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Receptor
PDB id Resolution Class Description Source Keywords
3BXF 1.7 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF EFFECTOR BINDING DOMAIN OF CENTRAL GLYC GENE REGULATOR (CGGR) FROM BACILLUS SUBTILIS IN COMPLEX WITF RUCTOSE-1,6-BISPHOSPHATE BACILLUS SUBTILIS EFFECTOR BINDING DOMAIN CATABOLIC REPRESSOR TRANSCRIPTIONAREGULATOR DEOR FAMILY DNA-BINDING TRANSCRIPTION REGULATIREGULATION
Ref.: CRYSTAL STRUCTURES OF THE EFFECTOR-BINDING DOMAIN O REPRESSOR CENTRAL GLYCOLYTIC GENE REGULATOR FROM BA SUBTILIS REVEAL LIGAND-INDUCED STRUCTURAL CHANGES U BINDING OF SEVERAL GLYCOLYTIC INTERMEDIATES. MOL.MICROBIOL. V. 69 895 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
13P B:401;
Valid;
none;
Kd = 3.34 uM
170.058 C3 H7 O6 P C(C(=...
CL B:501;
B:502;
B:503;
B:504;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
FBP A:401;
Valid;
none;
Kd = 2.87 uM
340.116 C6 H14 O12 P2 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3BXF 1.7 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF EFFECTOR BINDING DOMAIN OF CENTRAL GLYC GENE REGULATOR (CGGR) FROM BACILLUS SUBTILIS IN COMPLEX WITF RUCTOSE-1,6-BISPHOSPHATE BACILLUS SUBTILIS EFFECTOR BINDING DOMAIN CATABOLIC REPRESSOR TRANSCRIPTIONAREGULATOR DEOR FAMILY DNA-BINDING TRANSCRIPTION REGULATIREGULATION
Ref.: CRYSTAL STRUCTURES OF THE EFFECTOR-BINDING DOMAIN O REPRESSOR CENTRAL GLYCOLYTIC GENE REGULATOR FROM BA SUBTILIS REVEAL LIGAND-INDUCED STRUCTURAL CHANGES U BINDING OF SEVERAL GLYCOLYTIC INTERMEDIATES. MOL.MICROBIOL. V. 69 895 2008
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 3BXG Kd = 10.98 uM BG6 C6 H13 O9 P C([C@@H]1[....
2 3BXF Kd = 3.34 uM 13P C3 H7 O6 P C(C(=O)COP....
3 3BXH Kd = 94.34 uM F6P C6 H13 O9 P C([C@@H]1[....
4 3BXE Kd = 3.34 uM 13P C3 H7 O6 P C(C(=O)COP....
5 2OKG Kd = 63.29 uM G3H C3 H7 O6 P C([C@H](C=....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 3BXG Kd = 10.98 uM BG6 C6 H13 O9 P C([C@@H]1[....
2 3BXF Kd = 3.34 uM 13P C3 H7 O6 P C(C(=O)COP....
3 3BXH Kd = 94.34 uM F6P C6 H13 O9 P C([C@@H]1[....
4 3BXE Kd = 3.34 uM 13P C3 H7 O6 P C(C(=O)COP....
5 2OKG Kd = 63.29 uM G3H C3 H7 O6 P C([C@H](C=....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 3BXG Kd = 10.98 uM BG6 C6 H13 O9 P C([C@@H]1[....
2 3BXF Kd = 3.34 uM 13P C3 H7 O6 P C(C(=O)COP....
3 3BXH Kd = 94.34 uM F6P C6 H13 O9 P C([C@@H]1[....
4 3BXE Kd = 3.34 uM 13P C3 H7 O6 P C(C(=O)COP....
5 2OKG Kd = 63.29 uM G3H C3 H7 O6 P C([C@H](C=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 13P; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 13P 1 1
2 PGA 0.5 0.818182
3 HPV 0.4375 0.90625
4 PGH 0.424242 0.622222
5 IBS 0.404255 0.815789
Ligand no: 2; Ligand: FBP; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 AFP 1 1
2 FBP 1 1
3 F1X 0.744186 0.954545
4 TA6 0.666667 0.954545
5 F6P 0.666667 0.954545
6 FDP 0.462963 0.954545
7 OI7 0.448276 0.976744
8 F1P 0.418182 0.847826
9 AHG 0.404255 0.930233
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3BXF; Ligand: 13P; Similar sites found with APoc: 199
This union binding pocket(no: 1) in the query (biounit: 3bxf.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4KJU 1RH None
2 4CUB GAL NAG None
3 5C2N NAG None
4 3TAO PGH 1.17647
5 3ENV ABF 1.2766
6 5IDB MAN 1.40845
7 5IDB BMA 1.40845
8 5ZI9 FLC 1.56863
9 1FS5 TLA 1.96078
10 2Z6J FMN 2.35294
11 1V59 FAD 2.35294
12 5H4S RAM 2.35294
13 6H3O FAD 2.35294
14 5OFI 9TQ 2.45902
15 1N13 AG2 2.65487
16 2G30 ALA ALA PHE 2.7451
17 4A05 CBI 2.7451
18 3QVP FAD 2.7451
19 2B6N ALA PRO THR 2.7451
20 5EB4 FAD 2.7451
21 4AUT FAD 2.7451
22 1BZL FAD 2.7451
23 1MXG ACR 2.7451
24 4P8K FAD 2.7451
25 4P8K 38C 2.7451
26 4CCW VKC 2.7451
27 1SW0 PGA 2.82258
28 2Z49 AMG 3.13725
29 5J60 FAD 3.13725
30 1LVW TYD 3.13725
31 2D24 XYS XYS 3.13725
32 2Z48 A2G 3.13725
33 4AP3 NAP 3.13725
34 4AP3 FAD 3.13725
35 2C78 PUL 3.13725
36 1U7T TDT 3.13725
37 4TL6 ANP 3.16206
38 1TRD PGH 3.2
39 3G4Q MCH 3.42466
40 3EB9 FLC 3.52941
41 3A7R LAQ 3.52941
42 5BUK FAD 3.52941
43 4D04 FAD 3.52941
44 4D04 NAP 3.52941
45 2Q7V FAD 3.52941
46 5LY1 PPI 3.52941
47 3WSG CIT 3.57143
48 1KSK URA 3.84615
49 1G51 AMP 3.92157
50 1O8B ABF 3.92157
51 3BJE URA 3.92157
52 3GD4 FAD 3.92157
53 3GD4 NAD 3.92157
54 5M67 ADE 3.92157
55 5M67 NAD 3.92157
56 2NVK FAD 3.92157
57 2Q8Z NUP 3.92157
58 5MZN ADP 3.92157
59 5OCG 9R5 4.2328
60 1GPE FAD 4.31373
61 5KJW 53C 4.31373
62 4N8I COA 4.31373
63 4BV6 FAD 4.31373
64 5JCA FAD 4.31373
65 2ZX2 RAM 4.31373
66 2YG3 FAD 4.31373
67 4WGF HX2 4.39024
68 6FA4 D1W 4.62428
69 5W75 SUC 4.70588
70 5YJS SAL 4.70588
71 5HSA FAS 4.70588
72 5FJN BE2 4.70588
73 3UOY FAD 4.70588
74 3UOY NAP 4.70588
75 5YSN 5AD 4.70588
76 3AYI HCI 4.70588
77 3AYI FAD 4.70588
78 1VBO MAN 4.70588
79 2DUR MAN MAN 4.74308
80 1QDS PGA 4.78088
81 3FPZ AHZ 5.09804
82 2DBX GLU 5.09804
83 3LAD FAD 5.09804
84 5U8U FAD 5.09804
85 4CNK MEU 5.09804
86 1VL1 CIT 5.17241
87 4J56 FAD 5.26316
88 2UVO NAG 5.26316
89 1GPM AMP 5.4902
90 3N9R TD3 5.4902
91 4NZ6 DGL 5.4902
92 5TS5 FAD 5.4902
93 4MOP 2H5 5.4902
94 5HWV MBN 5.4902
95 3G1Z AMP 5.4902
96 4YKG FAD 5.4902
97 2F5Z FAD 5.4902
98 1YKJ FAD 5.4902
99 1RYI GOA 5.49738
100 1RYI FAD 5.49738
101 4F8L AES 5.51724
102 3Q9T FAY 5.88235
103 1CX9 NHP 5.88235
104 5XNC N4P 5.88235
105 4CTA ATP 5.88235
106 3SM2 478 6.06061
107 5O2N FLC 6.27451
108 5XHA FRU 6.27451
109 4NTD FAD 6.27451
110 6ER9 FAD 6.27451
111 5JCM FAD 6.27451
112 5JCM NAD 6.27451
113 5JCM ISD 6.27451
114 6ER9 NAP 6.27451
115 3NJ4 NAD 6.27451
116 4Z24 FAD 6.27451
117 4HA6 FAD 6.66667
118 2E5V FAD 6.66667
119 4WCX MET 6.66667
120 4YNU LGC 6.66667
121 4YNU FAD 6.66667
122 1VR0 3SL 6.66667
123 3LZW NAP 6.66667
124 1I1E DM2 6.66667
125 6GAS FAD 6.66667
126 1FL2 FAD 6.66667
127 3RNM FAD 6.89655
128 6F97 FAD 7.05882
129 2HQM FAD 7.05882
130 5BVA FAD 7.05882
131 6AM8 PLT 7.05882
132 2C3H GLC GLC 7.14286
133 1M0S CIT 7.30594
134 5NM7 GLY 7.45098
135 2YVF FAD 7.45098
136 2ZJ1 ARJ 7.45098
137 2YVJ NAI 7.45098
138 2ZJ1 NAD 7.45098
139 5A89 FMN 7.69231
140 5A89 ADP 7.69231
141 2HSA FMN 7.84314
142 5CIC 51R 7.84314
143 4YRY FAD 7.84314
144 1IUP ALQ 7.84314
145 1LK7 DER 7.86026
146 1UJ5 5RP 7.92952
147 5I39 FAD 8.23529
148 5K0A FAD 8.23529
149 6F3M NAD 8.23529
150 5LXT GTP 8.39161
151 1SC3 MLI 8.42697
152 2VAR KDG 8.6262
153 2VAR KDF 8.6262
154 4MIG G3F 8.62745
155 1GET FAD 8.62745
156 1PCA VAL 8.62745
157 2YPI PGA 8.90688
158 3VSV XYS 9.01961
159 3FIU POP 9.23695
160 1TL2 NDG 9.32203
161 3S5W FAD 9.41177
162 3QPB URA 9.80392
163 3OQJ 3CX 9.80392
164 1F9V ADP 9.80392
165 6BQC LOP 9.80392
166 2NXW TPP 10.1961
167 1ME8 RVP 10.1961
168 2RI1 GLP 10.6383
169 2BKX F6R 10.7438
170 4LAE 1VM 10.7784
171 4LAE NAP 10.7784
172 5F6U 5VK 10.828
173 1SL6 GAL NDG FUC 10.8696
174 1WOQ BGC 10.9804
175 2GAG FOA 11.1111
176 2GAG FAD 11.1111
177 2RAB NAD 11.3725
178 1NAA ABL 11.3725
179 1NAA 6FA 11.3725
180 1PVN MZP 11.7647
181 3OND ADN 11.7647
182 3OND NAD 11.7647
183 1V8B NAD 11.7647
184 4BTV RB3 11.7647
185 4M52 FAD 12.1569
186 1NE7 AGP 12.9412
187 1ELI PYC 14.1176
188 5OC1 FAD 14.902
189 2Y69 CHD 15
190 3NB0 G6P 16.0784
191 5TCI MLI 16.4706
192 5GVH FMN 18.1529
193 5BWD FUM 18.8235
194 2IXB A2G 19.2157
195 2IXB NAD 19.2157
196 3GDN FAD 21.5686
197 3GDN HBX 21.5686
198 5MRH Q9Z 22.3529
199 2QQC AG2 41.5094
Pocket No.: 2; Query (leader) PDB : 3BXF; Ligand: FBP; Similar sites found with APoc: 82
This union binding pocket(no: 2) in the query (biounit: 3bxf.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 4KJU 1RH None
2 3ENV ABF 1.2766
3 5IDB BMA 1.40845
4 1FS5 TLA 1.96078
5 1P77 ATR 2.35294
6 4GNC ASO 2.35294
7 2G30 ALA ALA PHE 2.7451
8 2B6N ALA PRO THR 2.7451
9 3QVP FAD 2.7451
10 4LO2 GAL BGC 3.13725
11 3EB9 FLC 3.52941
12 3A7R LAQ 3.52941
13 5LY1 PPI 3.52941
14 1G51 AMP 3.92157
15 3BJE URA 3.92157
16 1O8B ABF 3.92157
17 4WOE ADP 3.92157
18 3GD4 FAD 3.92157
19 3GD4 NAD 3.92157
20 5OCG 9R5 4.2328
21 5KJW 53C 4.31373
22 4BV6 FAD 4.31373
23 1GPE FAD 4.31373
24 4OUJ LBT 4.31373
25 4N8I COA 4.31373
26 3ZJX BOG 4.31373
27 4URX HXY 4.32432
28 3RV5 DXC 4.49438
29 6FA4 D1W 4.62428
30 5W75 SUC 4.70588
31 1VBO MAN 4.70588
32 5YJS SAL 4.70588
33 3PLN U5P 4.70588
34 5FPE 3TR 4.70588
35 4YJK URA 4.7619
36 1VL1 CIT 5.17241
37 3G1Z AMP 5.4902
38 1GPM AMP 5.4902
39 3N9R TD3 5.4902
40 2I4O ATP 5.4902
41 5WXU FLC 5.4902
42 4F8L AES 5.51724
43 2EB5 OXL 5.61798
44 2Z3U CRR 5.88235
45 5XHA FRU 6.27451
46 5JCM ISD 6.27451
47 5JCM FAD 6.27451
48 5JCM NAD 6.27451
49 4WCX MET 6.66667
50 4RF7 ARG 6.66667
51 1I1E DM2 6.66667
52 2E5V FAD 6.66667
53 4HA6 FAD 6.66667
54 3HQP FDP 7.05882
55 6F97 FAD 7.05882
56 1M0S CIT 7.30594
57 5NM7 GLY 7.45098
58 2YVJ NAI 7.45098
59 4BJH DOR 7.84314
60 1LK7 DER 7.86026
61 1UJ5 5RP 7.92952
62 5LXT GTP 8.39161
63 1SC3 MLI 8.42697
64 5DYO FLU 9.43396
65 4IF4 BEF 9.61539
66 4MOB ADP 9.80392
67 3QPB URA 9.80392
68 1F9V ADP 9.80392
69 3OQJ 3CX 9.80392
70 2RI1 GLP 10.6383
71 2BKX F6R 10.7438
72 4LAE NAP 10.7784
73 4LAE 1VM 10.7784
74 5F6U 5VK 10.828
75 4BTV RB3 11.7647
76 1NE7 AGP 12.9412
77 1ELI PYC 14.1176
78 3CTY FAD 14.1176
79 5TCI MLI 16.4706
80 5MRH Q9Z 22.3529
81 1MO9 FAD 22.3529
82 1MO9 KPC 22.3529
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