT NAG GAL n/a n/a
84 5CBL - LAT C12 H22 O11 C([C@@H]1[....
85 4YM2 Kd = 1400 uM SGA BGC n/a n/a
86 4YM3 Kd = 1900 uM LAT C12 H22 O11 C([C@@H]1[....
87 4YM1 Kd = 580 uM LAT FUC n/a n/a
88 1IS4 - LAT C12 H22 O11 C([C@@H]1[....
89 1WLD - GAL BGC n/a n/a
90 5NFB Kd = 0.77 uM 8VT C30 H40 N2 O13 CC(=O)N[C@....
91 5NF7 Kd = 37.5 uM 8VZ C16 H28 N2 O11 CC(=O)N[C@....
92 1SLB - NAG MAN GAL MAN MAN NAG GAL n/a n/a
93 1SLT - NDG GAL n/a n/a
94 1SLA - NAG MAN GAL BMA NAG MAN NAG GAL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1GN; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 PA1 1 1
2 1GN 1 1
3 GCS 1 1
4 X6X 1 1
5 4R1 0.488372 0.729167
6 GLP 0.488372 0.729167
7 FUB 0.483871 0.684211
8 AHR 0.483871 0.684211
9 RIB 0.483871 0.684211
10 Z6J 0.483871 0.684211
11 32O 0.483871 0.684211
12 MAN 0.457143 0.777778
13 WOO 0.457143 0.777778
14 BGC 0.457143 0.777778
15 BMA 0.457143 0.777778
16 ALL 0.457143 0.777778
17 GLA 0.457143 0.777778
18 GAL 0.457143 0.777778
19 GIV 0.457143 0.777778
20 GXL 0.457143 0.777778
21 GLC 0.457143 0.777778
22 3LJ 0.454545 0.636364
23 2FG 0.421053 0.7
24 GAF 0.421053 0.7
25 G2F 0.421053 0.7
26 SHG 0.421053 0.7
27 2GS 0.4 0.7
28 GP1 0.4 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZXE; Ligand: PGZ; Similar sites found: 59
This union binding pocket(no: 1) in the query (biounit: 3zxe.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5FU3 BGC BGC BGC 0.0001977 0.47328 None
2 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.00001384 0.4364 None
3 4IAW LIZ 0.0007577 0.42206 None
4 4JH6 FCN 0.001015 0.42142 None
5 4QPW XYP XYP XYP 0.0003763 0.42071 None
6 5KEW 6SB 0.003561 0.41578 None
7 2P7Q GG6 0.002183 0.4096 None
8 2BOS GLA GAL GLC 0.002146 0.40676 None
9 5K21 6QF 0.002081 0.40367 1.50376
10 4L4J NAG NAG BMA MAN NAG 0.0009472 0.45377 2.25564
11 5LUN OGA 0.003648 0.40714 2.25564
12 3KFF XBT 0.003556 0.40678 2.25564
13 3KFF ZBT 0.003556 0.40678 2.25564
14 4ZU4 4TG 0.0004396 0.40248 2.25564
15 3W8X FTK 0.001337 0.40089 2.25564
16 3II1 BGC 0.01213 0.40217 3.00752
17 1Y7P RIP 0.001327 0.44417 3.7594
18 4D1J DGJ 0.007621 0.40902 3.7594
19 5LN8 GAL 0.004527 0.40417 3.81679
20 2Q8Y GLN TYR PHE MET TPO GLU PTR VAL ALA 0.02104 0.40508 4.51128
21 4KYS VIB 0.004513 0.40295 4.51128
22 2OVW CBI 0.003755 0.4068 5.26316
23 1Y2F WAI 0.005949 0.40618 5.26316
24 4DSU BZI 0.008939 0.40446 5.26316
25 1OJJ GLC GAL 0.003198 0.40293 5.26316
26 5JSP DQY 0.001797 0.42939 5.97015
27 4MOB ADP 0.002286 0.42426 6.01504
28 5INJ 6C7 0.003672 0.41616 6.01504
29 1ZM1 BGC BGC BGC 0.0005025 0.40601 6.01504
30 4H2V AMP 0.00004413 0.40125 6.01504
31 2I74 MAN MAN MAN MAN 0.007271 0.40067 6.01504
32 4GC1 MAN MAN 0.0002883 0.43774 6.76692
33 3ZO7 K6H 0.001224 0.41792 7.44681
34 1I82 BGC BGC 0.001962 0.42794 7.5188
35 4M1U A2G MBG 0.003894 0.42002 7.5188
36 3MTX PGT 0.007693 0.44496 8.27068
37 1U0A BGC BGC BGC BGC 0.0001001 0.43194 8.27068
38 4HN1 TYD 0.0006573 0.40327 8.27068
39 1N5S ADL 0.0001616 0.41757 8.92857
40 4FFG 0U8 0.0005079 0.45934 9.02256
41 4LED XXR 0.0006842 0.44592 9.02256
42 2WA4 069 0.0007479 0.41384 9.02256
43 5FQK 6NT 0.005031 0.40871 9.02256
44 5MOB A8S 0.001652 0.40495 9.02256
45 5JNN 6LM 0.02787 0.40146 9.02256
46 4WOE ADP 0.0003663 0.461 9.77444
47 5DYO FLU 0.009469 0.40173 10.5263
48 1UMZ BGC BGC XYS BGC XYS GAL 0.0007289 0.42555 11.2782
49 3VSV XYP 0.002251 0.40694 12.0301
50 3M3E GAL A2G NPO 0.0000001788 0.64864 14.2857
51 3QRC SCR 0.000000434 0.60155 14.2857
52 4K55 H6P 0.00008588 0.50167 14.5161
53 3JU6 ANP 0.001279 0.42637 15.7895
54 5X7Q GLC GLC GLC GLC GLC 0.001546 0.4354 16.5414
55 5X7Q GLC GLC GLC GLC 0.001746 0.43078 16.5414
56 5X7Q ACR 0.0009056 0.42831 16.5414
57 1P0Z FLC 0.005734 0.40599 24.4275
58 3VV1 GAL FUC 0.00000000005218 0.84092 42.8571
59 1QKQ MAN 0.00000002943 0.71052 43.609
Pocket No.: 2; Query (leader) PDB : 3ZXE; Ligand: PGZ; Similar sites found: 15
This union binding pocket(no: 2) in the query (biounit: 3zxe.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2QL9 CIT 0.005253 0.42432 None
2 1DZK PRZ 0.002003 0.4077 None
3 2BOS GLA GAL 0.00756 0.40102 None
4 1I7E IBS 0.009751 0.4072 2.25564
5 3F5A SIA GAL NAG 0.001733 0.44717 3.7594
6 2ZL7 FUC GAL NGA 0.007314 0.41058 4.51128
7 1JL0 PUT 0.02394 0.40833 4.51128
8 5HCF BGC 0.001802 0.42998 5.26316
9 4H2W AMP 0.0001609 0.4328 9.77444
10 4H2W 5GP 0.000209 0.42137 9.77444
11 4QXB OGA 0.009278 0.40038 9.77444
12 5FXD H7Y 0.0007008 0.41196 11.2782
13 2VFT SOR 0.001391 0.42986 14.2857
14 3HQP OXL 0.009753 0.40012 27.8195
15 1I7M PUT 0.0238 0.4017 31.5789
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