Receptor
PDB id Resolution Class Description Source Keywords
3UBW 1.9 Å NON-ENZYME: OTHER COMPLEX OF 14-3-3 ISOFORM EPSILON, A MLF1 PHOSPHOPEPTIDE AND FRAGMENT HIT FROM A FBDD SCREEN HOMO SAPIENS ADAPTER PROTEIN SIGNALING PROTEIN SIGNALING PROTEIN-PROTEICOMPLEX
Ref.: STRUCTURAL INSIGHTS OF THE MLF1/14-3-3 INTERACTION. FEBS J. V. 279 563 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6SP A:240;
Valid;
none;
submit data
87.12 C4 H9 N O C1CNC...
TBU A:235;
A:236;
A:237;
A:238;
A:239;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
74.122 C4 H10 O CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UBW 1.9 Å NON-ENZYME: OTHER COMPLEX OF 14-3-3 ISOFORM EPSILON, A MLF1 PHOSPHOPEPTIDE AND FRAGMENT HIT FROM A FBDD SCREEN HOMO SAPIENS ADAPTER PROTEIN SIGNALING PROTEIN SIGNALING PROTEIN-PROTEICOMPLEX
Ref.: STRUCTURAL INSIGHTS OF THE MLF1/14-3-3 INTERACTION. FEBS J. V. 279 563 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3UBW - 6SP C4 H9 N O C1CNC[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 1068 families.
1 3UBW - 6SP C4 H9 N O C1CNC[C@H]....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3UBW - 6SP C4 H9 N O C1CNC[C@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6SP; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 6SP 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UBW; Ligand: 6SP; Similar sites found: 253
This union binding pocket(no: 1) in the query (biounit: 3ubw.bio1) has 5 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.0001697 0.4339 None
2 1JA9 NDP 0.001026 0.55609 0.766284
3 1JA9 PYQ 0.01625 0.46313 0.766284
4 1KHT AMP 0.002093 0.49267 1.04167
5 3H86 AP5 0.019 0.45245 1.04167
6 1OMZ UD2 0.0004128 0.56709 1.14943
7 3ZY6 GFB 0.01351 0.44651 1.14943
8 1PR9 NAP 0.0008641 0.53594 1.22951
9 4USQ FAD 0.0008556 0.54329 1.53257
10 1F74 NAY 0.001126 0.50385 1.53257
11 2I4O ATP 0.002884 0.4819 1.53257
12 3N5O GSH 0.0004486 0.54558 1.70213
13 1WGC SIA GAL BGC 0.0002085 0.4107 1.75439
14 1UQX MMA 0.00147 0.49916 1.76991
15 3U4C NDP 0.000061 0.59816 1.91571
16 4DQ2 BTX 0.00007285 0.59363 1.91571
17 1P9P SAH 0.02831 0.41819 1.91571
18 1H9G COA MYR 0.0005806 0.51647 2.05761
19 4IS0 1R4 0.00007759 0.60224 2.07469
20 4IS0 GDS 0.02018 0.40931 2.07469
21 3DAG FEG 0.0000311 0.61664 2.29885
22 1W55 C 0.001159 0.53339 2.29885
23 2PTZ PAH 0.0007501 0.52857 2.29885
24 4LNL PLG 0.001004 0.49504 2.29885
25 1X54 4AD 0.003296 0.49064 2.29885
26 1ZFJ IMP 0.02133 0.48967 2.29885
27 4LNL 2BK 0.001976 0.47416 2.29885
28 4LNL 2BO 0.001976 0.47416 2.29885
29 2XK9 XK9 0.01004 0.45666 2.29885
30 2C4I BTN 0.006542 0.45625 2.29885
31 1DXY COI 0.0001044 0.40051 2.29885
32 3GB5 FMN 0.01466 0.45229 2.3166
33 2IUW AKG 0.008241 0.4314 2.52101
34 1JN2 SFP 0.01362 0.40963 2.53165
35 2F7C CCU 0.0005406 0.4991 2.57511
36 3V1U NAD 0.0002758 0.56114 2.68199
37 3UH0 TSB 0.0008832 0.53371 2.68199
38 3Q9T FAY 0.0009723 0.52152 2.68199
39 2VWT PYR 0.0001815 0.51027 2.68199
40 3UCJ AZM 0.001346 0.50611 2.68199
41 2J8Z NAP 0.002333 0.48718 2.68199
42 1FDJ 13P 0.00124 0.48086 2.68199
43 4LWA Q13 0.006741 0.47235 2.68199
44 2NW9 FT6 0.00217 0.46395 2.68199
45 3CL7 HYN 0.008099 0.45838 2.68199
46 1FDJ 2FP 0.004899 0.44266 2.68199
47 4WVJ MAL 0.006163 0.44237 2.68199
48 3V1U HXC 0.00605 0.43995 2.68199
49 2WM1 13P 0.005716 0.42181 2.68199
50 3KJI ADP 0.0002679 0.54339 2.75591
51 2PCP 1PC 0.04629 0.40558 2.7907
52 2FMD MAN MAN 0.002844 0.48603 2.91667
53 4GYW UDP 0.00009863 0.58656 3.06513
54 4DL8 UMP AF3 PO4 0.0001313 0.58601 3.06513
55 3CXO 3LR 0.004776 0.47537 3.06513
56 3H22 B53 0.01638 0.43122 3.06513
57 1Y7I SAL 0.03561 0.41639 3.06513
58 2Q3M MLA 0.00005758 0.41028 3.06513
59 3ZZQ TRP 0.0006091 0.52895 3.07692
60 3SBZ MLI 0.0002198 0.50821 3.1746
61 1LO0 BC1 0.003265 0.46983 3.18182
62 3PJU C2E 0.0000773 0.58356 3.21285
63 2DKH FAD 0.0001386 0.56681 3.44828
64 4NES UD1 0.0003328 0.55482 3.44828
65 1E7S NAP 0.0005518 0.54623 3.44828
66 3WJP ANP 0.0007649 0.53132 3.44828
67 2DKH 3HB 0.002475 0.52435 3.44828
68 1XMV ADP 0.002516 0.51594 3.44828
69 4NES UDP 0.002998 0.47594 3.44828
70 1KBJ FMN 0.006795 0.46977 3.44828
71 2WE5 ADP 0.004767 0.46361 3.44828
72 1UZN NAP 0.0001625 0.5294 3.64372
73 1EDO NAP 0.0005532 0.5672 3.68852
74 3ZLM ANP 0.01782 0.43396 3.7234
75 4G1V FAD 0.001028 0.52328 3.7594
76 2YD6 FLC 0.01443 0.40439 3.77358
77 3F81 STT 0.00002012 0.43165 3.82514
78 1Y1A GSH 0.0007854 0.42947 3.82514
79 3VPD BUA 0.00003417 0.54944 3.83142
80 2V7T SAH 0.002735 0.54742 3.83142
81 2GDZ NAD 0.000542 0.54204 3.83142
82 2QIA U20 0.002024 0.53652 3.83142
83 1RRC ADP 0.0004716 0.51803 3.83142
84 1XHL NDP 0.003607 0.49368 3.83142
85 2CKM AA7 0.01051 0.4921 3.83142
86 2AEB ABH 0.005352 0.48904 3.83142
87 3VPD CIT 0.0009329 0.47452 3.83142
88 3VPD ANP 0.003447 0.47076 3.83142
89 1MG1 MAL 0.004069 0.46512 3.83142
90 3TKA CTN 0.0006282 0.45801 3.83142
91 1XHL TNE 0.009787 0.44681 3.83142
92 5C7R MLR 0.004403 0.44677 3.83142
93 4LSJ LSJ 0.0005808 0.52526 3.87597
94 3BL6 FMC 0.000187 0.53903 3.91304
95 3OZG SSI 0.001861 0.48887 4
96 4DVE BTN 0.003818 0.44945 4.0404
97 3QDV NDG 0.0001037 0.55437 4.1958
98 3QDX CBS 0.0008706 0.48805 4.1958
99 3QDX A2G GAL 0.001757 0.43693 4.1958
100 3QDV A2G 0.00747 0.40464 4.1958
101 1A69 FMB 0.002106 0.54232 4.20168
102 2HGS ADP 0.00003592 0.59948 4.21456
103 3TXO 07U 0.0002295 0.55367 4.21456
104 1TDF NAP 0.001018 0.55304 4.21456
105 1TDF FAD 0.001983 0.5323 4.21456
106 4HVK PMP 0.0003352 0.53174 4.21456
107 4IOK ADP 0.002688 0.50773 4.21456
108 4IOK XPO 0.00225 0.50773 4.21456
109 1NOW IFG 0.0009155 0.49966 4.21456
110 2HGS GSH 0.001671 0.4742 4.21456
111 3BLI PYR 0.001264 0.47162 4.21456
112 3BLI ACO 0.007305 0.46491 4.21456
113 1L1Q 9DA 0.00009658 0.57592 4.30108
114 3S2Y FMN 0.00001695 0.6074 4.52261
115 1WUR 8DG 0.00005725 0.60784 4.54545
116 2WQP WQP 0.0001366 0.56652 4.5977
117 2YBQ UP2 0.0005817 0.56125 4.5977
118 2YBQ SAH 0.0001697 0.55092 4.5977
119 1FP1 SAH 0.0003131 0.53695 4.5977
120 3AHC TPP 0.001502 0.52754 4.5977
121 4M2K PLP 0.001914 0.48512 4.5977
122 4ARF IP8 GLY PRO ALA 0.001336 0.47882 4.5977
123 4BAS GNP 0.002461 0.47784 4.5977
124 1B8U NAD 0.00324 0.47641 4.5977
125 1B8U OAA 0.005594 0.47641 4.5977
126 1QO0 BMD 0.000001814 0.40527 4.5977
127 3PNL ADP 0.0002834 0.55279 4.73934
128 2PT9 2MH 0.0002115 0.56953 4.98084
129 2PT9 S4M 0.00173 0.50147 4.98084
130 1YS4 NAP 0.001181 0.48511 4.98084
131 1R27 MGD 0.006488 0.47128 4.98084
132 3A8U PLP 0.01256 0.43592 4.98084
133 4PO2 ASN ARG LEU LEU LEU THR GLY 0.00006345 0.58851 5.10638
134 1B74 DGN 0.00003425 0.40462 5.11811
135 4TSK NDP 0.001246 0.54228 5.14286
136 4TSK TLA 0.004863 0.47341 5.14286
137 1NU4 MLA 0.00001311 0.4757 5.15464
138 1VR0 3SL 0.0002997 0.53974 5.26316
139 2YCJ C2F 0.00005447 0.56527 5.36398
140 1YAG ATP 0.0002483 0.5578 5.36398
141 1IYE PGU 0.005206 0.49094 5.36398
142 4RNV FMN 0.006106 0.46144 5.36398
143 2XVE FAD 0.02656 0.45399 5.36398
144 2ZJ3 G6P 0.01101 0.44082 5.36398
145 4RNV HBA 0.04542 0.40153 5.36398
146 1C4U IH1 0.000402 0.52394 5.40541
147 2Q97 ATP 0.0002957 0.55555 5.42636
148 3ACC 5GP 0.0001193 0.56151 5.52486
149 4C1K PEP 0.000277 0.53253 5.74713
150 1GSA GSH 0.003729 0.51144 5.74713
151 1GSA ADP 0.004802 0.4924 5.74713
152 2W1A TSA 0.001065 0.49191 5.74713
153 3VKX T3 0.008261 0.46594 5.74713
154 1RQH PYR 0.00234 0.46327 5.74713
155 3E4O SIN 0.008283 0.44059 5.74713
156 1JGS SAL 0.00001312 0.47477 5.7971
157 2XI7 XI7 0.00002747 0.46385 5.97826
158 1RY2 AMP 0.00001311 0.62092 6.13027
159 3IHB TRS 0.00002727 0.5607 6.13027
160 4OYA 1VE 0.006917 0.50107 6.13027
161 2NLI LAC 0.006604 0.49426 6.13027
162 2NLI FMN 0.006604 0.49426 6.13027
163 2DUA OXL 0.006872 0.46091 6.13027
164 2ZWS PLM 0.00009461 0.44311 6.13027
165 3P0K FAD 0.00003498 0.59843 6.39098
166 2H6B 3C4 0.01554 0.47341 6.4
167 2P4T NAP 0.03431 0.44101 6.45161
168 4N02 FNR 0.000281 0.6037 6.51341
169 2BGM MAX 0.002246 0.50396 6.51341
170 2BGM NAJ 0.01412 0.48044 6.51341
171 2FUE M1P 0.0005975 0.47635 6.51341
172 3ZTV ADN 0.02226 0.40495 6.51341
173 1FL3 SPB 0.0008652 0.48926 6.54206
174 3WUC GLC GAL 0.004017 0.45473 6.56934
175 1HEX NAD 0.01317 0.43962 6.66667
176 4A6F SEP 0.000319 0.40589 6.66667
177 3S9K CIT 0.003615 0.4328 6.77966
178 3GEG NAD 0.00009841 0.56574 6.88259
179 2HGZ PBF 0.0001894 0.5756 6.89655
180 1FIQ MTE 0.0002866 0.55996 6.89655
181 1SOW NAD 0.0002748 0.55392 6.89655
182 1FIQ SAL 0.0008268 0.54646 6.89655
183 3JDW ORN 0.0002144 0.53359 6.89655
184 4G10 GSH 0.0004375 0.52174 6.89655
185 1FIQ FAD 0.001687 0.50655 6.89655
186 2PWY SAH 0.01705 0.44405 6.89655
187 4TMK T5A 0.02644 0.48781 7.04225
188 4HGP KDO 0.03689 0.43434 7.22222
189 1V5F TPP 0.00001208 0.73145 7.27969
190 1V5F FAD 0.00001208 0.73145 7.27969
191 3C1O NAP 0.0002318 0.55219 7.27969
192 2J0W ADP 0.000924 0.49325 7.27969
193 2J0W ASP 0.002346 0.45033 7.27969
194 4UOH ADP 0.0171 0.41785 7.28477
195 2PYU IMP 0.0009228 0.50076 7.30594
196 1I7Z COC 0.005975 0.46035 7.30594
197 1UM5 SS1 0.03784 0.4048 7.30594
198 1OFH ADP 0.001479 0.51454 7.47126
199 1GAF NPE 0.007165 0.45513 7.47664
200 1TU3 GNP 0.0002548 0.55367 7.60234
201 1SBZ FMN 0.006315 0.49511 7.61421
202 1NVU GTP 0.0003029 0.58991 7.66284
203 3DDN HPV 0.005956 0.44626 7.66284
204 4P05 4NS 0.01339 0.43977 7.66284
205 1RYH GNP 0.00002605 0.56438 7.88177
206 3U5S FAD 0.0005436 0.53434 7.93651
207 3IOI 1GW 0.00106 0.51979 8.04598
208 3WKX FUB 0.00148 0.48005 8.04598
209 1G0V NAG 0.00001443 0.55642 8.42912
210 3VHZ L2P GLC MAN SGA 0.006183 0.49078 8.42912
211 3VHZ SOG 0.005596 0.49078 8.42912
212 1VBH PEP 0.009727 0.41105 8.42912
213 3HQJ COA 0.01423 0.42351 8.46154
214 2FWP CIT 0.0002598 0.56119 8.74317
215 2FWP ICR 0.009621 0.46647 8.74317
216 2C31 ADP 0.0005837 0.59766 8.81226
217 2C31 TZD 0.0005972 0.59766 8.81226
218 4HZX G39 0.001004 0.54888 8.81226
219 1PDZ PGA 0.0003878 0.51445 8.81226
220 1O9U ADZ 0.00004387 0.40981 9.14286
221 2G36 TRP 0.00001951 0.58057 9.1954
222 1R37 NAD 0.0007656 0.55414 9.1954
223 5T0A GLC GLC GLC GLC 0.0006452 0.52192 9.1954
224 5T0A A3P 0.005622 0.4552 9.1954
225 2YVF FAD 0.001487 0.55889 9.57854
226 2YVF NAD 0.001525 0.55889 9.57854
227 2FPU HSO 0.009655 0.41671 9.65909
228 1Q3Q ANP 0.004916 0.50221 9.96169
229 3MBG FAD 0.0007296 0.53052 10.7914
230 2D37 FMN 0.0008091 0.54123 10.7955
231 2D37 NAD 0.0008576 0.54123 10.7955
232 1NZY BCA 0.001532 0.51337 11.1111
233 1IS3 LAT 0.002221 0.45927 11.1111
234 1UWZ THU 0.0002205 0.56296 12.5
235 1UUY PPI 0.03182 0.40012 12.5749
236 1V2G OCA 0.03113 0.41033 12.6316
237 4BT5 23B 0.01265 0.42543 13.6187
238 1GAD NAD 0.00003982 0.60574 14.5594
239 2F01 BTN 0.000966 0.57158 15.748
240 2F01 BTQ 0.000966 0.57158 15.748
241 2BLE 5GP 0.004262 0.52274 17.4387
242 5YAS FAC 0.01332 0.42431 17.8988
243 2VJJ RAM GLC GAL NAG NAG GLC 0.01197 0.47095 18.0077
244 2B82 ADN 0.0003988 0.5206 19.4313
245 3BS8 PMP 0.0007925 0.50037 26.0536
246 1T8U UAP SGN IDS SGN 0.004545 0.49354 35.7143
247 1T8U A3P 0.007436 0.46211 35.7143
248 4DXJ IPE 0.0003926 0.53414 42.8571
249 4DXJ 0M9 0.0006705 0.50704 42.8571
250 3FED BIX 0.001818 0.49281 42.8571
251 2EFJ SAH 0.002503 0.48465 42.8571
252 2EFJ 37T 0.002399 0.46491 42.8571
253 1NHK CMP 0.007962 0.45752 42.8571
Pocket No.: 2; Query (leader) PDB : 3UBW; Ligand: 6SP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3ubw.bio2) has 5 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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