Receptor
PDB id Resolution Class Description Source Keywords
3AI0 1.4 Å EC: 3.2.1.21 CRYSTAL STRUCTURE OF BETA-GLUCOSIDASE FROM TERMITE NEOTERMES KOSHUNENSIS IN COMPLEX WITH PARA-NITROPHENYL-BETA-D-GLUCOPY NEOTERMES KOSHUNENSIS CELLULASES GLYCOSYL HYDROLASE MANGANESE ENHANCEMENT HYDRO
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF THREE BETA-GLUCOSIDASES FROM BACTERIUM CLOSTRIDIUM CELLUL FUNGUS TRICHODERMA REESEI AND TERMITE NEOTERMES KOS J.STRUCT.BIOL. V. 173 46 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:2002;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
PNW A:2001;
 Valid;
 none;
 submit data
301.249 C12 H15 N O8 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3AI0 1.4 Å EC: 3.2.1.21 CRYSTAL STRUCTURE OF BETA-GLUCOSIDASE FROM TERMITE NEOTERMES KOSHUNENSIS IN COMPLEX WITH PARA-NITROPHENYL-BETA-D-GLUCOPY NEOTERMES KOSHUNENSIS CELLULASES GLYCOSYL HYDROLASE MANGANESE ENHANCEMENT HYDRO
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF THREE BETA-GLUCOSIDASES FROM BACTERIUM CLOSTRIDIUM CELLUL FUNGUS TRICHODERMA REESEI AND TERMITE NEOTERMES KOS J.STRUCT.BIOL. V. 173 46 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 3AI0 - PNW C12 H15 N O8 c1cc(ccc1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3AI0 - PNW C12 H15 N O8 c1cc(ccc1[....
50% Homology Family (89)
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 6R4K Ki = 51 uM JSK C17 H25 N7 O4 [H]/N=N/NC....
13 1E4I - NFG C12 H13 F N2 O9 c1cc(c(cc1....
14 4EK7 - BGC C6 H12 O6 C([C@@H]1[....
15 3U57 - DH8 C27 H34 N2 O8 C/C=C/1[C@....
16 3U5Y - SCG C17 H24 O10 COC(=O)C1=....
17 5OKK - BGP C6 H13 O9 P C([C@@H]1[....
18 5OKE - BG6 C6 H13 O9 P C([C@@H]1[....
19 5OKR - BG6 C6 H13 O9 P C([C@@H]1[....
20 5OKG - BG6 C6 H13 O9 P C([C@@H]1[....
21 5OKQ - BGP C6 H13 O9 P C([C@@H]1[....
22 5OKS - BG6 C6 H13 O9 P C([C@@H]1[....
23 2ZOX - OLA C18 H34 O2 CCCCCCCCC=....
24 2E9M - OLA C18 H34 O2 CCCCCCCCC=....
25 2E9L - OLA C18 H34 O2 CCCCCCCCC=....
26 3AI0 - PNW C12 H15 N O8 c1cc(ccc1[....
27 4IPN - SGC RTG n/a n/a
28 5N6T - 8P2 C7 H11 N2 O4 C([C@@H]1[....
29 2WBG Ki = 35.2 uM LGS C15 H28 N2 O5 CCCCCCCC/N....
30 2J7H Kd = 65 nM AZF C5 H12 N2 O3 C1[C@H]([C....
31 2J7D Kd = 74 nM GI1 C10 H17 N2 O6 CO[C@@H](c....
32 1W3J Kd = 484 nM OXZ C5 H11 N O4 C1[C@H]([C....
33 2J7C Ki = 10.7 nM IDE C15 H19 N3 O4 c1ccc(cc1)....
34 2J79 Kd = 1.1 uM GTL C6 H12 N2 O5 C([C@@H]1[....
35 2WC3 Ki = 0.83 uM AM3 C15 H28 N2 O5 CCCCCCCC/N....
36 2J75 - NOY C6 H13 N O4 C1[C@@H]([....
37 2VRJ Kd = 0.5 uM NCW C15 H28 N2 O4 S CCCCCCCCNC....
38 2J7F Kd = 445 nM GI3 C9 H13 N2 O6 c1c([nH]c2....
39 2J77 Kd = 12.9 uM NOJ C6 H13 N O4 C1[C@@H]([....
40 5OSS Kd = 28.3 uM AEZ C8 H12 N2 O4 c1[nH]c2c(....
41 1UZ1 Ki = 130 nM IFL C6 H11 N O4 C1[C@@H]([....
42 2CBU Kd = 2.1 uM CTS C8 H15 N O4 C1C[N@]2C[....
43 2J7G Kd = 100 nM GI4 C10 H15 N2 O6 c1c([nH]c2....
44 5N6S - 8P5 C13 H23 N4 O5 C(CCN=[N+]....
45 2WC4 Kd = 5.1 uM AMF C15 H28 N2 O4 S CCCCCCCCN=....
46 2CBV Kd = 3.3 uM CGB C7 H13 N O4 C1C[C@]2([....
47 1OIF Ka = 51450000 M^-1 IFM C6 H13 N O3 C1[C@@H]([....
48 2CES Kd = 56 nM GIM C8 H13 N2 O4 c1c[n+]2c(....
49 2J7E Kd = 48 nM GI2 C11 H17 N2 O6 COC(=O)Cc1....
50 2J78 Kd = 384 nM GOX C6 H12 N2 O5 C([C@@H]1[....
51 1OIM Ka = 210000 M^-1 NOJ C6 H13 N O4 C1[C@@H]([....
52 2CET Kd = 9.6 nM PGI C16 H21 N2 O4 c1ccc(cc1)....
53 2J7B Kd = 240 nM NTZ C6 H10 N4 O4 C([C@@H]1[....
54 4JIE - BMA C6 H12 O6 C([C@@H]1[....
55 3AIV - HBO C9 H9 N O5 COc1ccc2c(....
56 3AIQ - HBO C9 H9 N O5 COc1ccc2c(....
57 3AIR - DNF C6 H4 N2 O5 c1cc(c(cc1....
58 3AIS - HBK BGC n/a n/a
59 3AIW - DNF C6 H4 N2 O5 c1cc(c(cc1....
60 4PTX - BGC C6 H12 O6 C([C@@H]1[....
61 4PTV - SGC BGC n/a n/a
62 3GNP - SOG C14 H28 O5 S CCCCCCCCS[....
63 6RJM - GLC C6 H12 O6 C([C@@H]1[....
64 6RK2 - 6GR C13 H16 O8 c1ccc(c(c1....
65 6RJO - SA0 C13 H18 O7 c1ccc(c(c1....
66 5AYI - BGC C6 H12 O6 C([C@@H]1[....
67 1E56 - BGC HBO n/a n/a
68 1E55 Ki = 76 uM DHR C8 H7 N O2 c1cc(ccc1[....
69 1V08 Ki ~ 1 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
70 1E4N - HBO C9 H9 N O5 COc1ccc2c(....
71 1H49 - HBO BGC n/a n/a
72 5GNX - BGC C6 H12 O6 C([C@@H]1[....
73 5GNY - BGC C6 H12 O6 C([C@@H]1[....
74 5GNZ - BGC C6 H12 O6 C([C@@H]1[....
75 2E40 - LGC C6 H10 O6 C([C@@H]1[....
76 3F5K Ki = 0.024 mM BGC BGC BGC BGC BGC n/a n/a
77 7BZM - GIM C8 H13 N2 O4 c1c[n+]2c(....
78 4QLL Ka = 2400 M^-1 BGC BGC BGC BGC n/a n/a
79 4QLJ - BGC BGC BGC BGC n/a n/a
80 3F5J Ki = 0.052 mM BGC BGC BGC BGC n/a n/a
81 4QLK Ka = 1800 M^-1 BGC BGC BGC BGC n/a n/a
82 3F5L Ki = 0.191 mM BGC BGC n/a n/a
83 3PTQ - NFG C12 H13 F N2 O9 c1cc(c(cc1....
84 4PBG - BGP C6 H13 O9 P C([C@@H]1[....
85 3CMJ - SRT C4 H6 O6 [C@H]([C@H....
86 5YIF - 8VR C9 H14 O8 C[C@]1(OC[....
87 1V03 - BGC CCN IPH n/a n/a
88 2O9T - BGC C6 H12 O6 C([C@@H]1[....
89 2O9R Ki = 21 mM SGC BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PNW; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 GLA NPO 1 1
2 NBZ GLA 1 1
3 PNA 1 1
4 PNW 1 1
5 MBE 1 1
6 147 1 1
7 PNG 1 1
8 KHP 0.895833 0.924528
9 NGB 0.754098 0.962264
10 NPJ 0.725806 0.962264
11 NSQ 0.706897 0.731343
12 RCB 0.703125 0.962264
13 GAA 0.661017 0.980769
14 PNJ 0.644068 0.910714
15 GAT 0.62963 0.716981
16 JFZ 0.614035 0.846154
17 GAL PHB 0.614035 0.634615
18 56N 0.611111 0.647059
19 LEC 0.590909 0.836066
20 6ZC 0.590909 0.836066
21 3XN 0.589041 0.809524
22 XTG 0.577465 0.862069
23 A2G NPO GAL 0.575342 0.809524
24 C3G 0.57377 0.830189
25 3X8 0.566667 0.622642
26 HNW 0.548387 0.611111
27 145 0.53125 0.962264
28 LAM 0.530864 0.910714
29 GLA BEZ 0.507692 0.653846
30 6Y2 0.493671 0.796875
31 LEC NGA 0.493671 0.796875
32 BDP NPO NDG BDP NDG 0.442105 0.796875
33 DCB 0.432099 0.822581
34 BDP NPO GNS BDP 0.431579 0.675676
35 SA0 0.430769 0.622642
36 BDP NPO GNS BDP GNS BDP GNS 0.427083 0.689189
37 6GR 0.426471 0.641509
38 A24 0.425287 0.689189
39 1DM 0.425287 0.68
40 NFG 0.424658 0.836066
41 M2F 0.424658 0.836066
42 7KP 0.410959 0.622642
43 04G GAL 0.407895 0.637931
44 MBF NIN BMA BMA 0.406977 0.822581
45 A32 0.406593 0.689189
46 XYS NPO XYS 0.405405 0.907407
47 AI1 0.4 0.610169
Similar Ligands (3D)
Ligand no: 1; Ligand: PNW; Similar ligands found: 184
No: Ligand Similarity coefficient
1 BO1 0.9498
2 KVN 0.9365
3 GAL NPO 0.9356
4 KVW 0.9337
5 KVQ 0.9304
6 MRE 0.9251
7 73E 0.9223
8 KUQ 0.9212
9 6MY 0.9193
10 40W 0.9191
11 ECZ 0.9186
12 5WW 0.9182
13 338 0.9152
14 5YA 0.9149
15 F1T 0.9143
16 0QX 0.9118
17 CT7 0.9076
18 97K 0.9045
19 INI 0.9042
20 J45 0.9035
21 DL6 0.9029
22 697 0.9026
23 120 0.9019
24 1V0 0.9009
25 122 0.9002
26 B1N 0.8996
27 88X 0.8996
28 B1W 0.8992
29 F0C 0.8980
30 J90 0.8975
31 1UT 0.8972
32 TH1 0.8970
33 TYP 0.8965
34 NU3 0.8964
35 E9L 0.8953
36 BJ4 0.8950
37 TVZ 0.8944
38 SGW 0.8943
39 VT3 0.8940
40 22M 0.8938
41 08C 0.8938
42 2ZI 0.8938
43 M3W 0.8936
44 3TI 0.8934
45 W8L 0.8923
46 YX0 0.8919
47 A63 0.8919
48 MHB 0.8917
49 QC1 0.8917
50 IY5 0.8915
51 121 0.8913
52 2UV 0.8907
53 CDJ 0.8904
54 NAR 0.8894
55 H2W 0.8893
56 KS2 0.8892
57 BXZ 0.8886
58 B7H 0.8881
59 1V8 0.8872
60 801 0.8871
61 135 0.8871
62 MQ1 0.8870
63 6BK 0.8867
64 BGC BGC 0.8862
65 IDD 0.8860
66 JKN 0.8859
67 PV1 0.8859
68 1FL 0.8856
69 U55 0.8852
70 8QE 0.8852
71 BNY 0.8852
72 1UR 0.8852
73 F36 0.8849
74 XYP XYP 0.8849
75 T5J 0.8847
76 8E3 0.8833
77 7FC 0.8828
78 5TU 0.8819
79 9W7 0.8817
80 1UZ 0.8812
81 TVC 0.8801
82 OSY 0.8797
83 FE5 0.8795
84 STL 0.8794
85 NW1 0.8786
86 0HV 0.8786
87 EMU 0.8784
88 NPZ 0.8783
89 5ZM 0.8770
90 O9Z 0.8769
91 NQK 0.8768
92 CWP 0.8754
93 5XM 0.8754
94 C5Q 0.8752
95 31F 0.8751
96 J8D 0.8749
97 G2V 0.8748
98 XYS XYS 0.8747
99 A5W 0.8747
100 ZZ1 GAL 0.8744
101 3G5 0.8742
102 J71 0.8739
103 LOX XYP 0.8734
104 1V1 0.8734
105 JFS 0.8731
106 D64 0.8731
107 GLC GLA 0.8725
108 LU2 0.8723
109 7ZO 0.8721
110 XYP XIM 0.8720
111 3WJ 0.8720
112 27F 0.8712
113 LI4 0.8711
114 XAV 0.8711
115 TMP 0.8711
116 AGI 0.8711
117 IEE 0.8703
118 A73 0.8695
119 NQE 0.8689
120 AEY 0.8686
121 20D 0.8686
122 25K 0.8685
123 3CA 0.8682
124 3F4 0.8680
125 DFL 0.8678
126 8XY 0.8678
127 4L2 0.8676
128 SZ5 0.8675
129 7WD 0.8675
130 GEN 0.8671
131 JZR 0.8668
132 T98 0.8668
133 GLC GLC 0.8665
134 AUY 0.8663
135 GVI 0.8662
136 6WL 0.8656
137 WG8 0.8655
138 B1K 0.8653
139 4JV 0.8648
140 9W8 0.8644
141 06R 0.8643
142 5CX 0.8638
143 25F 0.8634
144 SQM 0.8634
145 P34 0.8631
146 9ME 0.8631
147 E98 0.8631
148 M16 0.8629
149 GJW 0.8627
150 E92 0.8620
151 OUG 0.8619
152 BFS 0.8617
153 LKS 0.8616
154 E2N 0.8615
155 MRI 0.8614
156 KMP 0.8610
157 RNP 0.8607
158 15I 0.8601
159 KTV 0.8600
160 S13 0.8598
161 7NU 0.8597
162 6H2 0.8592
163 LZK 0.8591
164 3WL 0.8590
165 SNP 0.8590
166 LI7 0.8589
167 SIJ 0.8589
168 J84 0.8589
169 AX6 0.8585
170 4K9 0.8581
171 AX1 0.8579
172 BUX 0.8577
173 ZT4 0.8576
174 BMC 0.8576
175 100 0.8573
176 GYZ 0.8571
177 ABL 0.8562
178 M08 0.8562
179 4KN 0.8559
180 JVB 0.8552
181 4ZF 0.8542
182 FO2 0.8534
183 J3B 0.8530
184 XJG 0.8528
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3AI0; Ligand: PNW; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3ai0.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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