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Receptor
PDB id Resolution Class Description Source Keywords
3GNP 1.8 Å EC: 3.2.1.21 CRYSTAL STRUCTURE OF A RICE OS3BGLU6 BETA-GLUCOSIDASE WITH O D-THIO-GLUCOSIDE ORYZA SATIVA SUBSP. JAPONICA BETA-ALPHA BARREL GLYCOSIDASE HYDROLASE
Ref.: STRUCTURAL AND ENZYMATIC CHARACTERIZATION OF OS3BGL RICE {BETA}-GLUCOSIDASE HYDROLYZING HYDROPHOBIC GLY AND (1->3)- AND (1->2)-LINKED DISACCHARIDES. PLANT PHYSIOL. 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1002;
A:1003;
A:1004;
A:1005;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SOG A:1001;
Valid;
none;
submit data
308.434 C14 H28 O5 S CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3GNP 1.8 Å EC: 3.2.1.21 CRYSTAL STRUCTURE OF A RICE OS3BGLU6 BETA-GLUCOSIDASE WITH O D-THIO-GLUCOSIDE ORYZA SATIVA SUBSP. JAPONICA BETA-ALPHA BARREL GLYCOSIDASE HYDROLASE
Ref.: STRUCTURAL AND ENZYMATIC CHARACTERIZATION OF OS3BGL RICE {BETA}-GLUCOSIDASE HYDROLYZING HYDROPHOBIC GLY AND (1->3)- AND (1->2)-LINKED DISACCHARIDES. PLANT PHYSIOL. 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 3GNP - SOG C14 H28 O5 S CCCCCCCCS[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3GNP - SOG C14 H28 O5 S CCCCCCCCS[....
50% Homology Family (84)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1W9D ic50 = 0.58 mM SEH C10 H13 N O4 S2 CCS/C(=NOS....
2 1W9B ic50 = 0.99 mM CGT C15 H21 N O8 S2 c1ccc(cc1)....
3 1E6Q Ki = 0.7 mM NTZ C6 H10 N4 O4 C([C@@H]1[....
4 1E70 - G2F C6 H11 F O5 C([C@@H]1[....
5 1E71 - ASC C6 H8 O6 C([C@@H]([....
6 2WXD ic50 = 3.3 uM E18 C12 H18 N2 O4 S2 CN(C)CCS/C....
7 1E72 Ki = 0.6 mM GOX C6 H12 N2 O5 C([C@@H]1[....
8 1E6X - LGC C6 H10 O6 C([C@@H]1[....
9 1E73 - ASC C6 H8 O6 C([C@@H]([....
10 1E6S Ki = 0.6 mM GOX C6 H12 N2 O5 C([C@@H]1[....
11 1BGG - GCO C6 H12 O7 C([C@H]([C....
12 1E4I - NFG C12 H13 F N2 O9 c1cc(c(cc1....
13 4EK7 - BGC C6 H12 O6 C([C@@H]1[....
14 3U57 - DH8 C27 H34 N2 O8 C/C=C/1[C@....
15 3U5Y - SCG C17 H24 O10 COC(=O)C1=....
16 5OKK - BGP C6 H13 O9 P C([C@@H]1[....
17 5OKE - BG6 C6 H13 O9 P C([C@@H]1[....
18 5OKR - BG6 C6 H13 O9 P C([C@@H]1[....
19 5OKG - BG6 C6 H13 O9 P C([C@@H]1[....
20 5OKQ - BGP C6 H13 O9 P C([C@@H]1[....
21 5OKS - BG6 C6 H13 O9 P C([C@@H]1[....
22 2ZOX - OLA C18 H34 O2 CCCCCCCCC=....
23 2E9M - OLA C18 H34 O2 CCCCCCCCC=....
24 2E9L - OLA C18 H34 O2 CCCCCCCCC=....
25 3AI0 - PNW C12 H15 N O8 c1cc(ccc1[....
26 4IPN - 1FT C12 H23 O13 P S C([C@@H]1[....
27 5N6T - 8P2 C7 H11 N2 O4 C([C@@H]1[....
28 2WBG Ki = 35.2 uM LGS C15 H28 N2 O5 CCCCCCCC/N....
29 2J7H Ki = 53 nM AZF C5 H12 N2 O3 C1[C@H]([C....
30 2J7D Ki = 160 nM GI1 C10 H17 N2 O6 CO[C@@H](c....
31 1W3J Kd = 484 nM OXZ C5 H11 N O4 C1[C@H]([C....
32 2J7C Ki = 10.7 nM IDE C15 H19 N3 O4 c1ccc(cc1)....
33 2J79 Ki = 640 nM GTL C6 H12 N2 O5 C([C@@H]1[....
34 2WC3 Ki = 0.83 uM AM3 C15 H28 N2 O5 CCCCCCCC/N....
35 2J75 - NOY C6 H13 N O4 C1[C@@H]([....
36 2VRJ Ki = 0.28 uM NCW C15 H28 N2 O4 S CCCCCCCCNC....
37 2J7F Ki = 361 nM GI3 C9 H13 N2 O6 c1c([nH]c2....
38 2J77 Ki = 4 uM NOJ C6 H13 N O4 C1[C@@H]([....
39 5OSS Ki = 58 uM AEZ C8 H12 N2 O4 c1[nH]c2c(....
40 1UZ1 Ki = 130 nM IFL C6 H11 N O4 C1[C@@H]([....
41 2CBU Kd = 2.1 uM CTS C8 H15 N O4 C1C[N@]2C[....
42 2J7G Ki = 136 nM GI4 C10 H15 N2 O6 c1c([nH]c2....
43 5N6S - 8P5 C13 H23 N4 O5 C(CCN=[N+]....
44 2WC4 Ki = 9.1 uM AMF C15 H28 N2 O4 S CCCCCCCCN=....
45 2CBV Kd = 3.3 uM CGB C7 H13 N O4 C1C[C@]2([....
46 1OIF Kd = 0.019 uM IFM C6 H13 N O3 C1[C@@H]([....
47 2CES Ki = 138 nM GIM C8 H13 N2 O4 c1c[n+]2c(....
48 2J7E Ki = 114 nM GI2 C11 H17 N2 O6 COC(=O)Cc1....
49 2J78 Kd = 384 nM GOX C6 H12 N2 O5 C([C@@H]1[....
50 1OIM Kd = 4.762 uM NOJ C6 H13 N O4 C1[C@@H]([....
51 2CET Ki = 7.5 nM PGI C16 H21 N2 O4 c1ccc(cc1)....
52 2J7B Ki = 174 nM NTZ C6 H10 N4 O4 C([C@@H]1[....
53 4JIE - BMA C6 H12 O6 C([C@@H]1[....
54 3AIV - HBO C9 H9 N O5 COc1ccc2c(....
55 3AIQ - HBO C9 H9 N O5 COc1ccc2c(....
56 3AIR - DNF C6 H4 N2 O5 c1cc(c(cc1....
57 3AIS - HBK BGC n/a n/a
58 3AIW - DNF C6 H4 N2 O5 c1cc(c(cc1....
59 4PTX - BGC C6 H12 O6 C([C@@H]1[....
60 4PTV - TCB C12 H22 O10 S C([C@@H]1[....
61 3GNP - SOG C14 H28 O5 S CCCCCCCCS[....
62 5AYI - BGC C6 H12 O6 C([C@@H]1[....
63 1E56 - GLC HBO n/a n/a
64 1E55 Ki = 76 uM DHR C8 H7 N O2 c1cc(ccc1[....
65 1V08 Ki ~ 1 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
66 1E4N - HBO C9 H9 N O5 COc1ccc2c(....
67 1H49 - HBO BGC n/a n/a
68 5GNX - BGC C6 H12 O6 C([C@@H]1[....
69 5GNY - BGC C6 H12 O6 C([C@@H]1[....
70 5GNZ - BGC C6 H12 O6 C([C@@H]1[....
71 2E40 - LGC C6 H10 O6 C([C@@H]1[....
72 3F5K Ki = 0.024 mM CE5 C30 H52 O26 C([C@@H]1[....
73 4QLL Ka = 2400 M^-1 CTT C24 H42 O21 C([C@@H]1[....
74 4QLJ - CTT C24 H42 O21 C([C@@H]1[....
75 3F5J Ki = 0.052 mM CTT C24 H42 O21 C([C@@H]1[....
76 4QLK Ka = 1800 M^-1 CTT C24 H42 O21 C([C@@H]1[....
77 3F5L Ki = 0.191 mM LB2 C12 H22 O11 C([C@@H]1[....
78 3PTQ - NFG C12 H13 F N2 O9 c1cc(c(cc1....
79 4PBG - BGP C6 H13 O9 P C([C@@H]1[....
80 3CMJ - SRT C4 H6 O6 [C@H]([C@H....
81 5YIF - 8VR C9 H14 O8 C[C@]1(OC[....
82 1V03 - BGC CCN IPH n/a n/a
83 2O9T - BGC C6 H12 O6 C([C@@H]1[....
84 2O9R Ki = 21 mM TCB C12 H22 O10 S C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SOG; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 SOG 1 1
2 HTG 0.977273 1
3 10M 0.634921 0.911111
4 PTQ 0.47541 0.744186
5 MSX MAN 0.457627 0.75
6 BOG 0.45 0.883721
7 HSJ 0.45 0.883721
8 BNG 0.45 0.883721
9 B7G 0.433333 0.883721
10 KGM 0.433333 0.883721
11 AFO 0.423729 0.8
12 JZR 0.416667 0.860465
13 GLC HEX 0.416667 0.860465
14 BHG 0.416667 0.860465
15 IPT 0.415094 0.72093
16 1LL 0.411765 0.744186
17 TDG 0.411765 0.744186
18 YDR 0.409836 0.727273
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3GNP; Ligand: SOG; Similar sites found with APoc: 80
This union binding pocket(no: 1) in the query (biounit: 3gnp.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2VRQ XYP XYP AHR 1.02459
2 5OA6 9PT 1.22951
3 4CD6 IFM BMA 1.5625
4 2Y24 XYP XYP GCV XYP 1.82768
5 3OGV PTQ 1.84426
6 5L77 GUX 1.84426
7 6D6W GCU 2.04918
8 5MGD GLC GAL GAL 2.04918
9 4UFH GIF 2.04918
10 3AYS CT3 2.12766
11 4CD5 BMA MVL 2.14797
12 4YZT BGC BGC BGC BGC 2.2541
13 4M82 NGB 2.25564
14 1XC6 GAL 2.26571
15 1ECE BGC BGC BGC BGC 2.51397
16 5D9O BGC BGC BGC BGC 2.54958
17 4YHG CT3 2.57069
18 3U1T MLI 2.589
19 1ZB6 GST 2.60586
20 3GFZ C2E 2.66344
21 1PX8 XYP 2.66393
22 1UZ4 IFL 2.72727
23 4BQ4 AAL GAL AAL GAL 2.86885
24 1X8D RNS 2.88462
25 5Y72 DST 2.98507
26 3AXX CBI 3.05677
27 3LPF Z77 3.07377
28 4D1J DGJ 3.07377
29 4LYQ MAN BMA BMA 3.07377
30 5YJS SAL 3.07692
31 4W8B GLC BGC BGC XYS BGC XYS XYS GAL 3.10881
32 2NSX IFM 3.27869
33 3N3T C2E 3.40136
34 3II1 BGC 3.48361
35 2X05 X05 3.68852
36 5DG2 GAL GLC 3.7037
37 2VOT NHV 3.89344
38 5L2R MLA 3.89344
39 5NGL NOJ BGC 3.89344
40 3LVW GSH 3.89344
41 3NX2 FER 4.16667
42 5W4W 9WG 4.22961
43 5I79 CTT 4.27632
44 3UG4 AHR 4.30328
45 3ZQ9 NOY BGC 4.5082
46 6D50 GCB 4.5082
47 2OYL IDC 4.71311
48 2JEQ GAL BGC BGC BGC XYS BGC XYS 4.81013
49 4CU7 GIF 5.12295
50 1QFT HSM 5.14286
51 1Y0G 8PP 5.2356
52 5Z4T BMA BMA 5.50162
53 5BXA MAN 5.76923
54 4MPO AMP 5.88235
55 4MNS 2AX 6.28931
56 1ELI PYC 7.19794
57 1CEN BGC BGC 7.28863
58 1KWK GAL 7.37705
59 5MKG C2E 7.48031
60 4P8K 38C 7.70833
61 4P8K FAD 7.70833
62 3ZMR GLO BGC BGC XYS BGC XYS XYS 8.21053
63 5BVE 4VG 8.58726
64 1ERB ETR 8.74317
65 1W6O LAT 8.95522
66 1GZW GAL BGC 8.95522
67 3HV8 C2E 8.95522
68 5A6M XYP XYP XYS 9.04645
69 5A6M XYP XYP 9.04645
70 3VV1 GAL FUC 9.375
71 6GNO XDI 10.3704
72 5K21 6QF 10.6383
73 4U5I BXP 10.9181
74 5H4R CTT 11.8687
75 1KJ1 MAN 11.9266
76 3RJY GLC 13.125
77 3DJF BC3 15.331
78 6GL0 GLC BGC BGC 15.4079
79 4WTR BGC BGC 18.4564
80 2CER PGI 43.1493
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