Receptor
PDB id Resolution Class Description Source Keywords
5H9S 1.82 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF HUMAN GALECTIN-7 IN COMPLEX WITH TAZTDG HOMO SAPIENS GALECTIN THIO-DIGALACTOSIDE (TDG) PI-ARGININE INTERACTIONBONDING SUGAR BINDING PROTEIN
Ref.: DUAL THIO-DIGALACTOSIDE-BINDING MODES OF HUMAN GALE THE STRUCTURAL BASIS FOR THE DESIGN OF POTENT AND S INHIBITORS SCI REP V. 6 29457 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TGZ B:201;
Valid;
none;
Kd = 87 uM
503.499 C20 H26 F N3 O9 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5H9Q 1.93 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF HUMAN GALECTIN-7 IN COMPLEX WITH TD139 HOMO SAPIENS GALECTIN THIO-DIGALACTOSIDE (TD139) PI-ARGININE INTERACTIOFLUORINE BONDING SUGAR BINDING PROTEIN
Ref.: DUAL THIO-DIGALACTOSIDE-BINDING MODES OF HUMAN GALE THE STRUCTURAL BASIS FOR THE DESIGN OF POTENT AND S INHIBITORS SCI REP V. 6 29457 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 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
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: TGZ; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 TGZ 1 1
2 TD2 0.891892 0.96875
3 5KS 0.626506 0.96875
4 5KT 0.563218 0.892308
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5H9Q; Ligand: TD2; Similar sites found: 203
This union binding pocket(no: 1) in the query (biounit: 5h9q.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3N0Y APC 0.0002965 0.49746 None
2 4ZSI 4R1 0.001063 0.47976 None
3 4ZSI GLP 0.0007526 0.47224 None
4 2HFN FMN 0.001444 0.45875 None
5 4JH6 FCN 0.0009883 0.44861 None
6 5FU3 BGC BGC BGC 0.00007521 0.44247 None
7 5IXH OTP 0.01448 0.42665 None
8 4BVM PLM 0.007567 0.41559 None
9 4BVM VCA 0.008074 0.41559 None
10 2QL9 CIT 0.005652 0.41346 None
11 4MLO PAM 0.01155 0.41192 None
12 2BOS GLA GAL 0.00139 0.4099 None
13 4BKJ STI 0.006725 0.43365 1.93548
14 5EPQ OLA 0.008506 0.41658 1.93548
15 3KFF ZBT 0.0003181 0.40994 1.93548
16 3KFF XBT 0.0003181 0.40994 1.93548
17 4L4J NAG NAG BMA MAN NAG 0.006951 0.4059 1.93548
18 4OMJ 2TX 0.04339 0.40341 1.93548
19 2ZMF CMP 0.000137 0.50958 2.58065
20 2AG4 LP3 0.003991 0.47491 2.58065
21 2AG4 OLA 0.003685 0.47491 2.58065
22 5FBN 5WF 0.002249 0.46794 2.58065
23 4B1M FRU FRU 0.00285 0.43716 2.58065
24 3II1 BGC 0.008039 0.40665 2.58065
25 4WN5 MVC 0.01146 0.40684 2.6087
26 5ML3 DL3 0.001012 0.48887 2.68456
27 2Z77 HE7 0.000113 0.51846 2.8777
28 5BVB DOG 0.01079 0.41602 3.0303
29 5EOB 5QQ 0.000477 0.51484 3.22581
30 4HWT 1B2 0.0005449 0.49288 3.22581
31 5HES 032 0.0009456 0.47976 3.22581
32 5MBC FMN 0.001235 0.46811 3.22581
33 4H6B 10Y 0.0003539 0.46225 3.22581
34 4D1J DGJ 0.0005686 0.45988 3.22581
35 4H6B 10X 0.0004953 0.4565 3.22581
36 3EEB IHP 0.001602 0.45464 3.22581
37 1CZI PRO PHI SMC NOR 0.004421 0.44641 3.22581
38 3KA2 2NC 0.01275 0.44551 3.22581
39 4D06 NAR 0.003947 0.4429 3.22581
40 4TYO 39X 0.007486 0.4217 3.22581
41 4TWL ASC 0.009368 0.40975 3.22581
42 2GGX NPJ 0.01143 0.40877 3.22581
43 4KYS VIB 0.0002575 0.48539 3.87097
44 5U98 1KX 0.003414 0.48459 3.87097
45 2GJ5 VD3 0.0008764 0.47033 3.87097
46 2XXP DSL 0.01784 0.45568 3.87097
47 2AGC DAO 0.002296 0.44715 3.87097
48 3SM2 478 0.01146 0.43728 3.87097
49 1Q79 3AT 0.004534 0.42139 3.87097
50 5JFS 6K0 0.01413 0.41943 3.87097
51 5IH9 6BF 0.02094 0.41224 3.87097
52 5BU3 4W9 0.004253 0.40852 3.87097
53 4WOE ADP 0.000672 0.40727 3.87097
54 5KEW 6SB 0.001091 0.40129 4.16667
55 1QY1 PRZ 0.001776 0.46481 4.51613
56 1ZB6 DIN 0.001531 0.45802 4.51613
57 1ZB6 GST 0.001619 0.45802 4.51613
58 1M15 ARG 0.003097 0.44887 4.51613
59 1M15 ADP 0.003097 0.44887 4.51613
60 1YKD CMP 0.001416 0.44841 4.51613
61 1OJK GLC BGC 0.001918 0.43083 4.51613
62 1CLU DBG 0.01184 0.43056 4.51613
63 3ETH ATP 0.005937 0.42618 4.51613
64 4XCB HY0 0.007604 0.40808 4.51613
65 2RDQ AKG 0.01821 0.40665 4.51613
66 1URX AAL GAL AAL GLA 0.007578 0.40605 4.51613
67 2OVW CBI 0.004278 0.40186 4.51613
68 1KQN NAD 0.04112 0.40062 4.51613
69 1U0A BGC BGC BGC BGC 0.00005755 0.50415 5.16129
70 5IXG OTP 0.001689 0.4907 5.16129
71 2I74 MAN MAN MAN MAN 0.0004441 0.47316 5.16129
72 5MJA 7O3 0.002672 0.4477 5.16129
73 1LEK GLU GLN TYR LYS PHE TYR SER VAL 0.01072 0.44654 5.16129
74 1ERB ETR 0.002534 0.44433 5.16129
75 1U6R ADP 0.002401 0.43711 5.16129
76 3IX8 TX3 0.006759 0.4335 5.16129
77 5W0N UPU 0.00342 0.42501 5.16129
78 5N87 N66 0.007842 0.4223 5.16129
79 5DXT 5H5 0.0167 0.4206 5.16129
80 1QZY TDE 0.005615 0.41646 5.16129
81 2OAZ I96 0.006789 0.41268 5.16129
82 1TIW FAD 0.0492 0.41111 5.16129
83 1TIW TFB 0.0492 0.41111 5.16129
84 5HCA BGC 0.004639 0.4018 5.16129
85 1ZM1 BGC BGC BGC 0.00002529 0.40092 5.16129
86 4XV1 904 0.001705 0.48078 5.80645
87 4CQE CQE 0.001387 0.46673 5.80645
88 1Z03 OCH 0.002566 0.45128 5.80645
89 1N07 FMN 0.006114 0.44026 5.80645
90 5W4W 9WG 0.005151 0.43632 5.80645
91 5DQ8 FLF 0.007981 0.43611 5.80645
92 5T9C G3P 0.002055 0.42703 5.80645
93 1PN0 IPH 0.03459 0.42415 5.80645
94 5FI4 5XV 0.02047 0.42335 5.80645
95 3FW4 CAQ 0.006041 0.41432 5.80645
96 3CBC DBS 0.007868 0.40472 5.80645
97 5J75 6GQ 0.003875 0.40143 5.80645
98 5FXD H7Y 0.00001656 0.58022 6.45161
99 1UMZ BGC BGC XYS BGC XYS GAL 0.0001956 0.49146 6.45161
100 5VC5 96M 0.0007982 0.48383 6.45161
101 3FON VAL ASN ASP ILE PHE GLU ALA ILE 0.001617 0.47996 6.45161
102 1I82 BGC BGC 0.0005007 0.46004 6.45161
103 3RGA LSB 0.004427 0.44023 6.45161
104 4ZLU 4PW 0.02272 0.42675 6.45161
105 4ZLU ADP 0.02272 0.42675 6.45161
106 4M1U MBG A2G 0.005933 0.41919 6.45161
107 4M1U A2G MBG 0.003131 0.41159 6.45161
108 3ENG CBI 0.007185 0.40724 6.45161
109 1TT8 PHB 0.000204 0.52854 6.70732
110 1KQW RTL 0.004744 0.42437 6.71642
111 5A65 TPP 0.001915 0.44274 7.09677
112 1VJY 460 0.0068 0.4396 7.09677
113 4P25 FUC GAL NAG FUC 0.002711 0.43154 7.09677
114 2P1O NLA 0.02122 0.41137 7.09677
115 2P1O IHP 0.02122 0.41137 7.09677
116 4HN1 TYD 0.01094 0.40552 7.09677
117 5AMV ADA ADA ADA 0.03488 0.40137 7.09677
118 4R38 RBF 0.004509 0.42288 7.14286
119 3MTX PGT 0.002138 0.45632 7.28477
120 3Q8G PEE 0.004168 0.45469 7.74194
121 3SXS PP2 0.006156 0.42775 7.74194
122 4QTB 38Z 0.01319 0.42383 7.74194
123 4HIA FMN 0.01359 0.40812 7.74194
124 2BWA GLC BGC 0.008435 0.40812 7.74194
125 1KGI T4A 0.0001289 0.51846 7.87402
126 2DIO EOD 0.001315 0.432 7.97872
127 5J8O 6GZ 0.001266 0.46279 8.06452
128 1IIU RTL 0.00216 0.45613 8.3871
129 5KF6 FAD 0.0302 0.42279 8.3871
130 5KF6 TFB 0.0302 0.42279 8.3871
131 3ACL 3F1 0.0002078 0.49811 9.03226
132 4V24 GYR 0.009178 0.44582 9.03226
133 3UN3 G16 0.002583 0.43229 9.03226
134 2YNE NHW 0.01474 0.42744 9.03226
135 2YNE YNE 0.01474 0.42744 9.03226
136 5DYO FLU 0.003351 0.42138 9.03226
137 3GFZ FMN 0.01163 0.41532 9.03226
138 3E85 BSU 0.005354 0.41279 9.03226
139 2WKQ FMN 0.00782 0.40753 9.03226
140 4YZC STU 0.001372 0.47128 9.67742
141 4IGH ORO 0.003438 0.4708 9.67742
142 4IGH FMN 0.003438 0.4708 9.67742
143 4IGH 1EA 0.003438 0.4708 9.67742
144 1MJJ HAL 0.001479 0.4586 9.67742
145 2AXR ABL 0.002532 0.4385 9.67742
146 3W8X FTK 0.002661 0.43525 9.67742
147 3W8X FAD 0.02725 0.42038 9.67742
148 2ZYI STE 0.01458 0.40833 9.67742
149 4BPZ GLC BGC BGC 0.01215 0.40617 9.67742
150 4BR5 ANP 0.003102 0.45392 10.3226
151 4RFR RHN 0.003112 0.44149 10.3226
152 5NCF 8T5 0.003446 0.41125 10.3226
153 3SLS 77D 0.01881 0.40242 10.9677
154 4QRH 0O2 0.005463 0.43025 11.6129
155 3QRC SCR 0.000001005 0.55491 12.2581
156 4PFC 2QX 0.002006 0.46223 12.2581
157 2Y6O 1N1 0.002441 0.45993 12.2581
158 2VFT SOR 0.00003033 0.42616 12.2581
159 1OGA GLY ILE LEU GLY PHE VAL PHE THR LEU 0.04445 0.40924 12.2581
160 3DLG GWE 0.001891 0.49709 12.9032
161 5JSP DQY 0.0006764 0.45895 12.9032
162 3KDJ A8S 0.002422 0.45284 12.9032
163 3NC9 TR3 0.0422 0.4065 12.9032
164 3QUZ QUV 0.00009078 0.59729 13.5484
165 3G08 FEE 0.0001425 0.58235 13.5484
166 4DE9 VTP 0.001699 0.46887 13.5484
167 5H9Y BGC BGC BGC BGC 0.000953 0.4579 13.5484
168 2YKL NLD 0.001148 0.45577 13.5484
169 5JSD ACY 1GN GAL 1GN BGC ACY GAL BGC 0.009246 0.43643 13.5484
170 4NMC FAD 0.03588 0.42208 13.5484
171 4NMC 2OP 0.03466 0.42208 13.5484
172 3NJV RAM GTR RAM GTR RAM GTR 0.03999 0.40804 13.5484
173 2RCU BUJ 0.02545 0.40755 13.5484
174 5EW9 5VC 0.0006042 0.52447 14.1935
175 4P8K FAD 0.0008346 0.51555 14.1935
176 4P8K 38C 0.0008346 0.51555 14.1935
177 5VNF VAL THR SER VAL VAL 0.0004599 0.45387 14.1935
178 1GQG DCD 0.01699 0.41792 14.1935
179 4K55 H6P 0.0005637 0.44528 14.5161
180 2CM4 RCL 0.002881 0.45499 14.6667
181 4Q0L V14 0.003545 0.44162 14.8387
182 3K4Z CBI 0.003891 0.43378 14.8387
183 3THR C2F 0.01972 0.40123 14.8387
184 4MNS 2AX 0.00133 0.50466 15.4839
185 1SDW IYT 0.00489 0.4163 15.4839
186 2YG2 S1P 0.0000805 0.52733 16.129
187 2YG2 FLC 0.0001012 0.52733 16.129
188 1ODM ASV 0.0002178 0.52472 16.7742
189 5W10 CMP 0.006646 0.42637 16.7742
190 3CMJ SRT 0.004564 0.41883 16.7742
191 3GD9 GLC BGC BGC BGC 0.001177 0.4656 18.0645
192 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.03815 0.41454 18.7097
193 5DXI TRE 0.006394 0.40289 18.7097
194 4UWJ MYA 0.01156 0.42326 20
195 4UWJ 7L5 0.01156 0.42326 20
196 5FAG PPI 0.02115 0.40918 20
197 3M3E GAL A2G NPO 0.00000001002 0.69987 21.2903
198 1H8S AIC 0.005774 0.41542 21.2903
199 3E8T UQ8 0.003365 0.47492 23.2258
200 4H2W AMP 0.001637 0.46704 23.2258
201 4H2W 5GP 0.002289 0.45855 23.2258
202 3VV1 GAL FUC 0.00000000008293 0.78227 36.7742
203 1QKQ MAN 0.0000000151 0.70247 44.3662
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