Receptor
PDB id Resolution Class Description Source Keywords
7C66 2.3 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF BETA-GLYCOSIDES-BINDING PROTEIN OF ABC TRANSPORTER IN A CLOSED STATE BOUND TO CELLOBIOSE THERMUS THERMOPHILUS (STRAIN HB8 / ATCDSM 579) CONFORMATIONAL DYNAMICS SUBSTRATE-BINDING PROTEIN INDUCED-MECHANISM TWO-STEP LIGAND BINDING VENUS FLY-TRAP MECHANISBINDING PROTEIN
Ref.: CONFORMATIONAL TRAPPING OF A BETA-GLUCOSIDES-BINDIN UNVEILS THE SELECTIVE TWO-STEP LIGAND-BINDING MECHA ABC IMPORTERS. J.MOL.BIOL. V. 432 5711 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL B:501;
A:502;
A:501;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
35.453 Cl [Cl-]
EDO B:504;
A:504;
B:503;
B:505;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
SO3 A:503;
 Invalid;
 none;
 submit data
80.063 O3 S [O-]S...
GLC BGC C:1;
D:1;
 Valid;
Valid;
 none;
none;
 Kd = 0.13 uM
n/a n/a
SO2 B:502;
 Invalid;
 none;
 submit data
64.064 O2 S O=S=O
PEG A:505;
 Invalid;
 none;
 submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
7C68 2.05 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF BETA-GLYCOSIDES-BINDING PROTEIN OF ABC TRANSPORTER IN A CLOSED STATE BOUND TO CELLOTETRAOSE THERMUS THERMOPHILUS (STRAIN HB8 / ATCDSM 579) CONFORMATIONAL DYNAMICS SUBSTRATE-BINDING PROTEIN INDUCED-MECHANISM TWO-STEP LIGAND BINDING VENUS FLY-TRAP MECHANISBINDING PROTEIN
Ref.: CONFORMATIONAL TRAPPING OF A BETA-GLUCOSIDES-BINDIN UNVEILS THE SELECTIVE TWO-STEP LIGAND-BINDING MECHA ABC IMPORTERS. J.MOL.BIOL. V. 432 5711 2020
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 7C6T Kd = 39.3 uM BGC BGC BGC n/a n/a
2 7C6M Kd = 26.9 uM BGC BGC BGC BGC n/a n/a
3 7C6L - GLC SHD Z6H n/a n/a
4 7C66 Kd = 0.13 uM GLC BGC n/a n/a
5 7C6R - BGC BGC BGC BGC BGC n/a n/a
6 7C6K Kd = 28.7 uM BGC BGC BGC n/a n/a
7 7C70 Kd = 16313.2 uM BGC BGC n/a n/a
8 7C6J - GLC BGC n/a n/a
9 7C6G Kd = 4385 uM BGC BGC n/a n/a
10 7C68 Kd = 0.13 uM BGC BGC BGC BGC n/a n/a
11 7C69 Kd = 5.4 uM BGC BGC n/a n/a
12 7C6N - FJO C3 H8 O4 C(CO)C(O)(....
13 7C6I Kd = 334 uM BGC BGC n/a n/a
14 7C6H Kd = 450 uM BGC BGC n/a n/a
15 7C67 Kd = 0.24 uM GLC BGC BGC n/a n/a
16 7C6W Kd = 51.8 uM BGC BGC BGC BGC n/a n/a
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 7C6T Kd = 39.3 uM BGC BGC BGC n/a n/a
2 7C6M Kd = 26.9 uM BGC BGC BGC BGC n/a n/a
3 7C6L - GLC SHD Z6H n/a n/a
4 7C66 Kd = 0.13 uM GLC BGC n/a n/a
5 7C6R - BGC BGC BGC BGC BGC n/a n/a
6 7C6K Kd = 28.7 uM BGC BGC BGC n/a n/a
7 7C70 Kd = 16313.2 uM BGC BGC n/a n/a
8 7C6J - GLC BGC n/a n/a
9 7C6G Kd = 4385 uM BGC BGC n/a n/a
10 7C68 Kd = 0.13 uM BGC BGC BGC BGC n/a n/a
11 7C69 Kd = 5.4 uM BGC BGC n/a n/a
12 7C6N - FJO C3 H8 O4 C(CO)C(O)(....
13 7C6I Kd = 334 uM BGC BGC n/a n/a
14 7C6H Kd = 450 uM BGC BGC n/a n/a
15 7C67 Kd = 0.24 uM GLC BGC BGC n/a n/a
16 7C6W Kd = 51.8 uM BGC BGC BGC BGC n/a n/a
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 families.
1 7C6T Kd = 39.3 uM BGC BGC BGC n/a n/a
2 7C6M Kd = 26.9 uM BGC BGC BGC BGC n/a n/a
3 7C6L - GLC SHD Z6H n/a n/a
4 7C66 Kd = 0.13 uM GLC BGC n/a n/a
5 7C6R - BGC BGC BGC BGC BGC n/a n/a
6 7C6K Kd = 28.7 uM BGC BGC BGC n/a n/a
7 7C70 Kd = 16313.2 uM BGC BGC n/a n/a
8 7C6J - GLC BGC n/a n/a
9 7C6G Kd = 4385 uM BGC BGC n/a n/a
10 7C68 Kd = 0.13 uM BGC BGC BGC BGC n/a n/a
11 7C69 Kd = 5.4 uM BGC BGC n/a n/a
12 7C6N - FJO C3 H8 O4 C(CO)C(O)(....
13 7C6I Kd = 334 uM BGC BGC n/a n/a
14 7C6H Kd = 450 uM BGC BGC n/a n/a
15 7C67 Kd = 0.24 uM GLC BGC BGC n/a n/a
16 7C6W Kd = 51.8 uM BGC BGC BGC BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLC BGC; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: GLC BGC; Similar ligands found: 156
No: Ligand Similarity coefficient
1 GLC BGC 1.0000
2 GLC GLC 0.9998
3 BGC BGC 0.9986
4 BGC GLC 0.9911
5 PA1 GCS 0.9868
6 SHG BGC 0.9861
7 ABL 0.9815
8 NOJ GLC 0.9792
9 NOY BGC 0.9717
10 GLC GAL 0.9708
11 GCS GCS 0.9690
12 GLF B8D 0.9632
13 BGC GLA 0.9606
14 BGC GAL 0.9596
15 BMA BGC 0.9584
16 BGC Z9D 0.9568
17 GLC GLA 0.9522
18 BGC OXZ 0.9520
19 SGC BGC 0.9514
20 TW7 GLC 0.9510
21 9MR 0.9504
22 IFM BGC 0.9445
23 GCU BGC 0.9440
24 BMA BMA 0.9437
25 NOJ BGC 0.9391
26 IFM BMA 0.9375
27 IDC 0.9364
28 BMA GAL 0.9356
29 MGL GAL 0.9356
30 BMA GLA 0.9348
31 ISX 0.9333
32 BMA MAN 0.9300
33 RR7 GLC 0.9279
34 IFM MAN 0.9235
35 LAM 0.9219
36 NGT GAL 0.9214
37 GAL NGT 0.9214
38 MAN BMA 0.9187
39 FRU GLC 0.9174
40 RZM 0.9169
41 U2A BGC 0.9156
42 BDF GLC 0.9145
43 FRU GAL 0.9142
44 DMJ MAN 0.9116
45 GLA GAL 0.9096
46 BEM BEM 0.9079
47 GAL BGC 0.9075
48 BEM LGU 0.9067
49 GAL NOK 0.9064
50 NOK GAL 0.9064
51 GLC IFM 0.9051
52 MA1 GLC 0.9048
53 GLC 7LQ 0.9047
54 MYG 0.9042
55 GDQ GLC 0.9035
56 MAV BEM 0.9007
57 D2M 0.9003
58 XMM 0.9003
59 GLO BGC 0.8972
60 DGO Z61 0.8961
61 DGO MAN 0.8948
62 PNJ 0.8942
63 MMA MAN 0.8942
64 7K2 0.8934
65 MVL BMA 0.8926
66 GLC DMJ 0.8920
67 VDM 0.8915
68 GS1 GS1 0.8911
69 XYP GCU 0.8910
70 XYP XYP 0.8904
71 145 0.8894
72 C3G 0.8892
73 7D1 MAN 0.8883
74 NDG GAL 0.8879
75 BQZ 0.8866
76 MMA XYP 0.8866
77 MAN GLC 0.8860
78 FUC GAL 0.8856
79 NAG GAL 0.8850
80 XYS XYP 0.8847
81 MAN IFM 0.8842
82 AFX 0.8825
83 NAB 0.8823
84 VXM 0.8810
85 6GR 0.8808
86 DS8 0.8806
87 K3Q 7CV 0.8805
88 BMA MVL 0.8798
89 64I 0.8796
90 IW1 0.8791
91 PNA 0.8788
92 MXA 0.8783
93 EZB 0.8770
94 MA3 MA2 0.8767
95 7WD 0.8758
96 Z15 0.8757
97 DMB 0.8747
98 TOP 0.8742
99 Y3J 0.8739
100 XYP XDN 0.8736
101 581 0.8731
102 GAL FUC 0.8723
103 LG7 0.8723
104 XIL 0.8720
105 GAL GAL 0.8718
106 GAL PHB 0.8717
107 XDN XYP 0.8715
108 XYS XYS 0.8701
109 HO4 0.8697
110 XDL XYP 0.8692
111 4WS GAL 0.8688
112 38E 0.8680
113 ZT2 0.8679
114 ADN 0.8672
115 1FL 0.8670
116 ZJB 0.8667
117 MG7 0.8661
118 YIO GAL 0.8660
119 INI 0.8655
120 VXP 0.8653
121 XYP XYS 0.8652
122 LM7 0.8650
123 FHI 0.8645
124 Z4Y MAN 0.8644
125 5N5 0.8639
126 683 0.8637
127 XYP XIM 0.8637
128 636 0.8634
129 GLA BEZ 0.8633
130 MHB 0.8630
131 5FD 0.8626
132 T5J 0.8619
133 QRP 0.8616
134 5CD 0.8612
135 QUE 0.8607
136 TYP 0.8607
137 LVY 0.8602
138 147 0.8601
139 GWD 0.8589
140 6WL 0.8586
141 CC6 0.8583
142 4GU 0.8579
143 2QU 0.8578
144 KTM 0.8577
145 6J3 0.8575
146 RPP 0.8575
147 UX0 0.8572
148 041 0.8571
149 2QV 0.8564
150 36K 0.8558
151 17C 0.8556
152 5P7 0.8550
153 8WB 0.8548
154 NBZ GLA 0.8548
155 5ID 0.8545
156 TTZ 0.8542
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 7C68; Ligand: BGC BGC BGC BGC; 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: 7c68.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 7C68; Ligand: BGC BGC BGC BGC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 7c68.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback