Receptor
PDB id Resolution Class Description Source Keywords
3E4O 2.3 Å EC: 2.7.13.3 CRYSTAL STRUCTURE OF SUCCINATE BOUND STATE DCTB SINORHIZOBIUM MELILOTI PAS DOMAIN N-TERM HELICAL DIMERIZATION DOMAIN TRANSFERASE
Ref.: C4-DICARBOXYLATES SENSING MECHANISM REVEALED BY THE STRUCTURES OF DCTB SENSOR DOMAIN. J.MOL.BIOL. V. 383 49 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:501;
B:601;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
SIN A:701;
A:801;
Valid;
Valid;
none;
none;
submit data
116.072 C4 H6 O4 O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3E4O 2.3 Å EC: 2.7.13.3 CRYSTAL STRUCTURE OF SUCCINATE BOUND STATE DCTB SINORHIZOBIUM MELILOTI PAS DOMAIN N-TERM HELICAL DIMERIZATION DOMAIN TRANSFERASE
Ref.: C4-DICARBOXYLATES SENSING MECHANISM REVEALED BY THE STRUCTURES OF DCTB SENSOR DOMAIN. J.MOL.BIOL. V. 383 49 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3E4O - SIN C4 H6 O4 O=C([O-])C....
2 3E4P - MLA C3 H4 O4 C(C(=O)O)C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3E4O - SIN C4 H6 O4 O=C([O-])C....
2 3E4P - MLA C3 H4 O4 C(C(=O)O)C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 3E4O - SIN C4 H6 O4 O=C([O-])C....
2 3E4P - MLA C3 H4 O4 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 SIN 1 1
2 MLI 0.5 0.785714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3E4O; Ligand: SIN; Similar sites found: 219
This union binding pocket(no: 1) in the query (biounit: 3e4o.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO4 PIH 0.002225 0.45257 None
2 3F81 STT 0.001725 0.44832 None
3 1UO5 PIH 0.005529 0.44271 None
4 2XRH NIO 0.001094 0.44034 None
5 1JGS SAL 0.008824 0.43211 None
6 1ULE GLA GAL NAG 0.004243 0.42199 None
7 1PTR PRB 0.004247 0.41484 None
8 2BOI MFU 0.002119 0.40503 None
9 1DXY COI 0.01007 0.41212 0.655738
10 1X54 4AD 0.0339 0.40289 0.655738
11 2P69 PLP 0.0002717 0.45014 1.31148
12 1E7S NAP 0.01156 0.42104 1.31148
13 2YD6 FLC 0.0002123 0.53657 1.41509
14 4W6Z ETF 0.0002463 0.48818 1.63934
15 4GYW UDP 0.001112 0.46729 1.63934
16 3OZV FAD 0.02185 0.43302 1.63934
17 1ZGD NAP 0.01282 0.4306 1.63934
18 3OZV ECN 0.03043 0.42834 1.63934
19 3GTD MLI 0.002147 0.41421 1.63934
20 3CL7 HYN 0.01444 0.40751 1.63934
21 3P7I P7I 0.002273 0.40289 1.63934
22 1Y7I SAL 0.001968 0.40684 1.86567
23 1HQL GLA MBG 0.001105 0.44016 1.94553
24 5YAS FAC 0.00761 0.40045 1.94553
25 1P9B HDA 0.0008096 0.45892 1.96721
26 2C31 ADP 0.01951 0.43778 1.96721
27 2C31 TZD 0.03228 0.42733 1.96721
28 3I8P 840 0.0001244 0.40636 1.96721
29 3TTM PUT 0.01001 0.40631 1.96721
30 1NOW IFG 0.002257 0.40367 1.96721
31 2V7T SAH 0.01208 0.45542 2.00669
32 2XNJ FAD 0.0007894 0.4316 2.25564
33 1FDJ 2FP 0.0005704 0.44969 2.29508
34 1RZM E4P 0.001759 0.43142 2.29508
35 1RZM PEP 0.0005174 0.4276 2.29508
36 4N02 FNR 0.02006 0.42713 2.29508
37 3FPZ AHZ 0.03664 0.42707 2.29508
38 1EBG PAH 0.01202 0.41792 2.29508
39 1FDJ 13P 0.003145 0.4005 2.29508
40 4CCW VKC 0.01101 0.4095 2.34114
41 2CW6 3HG 0.005435 0.4248 2.34899
42 3T2W BTN 0.0006285 0.4082 2.45902
43 4A6F SEP 0.01814 0.40737 2.5
44 1KHT AMP 0.0003687 0.42257 2.60417
45 1H16 DTL 0.001474 0.45155 2.62295
46 1H16 PYR 0.004281 0.42182 2.62295
47 3JQ3 ADP 0.0005503 0.41076 2.62295
48 1TUV VK3 0.012 0.40852 2.63158
49 1Q3P GLU ALA GLN THR ARG LEU 0.001322 0.40388 2.75229
50 2H6B 3C4 0.04463 0.41153 2.8
51 4JWX 1N4 0.001076 0.41447 2.85714
52 1UWZ THU 0.001875 0.43303 2.94118
53 2AEB ABH 0.003478 0.44666 2.95082
54 2Y0I AKG 0.001016 0.42721 2.95082
55 1GPJ CIT 0.001587 0.42611 2.95082
56 3P3N AKG 0.00162 0.42574 2.95082
57 2XUM OGA 0.001834 0.42351 2.95082
58 1H2K OGA 0.002294 0.41946 2.95082
59 4B7E OGA 0.002546 0.41124 2.95082
60 2NVK NAP 0.00196 0.40686 2.95082
61 4DXJ IPE 0.004774 0.40617 2.95082
62 4A3X LAT 0.002133 0.44398 3.0837
63 3VPD CIT 0.0004901 0.48505 3.20285
64 1V7R CIT 0.01935 0.40598 3.22581
65 2X2T GAL NGA 0.01176 0.40894 3.26797
66 1RQH PYR 0.0006319 0.45066 3.27869
67 1PEA ACM 0.00271 0.43078 3.27869
68 2BO4 FLC 0.002569 0.42429 3.27869
69 1MG1 MAL 0.005561 0.42257 3.27869
70 4QVH FLC 0.01654 0.41865 3.27869
71 3BLI PYR 0.005065 0.41152 3.27869
72 4ME6 ADP 0.003173 0.40741 3.27869
73 4HVK PMP 0.004934 0.40558 3.27869
74 1RRC ADP 0.008125 0.40009 3.32226
75 1OMZ UD2 0.01559 0.42606 3.41297
76 1II5 GLU 0.001959 0.4158 3.43348
77 3CBG FER 0.0006148 0.46945 3.44828
78 3SCH TB6 0.0004416 0.44922 3.53535
79 3AJ4 SEP 0.0006141 0.40991 3.57143
80 2Q3M MLA 0.0002011 0.49233 3.60656
81 1Z44 NPO 0.0007384 0.48821 3.60656
82 3C1O NAP 0.0004692 0.47313 3.60656
83 2YVF NAD 0.00714 0.45453 3.60656
84 2YVF FAD 0.007108 0.45395 3.60656
85 1G0V NAG 0.009617 0.44424 3.60656
86 1Z42 HBA 0.007558 0.43999 3.60656
87 3NNF AKG 0.000851 0.43737 3.60656
88 1R37 ETX 0.001126 0.43231 3.60656
89 2NCD ADP 0.0008696 0.42992 3.60656
90 2Z9V PXM 0.001764 0.40712 3.60656
91 1V6A TRE 0.001858 0.41672 3.91566
92 2WQP WQP 0.002079 0.44786 3.93443
93 3TKA CTN 0.005094 0.44237 3.93443
94 2G36 TRP 0.0009466 0.42845 3.93443
95 2IZ1 ATR 0.001527 0.42681 3.93443
96 4N7C AEF 0.001943 0.42955 3.97727
97 4B9E FAH 0.006115 0.40798 3.98671
98 2E1A MSE 0.0001013 0.44537 4
99 2QCX PF1 0.002865 0.40918 4.18251
100 4NAO AKG 0.005997 0.40834 4.2623
101 1G8S MET 0.001929 0.4226 4.34783
102 1H9G COA MYR 0.01095 0.41572 4.52675
103 1WRA PC 0.0001002 0.48524 4.59016
104 2EFJ SAH 0.0002797 0.47038 4.59016
105 1RYI GOA 0.003952 0.45826 4.59016
106 2BZ1 TAU 0.006324 0.43966 4.59016
107 2EFJ 37T 0.002933 0.41191 4.59016
108 1KTC NGA 0.002544 0.40257 4.69136
109 4G28 0W8 0.001166 0.40426 4.69799
110 1HFA PIO 0.0001384 0.55282 4.84429
111 4RJK PYR 0.0001621 0.48597 4.91803
112 2XDQ MGX 0.001196 0.45583 4.91803
113 4G1V FAD 0.006 0.44863 4.91803
114 3MAG 3MA 0.003682 0.44175 4.91803
115 1TDF FAD 0.008388 0.44142 4.91803
116 2P1M IHP 0.01046 0.41519 4.91803
117 1Z45 GAL 0.001469 0.41198 4.91803
118 3CEV ARG 0.001074 0.40644 5.01672
119 3WUC GLC GAL 0.003609 0.41127 5.10949
120 2Q1A 2KT 0.003705 0.4108 5.11945
121 1WHT BZS 0.0007415 0.43986 5.22876
122 2PTZ PAH 0.0007078 0.45089 5.2459
123 4M51 BEZ 0.002951 0.42912 5.2459
124 2ZJ3 G6P 0.002175 0.43662 5.33333
125 1XX4 BAM 0.0136 0.40595 5.36398
126 2XI7 XI7 0.001258 0.47618 5.43478
127 2FWP ICR 0.009042 0.42935 5.46448
128 2V5E SCR 0.001913 0.45581 5.5
129 3SBZ MLI 0.01168 0.40907 5.55556
130 2QLX RM4 0.00843 0.40192 5.55556
131 2VWT PYR 0.0003987 0.45931 5.61798
132 3UDG TMP 0.002364 0.44187 5.64784
133 1BTN I3P 0.006317 0.44705 5.66038
134 2VOH CIT 0.01214 0.40289 5.73248
135 1P9P SAH 0.0006945 0.46196 5.74713
136 3UBW 6SP 0.008283 0.44059 5.74713
137 3DDN HPV 0.001644 0.41885 5.90164
138 1H0C AOA 0.004943 0.41198 5.90164
139 2W1A TSA 0.006298 0.40385 5.90164
140 1Y75 NAG 0.0004574 0.42053 5.9322
141 2VDJ HSE 0.00698 0.41222 5.98007
142 1Y1A GSH 0.003803 0.46132 6.01093
143 4COQ SAN 0.004121 0.40887 6.07287
144 1H8G CHT 0.001473 0.47262 6.31579
145 2QGI UDP 0.002945 0.40871 6.45161
146 1SS4 GSH 0.000149 0.53418 6.53595
147 4K7O EKZ 0.0004781 0.45589 6.54762
148 4R33 TRP 0.002071 0.45631 6.55738
149 4R33 SAH 0.002071 0.45631 6.55738
150 2ZWS PLM 0.01109 0.42694 6.55738
151 4DVE BTN 0.003017 0.41705 6.56566
152 1IS3 LAT 0.001851 0.40019 6.66667
153 9LDT OXM 0.004523 0.43732 6.88525
154 9LDB OXM 0.01129 0.41763 6.88525
155 1PX8 XYP 0.003596 0.40523 6.88525
156 3DAG FEG 0.00738 0.42191 6.98324
157 2WOR 2AN 0.0007195 0.4404 7
158 4M2K PLP 0.001163 0.40691 7.21311
159 3DG6 MUC 0.0003584 0.4009 7.21311
160 1NU4 MLA 0.003854 0.45087 7.2165
161 4AF5 CIT 0.0001791 0.46551 7.36842
162 3IHB TRS 0.00002994 0.60824 7.54098
163 1GJW GLC 0.0002449 0.46846 7.54098
164 3SQG COM 0.002836 0.44736 7.54098
165 3IHB GLU 0.000965 0.4427 7.54098
166 1KC7 PPR 0.003842 0.41673 7.54098
167 1YOA FMN 0.002045 0.4652 7.54717
168 3S9K CIT 0.004779 0.46267 7.62712
169 4JCA CIT 0.001547 0.46038 7.78443
170 2VQ5 LDP 0.001103 0.45749 7.9602
171 2VQ5 HBA 0.007503 0.40412 7.9602
172 1U5V ATP 0.007771 0.43742 8.05861
173 2OG2 MLI 0.008295 0.42831 8.19672
174 3HZL 6PC 0.007196 0.41904 8.19672
175 2GDZ NAD 0.008609 0.42441 8.2397
176 3B9Q MLI 0.01468 0.41319 8.27815
177 3WKX FUB 0.001015 0.43419 8.52459
178 2VAR AMP 0.0001906 0.42252 8.52459
179 4CCO OGA 0.001264 0.41417 8.52459
180 3KJI ADP 0.00599 0.41171 8.66142
181 3RGG AIR 0.00005934 0.43739 8.80503
182 2W8Q SIN 0.005921 0.40858 8.85246
183 1Y9Q MED 0.001901 0.42286 8.85417
184 3QDW A2G 0.0007727 0.46477 9.09091
185 3QDV A2G 0.0008305 0.4633 9.09091
186 3QDT A2G GAL 0.003192 0.42757 9.09091
187 3QDV NDG 0.002489 0.42489 9.09091
188 3QDY A2G GAL 0.004235 0.42203 9.09091
189 3QDY CBS 0.004199 0.41505 9.09091
190 3QDW NDG 0.005844 0.40883 9.09091
191 2BLE 5GP 0.03401 0.40768 9.18033
192 1P72 THM 0.002116 0.40523 9.28144
193 4M5P 23W 0.002052 0.43624 9.5082
194 4M5P MLA 0.007064 0.42773 9.5082
195 2I5F 5IP 0.00243 0.41193 10.0917
196 1B5E DCM 0.001048 0.40659 10.1626
197 1XHL NDP 0.001182 0.46609 10.1639
198 3O03 GCO 0.005499 0.42456 10.4918
199 4WBD CIT 0.004199 0.4222 10.4918
200 4WBD ADP 0.005431 0.41021 10.4918
201 3GM5 CIT 0.0009989 0.43448 10.6918
202 2Q8H TF4 0.0003327 0.48202 11.1475
203 1JAC AMG 0.002931 0.44665 11.2782
204 2NZU BG6 0.0007502 0.42048 11.3636
205 4CCN OGA 0.000164 0.4671 11.4286
206 1V5F TPP 0.03129 0.44931 11.4754
207 1V5F FAD 0.03129 0.44931 11.4754
208 2D37 FMN 0.02172 0.4024 11.9318
209 2D37 NAD 0.02321 0.4024 11.9318
210 4O8A 2OP 0.0002056 0.49187 12.1311
211 1C3V PDC 0.002552 0.4112 12.2449
212 4LFL TG6 0.0003798 0.41254 12.3457
213 2XBP ATP 0.01527 0.42861 12.3894
214 3WXL ADP 0.01721 0.40209 12.7869
215 4EXO PYR 0.008564 0.4082 13.6986
216 1IYE PGU 0.001209 0.46427 15.4098
217 2WCV FUC 0.0006915 0.40609 20
218 1H2M OGA 0.002003 0.42192 23.0769
219 1T0S BML 0.0008759 0.45292 23.2558
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