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Receptor
PDB id Resolution Class Description Source Keywords
3CMJ 1.6 Å EC: 3.2.1.21 CRYSTAL STRUCTURE OF ENGINEERED BETA-GLUCOSIDASE FROM SOIL METAGENOME UNCULTURED BACTERIUM BGL HYDROLASE
Ref.: CRYSTAL STRUCTURE OF ENGINEERED BETA-GLUCOSIDASE FROM A SOIL METAGENOME. PROTEINS V. 73 788 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:1;
A:10;
A:11;
A:12;
A:13;
A:14;
A:15;
A:16;
A:17;
A:2;
A:3;
A:4;
A:483;
A:484;
A:485;
A:486;
A:487;
A:5;
A:6;
A:7;
A:8;
A:9;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
SRT A:488;
Valid;
none;
submit data
150.087 C4 H6 O6 [C@H]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CMJ 1.6 Å EC: 3.2.1.21 CRYSTAL STRUCTURE OF ENGINEERED BETA-GLUCOSIDASE FROM SOIL METAGENOME UNCULTURED BACTERIUM BGL HYDROLASE
Ref.: CRYSTAL STRUCTURE OF ENGINEERED BETA-GLUCOSIDASE FROM A SOIL METAGENOME. PROTEINS V. 73 788 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 3CMJ - SRT C4 H6 O6 [C@H]([C@H....
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 3CMJ - SRT C4 H6 O6 [C@H]([C@H....
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: SRT; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 TAR 1 1
2 TLA 1 1
3 SRT 1 1
4 RAT 0.588235 1
5 LGT 0.588235 1
6 GAE 0.588235 1
7 LAC 0.5 0.611111
8 2OP 0.5 0.611111
9 IPM 0.47619 0.8
10 LFC 0.434783 0.777778
11 ICT 0.416667 0.727273
12 DXX 0.411765 0.777778
13 MAK 0.4 0.941176
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3CMJ; Ligand: SRT; Similar sites found with APoc: 149
This union binding pocket(no: 1) in the query (biounit: 3cmj.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 5T67 JHZ 0.961538
2 4IX4 ADP 1.42857
3 1RM0 NAI 1.72043
4 1RM0 D6P 1.72043
5 2VOT NHV 1.93548
6 5MW8 ATP 1.93548
7 2VE3 REA 2.02703
8 3OJI PYV 2.1164
9 6D50 GCB 2.15054
10 5WKC TP9 2.15054
11 5OA6 9PT 2.15054
12 2VJ8 HA2 2.15054
13 2VRQ XYP XYP AHR 2.15054
14 4E8C GAL 2.15054
15 2ZRU FMN 2.17391
16 3P7N FMN 2.32558
17 3ZXR P3S 2.36559
18 3ZXR IQ1 2.36559
19 2NSX IFM 2.36559
20 3KPB SAM 2.45902
21 2JEQ GAL BGC BGC BGC XYS BGC XYS 2.53165
22 6D6W GCU 2.58065
23 4D1J DGJ 2.58065
24 6C2Z P1T 2.66667
25 3EBL GA4 2.73973
26 4M82 NGB 2.75689
27 3OGV PTQ 2.7957
28 2BVD ISX 2.82686
29 1OJJ GLC GAL 2.98507
30 1OJK GLC BGC 2.98507
31 4LIX AG8 3.01075
32 4CD6 IFM BMA 3.125
33 2Y24 XYP XYP GCV XYP 3.13316
34 3AYS CT3 3.19149
35 3II1 BGC 3.22581
36 2WKQ FMN 3.31325
37 6CUZ FEV 3.35052
38 3D72 FAD 3.3557
39 3LPF Z77 3.44086
40 1ECE BGC BGC BGC BGC 3.63128
41 4XUC 43G 3.66972
42 4XUC SAM 3.66972
43 3VV1 GAL FUC 3.75
44 1UZ4 IFL 3.86364
45 3ZQ9 NOY BGC 3.87097
46 4UFH GIF 3.87097
47 2ADD SUC 3.87097
48 5NGL NOJ BGC 3.87097
49 1ZLQ EDT 3.87097
50 5Z4T BMA BMA 3.8835
51 6GAS FAD 3.92749
52 5I79 CTT 3.94737
53 1QFT HSM 4
54 1H2T GDP 7MG 4.08602
55 1KWK GAL 4.08602
56 4BQ4 AAL GAL AAL GAL 4.30108
57 3WUD GLC GAL 4.41176
58 5MGD GLC GAL GAL 4.51613
59 1XC6 GAL 4.51613
60 5D2R 56W 4.55581
61 3HLF SIM 4.62963
62 1OC7 MA3 4.67033
63 3UG4 AHR 4.73118
64 5L77 GUX 4.73118
65 1WDA BAG 4.73118
66 5FI3 NAP 4.7619
67 3ZMR GLO BGC BGC XYS BGC XYS XYS 4.94624
68 4QYS PLP SEP 4.94624
69 2E0P CTT 5.16129
70 4U5I BXP 5.21092
71 1W6P NDG GAL 5.22388
72 1W6O LAT 5.22388
73 1W6M GAL 5.22388
74 1GZW GAL BGC 5.22388
75 3OYW TDG 5.22388
76 2X05 X05 5.37634
77 5AYE BMA BMA 5.67164
78 5JO1 6LM 5.67164
79 4F5Z BEZ 5.68562
80 4OCV ANP 5.80475
81 5SVV FMN 5.83942
82 3E2M E2M 5.94595
83 1PX8 XYP 6.02151
84 5UY8 8UM 6.02151
85 5UY8 AMZ 6.02151
86 2PR5 FMN 6.06061
87 1DQN IMU 6.08696
88 2WKW W22 6.09756
89 5D9O BGC BGC BGC BGC 6.23229
90 4N70 2HX 6.40244
91 4OTH DRN 6.45161
92 4UOZ GLA 6.45161
93 3TTY GLA 6.45161
94 3PIJ FRU 6.66667
95 3B99 U51 6.66667
96 1I7L ATP 6.79612
97 4WUJ FMN 6.80272
98 3B00 16A 6.98529
99 4WTR BGC BGC 7.04698
100 4YHG CT3 7.19794
101 2YAB AMP 7.20222
102 3WUC GLC GAL 7.29927
103 4UCF GLA 7.31183
104 2V0U FMN 7.53425
105 1H8S AIC 7.53968
106 5DJT FMN 7.58621
107 5LJ0 6XX 7.69231
108 1CEN BGC BGC 7.87172
109 4CD5 BMA MVL 7.8759
110 1OQC FAD 8
111 3WV6 GAL BGC 8.44595
112 2YMZ LAT 8.46154
113 2UZ2 BTN 8.46154
114 1XSE NDP 8.47458
115 3A8T ATP 8.55457
116 5Y72 DST 8.65672
117 2CJF RP4 8.9172
118 1A78 TDG 8.95522
119 3RJY GLC 9.375
120 3O55 FAD 9.6
121 1Y9G FRU 9.65251
122 4LA7 A1O 9.84456
123 5A95 BGC BGC BGC 9.86301
124 5JNN 6LM 10
125 3AY6 BGC 10.0372
126 5TBM 79A 10.4348
127 3NMV PYV 10.6742
128 3NV3 GAL NAG MAN 10.8696
129 4ZRN NAD 10.8974
130 2OYL IDC 11.0187
131 4CU7 GIF 11.1828
132 1OGX EQU 11.4504
133 5DJU FMN 11.4754
134 5EFW FMN 11.6667
135 6GL0 GLC BGC BGC 12.0846
136 5FH7 5XL 12.0968
137 4YZT BGC BGC BGC BGC 12.6882
138 4BCS BTN 12.8
139 1QZR ANP 12.9032
140 5H4R CTT 13.1313
141 3JRS A8S 13.4615
142 4Y24 TD2 13.6364
143 3KDJ A8S 13.8614
144 4W8B GLC BGC BGC XYS BGC XYS XYS GAL 13.9896
145 3AXX CBI 14.4105
146 5H9Q TD2 16.7742
147 2QUN FUD 19.3103
148 3VPB ADP 28.5714
149 2CER PGI 46.8817
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