Receptor
PDB id Resolution Class Description Source Keywords
4ZGM 1.8 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF SEMAGLUTIDE PEPTIDE BACKBONE IN COMPLEX GLP-1 RECEPTOR EXTRACELLULAR DOMAIN HOMO SAPIENS GLP-1 RECEPTOR COMPLEX SIGNALING PROTEIN
Ref.: DISCOVERY OF THE ONCE-WEEKLY GLUCAGON-LIKE PEPTIDE-ANALOGUE SEMAGLUTIDE. J.MED.CHEM. V. 58 7370 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
32M A:201;
B:101;
Valid;
Valid;
none;
none;
ic50 = 357 nM
394.543 C20 H42 O7 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZGM 1.8 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF SEMAGLUTIDE PEPTIDE BACKBONE IN COMPLEX GLP-1 RECEPTOR EXTRACELLULAR DOMAIN HOMO SAPIENS GLP-1 RECEPTOR COMPLEX SIGNALING PROTEIN
Ref.: DISCOVERY OF THE ONCE-WEEKLY GLUCAGON-LIKE PEPTIDE-ANALOGUE SEMAGLUTIDE. J.MED.CHEM. V. 58 7370 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 4ZGM ic50 = 357 nM 32M C20 H42 O7 CCCCCCCCOC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 4ZGM ic50 = 357 nM 32M C20 H42 O7 CCCCCCCCOC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 4ZGM ic50 = 357 nM 32M C20 H42 O7 CCCCCCCCOC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 32M; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 C8E 1 1
2 32M 1 1
3 CE9 1 1
4 N8E 1 1
5 CE1 1 1
6 C10 1 1
7 AE4 0.514286 0.962963
8 PE4 0.514286 0.962963
9 PE5 0.514286 0.962963
10 7PE 0.514286 0.962963
11 AE3 0.485714 0.888889
12 2PE 0.483871 0.785714
13 12P 0.483871 0.785714
14 PE3 0.483871 0.785714
15 XPE 0.483871 0.785714
16 1PE 0.483871 0.785714
17 P33 0.483871 0.785714
18 P6G 0.483871 0.785714
19 PE8 0.483871 0.785714
20 PG4 0.483871 0.75
21 PGE 0.451613 0.75
22 TOE 0.432432 0.857143
23 PEU 0.432432 0.892857
24 7PG 0.432432 0.892857
25 1PG 0.432432 0.892857
26 P15 0.432432 0.892857
27 15P 0.432432 0.892857
28 ETE 0.432432 0.857143
29 Y69 0.413043 0.785714
30 1DO 0.4 0.714286
31 F09 0.4 0.714286
32 PL3 0.4 0.714286
33 O8N 0.4 0.714286
34 OC9 0.4 0.714286
35 DE1 0.4 0.714286
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZGM; Ligand: 32M; Similar sites found: 118
This union binding pocket(no: 1) in the query (biounit: 4zgm.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4B7P 9UN 0.01334 0.4581 None
2 1GHE ACO 0.00837 0.43961 None
3 5IF4 6AK 0.02069 0.43452 None
4 5XDT MB3 0.03688 0.41668 None
5 5XDT GDP 0.03174 0.41444 None
6 3AQT RCO 0.01203 0.40929 None
7 5CXI 5TW 0.03581 0.40367 None
8 1YRE COA 0.03693 0.40265 None
9 5N8V KZZ 0.02172 0.40121 None
10 4OGN 2U5 0.03581 0.40111 None
11 1YKD CMP 0.01532 0.41531 0.819672
12 2D5Z L35 0.02907 0.45202 1.63934
13 5TVI O8N 0.009438 0.40658 2.17391
14 2ZCQ B65 0.02302 0.43339 2.45902
15 3E8T UQ8 0.02949 0.4314 2.45902
16 2VL8 CTS 0.01242 0.42176 2.45902
17 2VL8 UDP 0.01334 0.42176 2.45902
18 1XZ3 ICF 0.007501 0.4178 2.45902
19 2WZV FMN 0.008743 0.4518 3.27869
20 2O1V ADP 0.00241 0.45059 3.27869
21 2EV1 OLA 0.02868 0.41554 3.27869
22 2VWA PTY 0.003817 0.41226 3.9604
23 5L2J 6UL 0.03064 0.44178 4.08163
24 5L2J 70E 0.03195 0.44178 4.08163
25 2HW2 RFP 0.01595 0.42836 4.09836
26 5V13 JH3 0.02591 0.41243 4.09836
27 1KUK PCA LYS TRP 0.01958 0.41139 4.09836
28 3CB2 GDP 0.02542 0.40643 4.09836
29 2WCJ M21 0.007234 0.4488 4.91803
30 4KCF AKM 0.01697 0.42769 4.91803
31 5G3N X28 0.0139 0.42448 4.91803
32 4V24 GYR 0.03316 0.41869 4.91803
33 3F8K COA 0.02713 0.41585 4.91803
34 4MIX UD1 0.01477 0.4141 4.91803
35 5KOR GDP 0.02471 0.41315 4.91803
36 5KAU RHQ 0.001654 0.4745 5.7377
37 1NP7 FAD 0.009326 0.45084 5.7377
38 3O01 DXC 0.0002657 0.43239 5.7377
39 3WCA FPS 0.01605 0.43123 5.7377
40 1YUC EPH 0.02074 0.42939 5.7377
41 1ZPD CIT 0.00461 0.42824 5.7377
42 1YOK P6L 0.04458 0.41829 5.7377
43 1YMT DR9 0.04021 0.41166 5.7377
44 1RQJ RIS 0.02339 0.40752 5.7377
45 1CMC SAM 0.04515 0.40353 5.76923
46 1JR8 FAD 0.02175 0.40408 5.98291
47 4IEH 1E9 0.0001137 0.54267 6.55738
48 5V4R MGT 0.0002484 0.48675 6.55738
49 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.002674 0.43768 6.55738
50 3WV1 WHH 0.04454 0.41568 6.55738
51 4QJK COA 0.01644 0.41422 6.55738
52 1W96 S1A 0.01446 0.4136 6.55738
53 3RYC GDP 0.0299 0.41281 6.55738
54 3RYC GTP 0.04177 0.40246 6.55738
55 1BWO LPC 0.007371 0.44008 6.66667
56 3Q8G PEE 0.002378 0.49607 7.37705
57 4OMJ 2TX 0.0119 0.43684 7.37705
58 3G9E RO7 0.007813 0.43178 7.37705
59 3GFZ FMN 0.007678 0.42005 7.37705
60 4JE7 BB2 0.01703 0.41962 7.37705
61 4JD3 COA 0.04453 0.41722 7.37705
62 4JD3 PLM 0.0473 0.41722 7.37705
63 1RX0 2MC 0.0309 0.41507 7.37705
64 2E9L PLM 0.04936 0.40657 7.37705
65 4RW3 TDA 0.02243 0.40335 7.37705
66 2PX6 DH9 0.001439 0.4755 8.19672
67 1XMY ROL 0.002806 0.44885 8.19672
68 3GWT 066 0.01124 0.4443 8.19672
69 3CGD COA 0.04167 0.43854 8.19672
70 3CGD NAD 0.04167 0.43854 8.19672
71 3CGD FAD 0.04167 0.43854 8.19672
72 4XIZ LPP 0.03761 0.40799 8.19672
73 5LJ0 6XX 0.002805 0.47333 9.01639
74 3SCM LGN 0.01717 0.45457 9.01639
75 3G08 FEE 0.01824 0.44727 9.01639
76 1I0B PEL 0.005858 0.4045 9.01639
77 4COL DTP 0.007116 0.43181 9.67742
78 3G4G D71 0.004612 0.45257 9.83607
79 1YQZ FAD 0.0171 0.44844 9.83607
80 3H0A D30 0.01069 0.43895 9.83607
81 2HHP FLC 0.0009569 0.40188 9.83607
82 5B4B LP5 0.005261 0.45771 10.6557
83 3TGE TGE 0.01876 0.44581 10.6557
84 1LN1 DLP 0.01998 0.42373 10.6557
85 4ZBR NPS 0.01907 0.42094 10.6557
86 4ZBR DIF 0.01993 0.42094 10.6557
87 5V3Y 5V8 0.01139 0.41516 10.6557
88 4RC8 STE 0.006167 0.44203 11.4754
89 4NKW PLO 0.02721 0.40295 11.4754
90 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 0.000905 0.50783 12.2951
91 5U98 1KX 0.009336 0.45469 12.2951
92 3G35 F13 0.01982 0.4116 12.2951
93 2A1L PCW 0.001965 0.4782 12.9032
94 4QWT ACD 0.0292 0.40358 12.9032
95 5EY0 GTP 0.00472 0.44103 13.1148
96 4LNU GDP 0.03058 0.40953 13.1148
97 2AMV BIN 0.03039 0.42729 16.129
98 4OKZ 3E9 0.03222 0.40171 16.129
99 3ET1 ET1 0.03419 0.40128 16.129
100 4C9G CXT 0.01351 0.41503 16.3934
101 3L9R L9R 0.017 0.43773 18.0328
102 3L9R L9Q 0.02594 0.41999 18.0328
103 5KD8 TNR 0.0007607 0.48131 19.3548
104 3UR0 SVR 0.01223 0.43289 19.3548
105 3PE2 E1B 0.04922 0.41813 19.3548
106 3NTD COA 0.03672 0.40783 19.3548
107 4U0S ADP 0.02835 0.40223 19.3548
108 2C43 COA 0.003094 0.45137 22.5806
109 3KYO LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.01373 0.42678 22.5806
110 3KRO IPE 0.0159 0.42292 22.5806
111 3KRO DST 0.0159 0.42292 22.5806
112 2DYR TGL 0.006547 0.4602 24.7059
113 2DYR PGV 0.007344 0.45766 24.7059
114 2DYR PEK 0.04014 0.41873 24.7059
115 3ET3 ET1 0.009673 0.43839 25.8065
116 3JRS A8S 0.01179 0.42603 25.8065
117 4TMK T5A 0.03213 0.42249 25.8065
118 2VAT COA 0.01363 0.41965 32.2581
Pocket No.: 2; Query (leader) PDB : 4ZGM; Ligand: 32M; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4zgm.bio1) has 2 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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