Receptor
PDB id Resolution Class Description Source Keywords
4P6P 1.86 Å EC: 4.1.99.12 STRUCTURE OF RIBB COMPLEXED WITH INHIBITOR (4PEH) AND METAL VIBRIO CHOLERAE SEROTYPE O1 RIBB RIBOFLVAIN LIGAND COMPLEX CRYSTAL LYASE-LYASE INHICOMPLEX
Ref.: STRUCTURAL BASIS FOR COMPETITIVE INHIBITION OF 3,4-DIHYDROXY-2-BUTANONE-4-PHOSPHATE SYNTHASE FROM CHOLERAE. J.BIOL.CHEM. V. 290 11293 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN B:308;
B:305;
B:306;
B:302;
B:303;
A:302;
B:307;
B:309;
A:304;
B:304;
A:303;
Part of Protein;
Invalid;
Invalid;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
RES A:301;
B:301;
Valid;
Valid;
none;
none;
Ki = 100 uM
231.098 C4 H10 N O8 P C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4P6C 1.86 Å EC: 4.1.99.12 STRUCTURE OF RIBB COMPLEXED WITH INHIBITOR 4PEH VIBRIO CHOLERAE SEROTYPE O1 RIBB DHBPS INHIBITOR RIBOFLAVIN COMPLEX 4PEH LYASE-LYAINHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR COMPETITIVE INHIBITION OF 3,4-DIHYDROXY-2-BUTANONE-4-PHOSPHATE SYNTHASE FROM CHOLERAE. J.BIOL.CHEM. V. 290 11293 2015
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4P6P Ki = 100 uM RES C4 H10 N O8 P C([C@H]([C....
2 4P6C Ki = 100 uM RES C4 H10 N O8 P C([C@H]([C....
3 4P77 - 5RP C5 H11 O8 P C([C@H]([C....
4 4P8E - 5RP C5 H11 O8 P C([C@H]([C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4P6P Ki = 100 uM RES C4 H10 N O8 P C([C@H]([C....
2 4P6C Ki = 100 uM RES C4 H10 N O8 P C([C@H]([C....
3 4P77 - 5RP C5 H11 O8 P C([C@H]([C....
4 4P8E - 5RP C5 H11 O8 P C([C@H]([C....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4P6P Ki = 100 uM RES C4 H10 N O8 P C([C@H]([C....
2 4P6C Ki = 100 uM RES C4 H10 N O8 P C([C@H]([C....
3 4P77 - 5RP C5 H11 O8 P C([C@H]([C....
4 4P8E - 5RP C5 H11 O8 P C([C@H]([C....
5 2RIU - 5RP C5 H11 O8 P C([C@H]([C....
6 1TKU - 5RP C5 H11 O8 P C([C@H]([C....
7 1PVY - 5RP C5 H11 O8 P C([C@H]([C....
8 1SNN - 5RP C5 H11 O8 P C([C@H]([C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: RES; Similar ligands found: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 RES 1 1
2 PAN 0.634146 1
3 DEZ 0.578947 0.702128
4 DER 0.578947 0.702128
5 DXP 0.564103 0.645833
6 5SP 0.536585 0.673469
7 HMS 0.536585 0.673469
8 5RP 0.536585 0.673469
9 RUB 0.52381 0.666667
10 XBP 0.52381 0.666667
11 9C2 0.478261 0.897959
12 TX4 0.47619 0.956522
13 HG3 0.472222 0.617021
14 PA5 0.465116 0.702128
15 R10 0.465116 0.702128
16 EHM 0.447368 0.765957
17 M2P 0.447368 0.680851
18 GOS 0.447368 0.680851
19 F6R 0.444444 0.6875
20 LG6 0.444444 0.702128
21 TG6 0.444444 0.6875
22 6PG 0.444444 0.702128
23 4TP 0.44186 0.8125
24 P6T 0.425532 0.702128
25 I22 0.425532 0.6875
26 2FP 0.425532 0.702128
27 P6F 0.425532 0.702128
28 O1B 0.423077 0.777778
29 E4P 0.414634 0.673913
30 A5P 0.404762 0.632653
31 LXP 0.404762 0.632653
32 LX1 0.404762 0.645833
33 DX5 0.404762 0.632653
34 3PG 0.4 0.659574
Similar Ligands (3D)
Ligand no: 1; Ligand: RES; Similar ligands found: 342
No: Ligand Similarity coefficient
1 PML 1.0000
2 R52 0.9938
3 R5P 0.9798
4 HSA 0.9322
5 D5X 0.9321
6 2JJ 0.9313
7 DG6 0.9284
8 1AE 0.9280
9 PLR 0.9249
10 PLP 0.9219
11 EUE 0.9188
12 AHC 0.9142
13 4NP 0.9134
14 GGG 0.9128
15 HC4 0.9127
16 4NS 0.9118
17 TYR 0.9114
18 PPT 0.9105
19 BCH 0.9104
20 1PS 0.9103
21 EUH 0.9102
22 F98 0.9101
23 PTB 0.9101
24 SG3 0.9088
25 AZM 0.9084
26 JA5 0.9084
27 2O8 0.9077
28 MRU 0.9070
29 IOS 0.9069
30 LUQ 0.9057
31 G6Q 0.9057
32 P81 0.9053
33 STT 0.9052
34 ZEC 0.9044
35 LO1 0.9037
36 PMV 0.9030
37 P9E 0.9030
38 FOM 0.9029
39 S0W 0.9027
40 EGV 0.9015
41 K4V 0.9011
42 PNP 0.9005
43 MP5 0.9002
44 AGP 0.9002
45 M6R 0.8999
46 GHQ 0.8989
47 UA5 0.8984
48 ATX 0.8982
49 657 0.8973
50 STX 0.8972
51 BGT 0.8972
52 ENO 0.8969
53 SSC 0.8964
54 0FA 0.8961
55 S0E 0.8957
56 HPP 0.8954
57 DHM 0.8953
58 CFA 0.8950
59 C82 0.8950
60 HSX 0.8950
61 IS2 0.8950
62 9VQ 0.8946
63 DA3 0.8944
64 GLR 0.8944
65 4JE 0.8941
66 DXG 0.8941
67 88L 0.8938
68 86L 0.8936
69 ZON 0.8936
70 11C 0.8932
71 PJL 0.8932
72 1FD 0.8929
73 4FE 0.8927
74 0A1 0.8925
75 X1R 0.8923
76 DTY 0.8923
77 MZM 0.8922
78 36M 0.8921
79 EYJ 0.8917
80 7UC 0.8915
81 6FG 0.8915
82 CS2 0.8910
83 YIE 0.8909
84 RGP 0.8908
85 EYV 0.8904
86 5LD 0.8902
87 TZP 0.8901
88 PSJ 0.8900
89 8V8 0.8900
90 RYV 0.8897
91 S6P 0.8897
92 40F 0.8896
93 Y3L 0.8895
94 PPK 0.8892
95 9GB 0.8891
96 3W8 0.8891
97 ENW 0.8888
98 AES 0.8887
99 1X4 0.8884
100 N4E 0.8883
101 I2E 0.8883
102 GWM 0.8882
103 LLH 0.8880
104 QIV 0.8879
105 LAO 0.8877
106 EPE 0.8872
107 S24 0.8872
108 SOL 0.8868
109 GCO 0.8866
110 OOG 0.8860
111 4MB 0.8856
112 PRO GLY 0.8856
113 GB5 0.8854
114 YI6 0.8854
115 Z70 0.8852
116 MVH 0.8852
117 5OY 0.8850
118 DED 0.8848
119 IOP 0.8847
120 3VS 0.8845
121 GLO 0.8845
122 BL0 0.8844
123 G88 0.8844
124 2OR 0.8843
125 ABF 0.8841
126 GLY GLY GLY 0.8840
127 HLP 0.8839
128 RNO 0.8838
129 E1P 0.8838
130 54Z 0.8837
131 0F3 0.8834
132 4CM 0.8833
133 6ZX 0.8833
134 G6P 0.8832
135 PC 0.8832
136 4FP 0.8831
137 GGB 0.8830
138 2NP 0.8830
139 RP3 0.8830
140 GAE 0.8829
141 9J6 0.8827
142 AHN 0.8827
143 S7D 0.8824
144 5TO 0.8824
145 5OO 0.8824
146 EVF 0.8823
147 HXY 0.8822
148 EZL 0.8822
149 PAU 0.8820
150 KLS 0.8817
151 REL 0.8817
152 TAG 0.8812
153 IPE 0.8811
154 5O6 0.8811
155 3PO 0.8810
156 EE8 0.8810
157 6C4 0.8809
158 7O4 0.8805
159 IVL 0.8805
160 B41 0.8803
161 58X 0.8802
162 XRX 0.8801
163 SWX 0.8797
164 API 0.8796
165 P80 0.8795
166 ARG 0.8794
167 VC3 0.8792
168 D6P 0.8791
169 TOH 0.8789
170 EQW 0.8788
171 61M 0.8788
172 TMG 0.8784
173 MAJ 0.8783
174 M3L 0.8782
175 FPL 0.8781
176 EF0 0.8780
177 HCA 0.8780
178 5DS 0.8779
179 2QC 0.8778
180 KPC 0.8778
181 3W6 0.8776
182 FLC 0.8775
183 TYC 0.8774
184 A6P 0.8774
185 FIX 0.8773
186 RA7 0.8772
187 MF3 0.8770
188 GRF 0.8768
189 RP5 0.8767
190 KPA 0.8764
191 LGT 0.8761
192 HDL 0.8759
193 F1P 0.8758
194 TRP 0.8755
195 8SZ 0.8754
196 GB4 0.8749
197 KAP 0.8748
198 3W3 0.8746
199 CIT 0.8745
200 TYE 0.8742
201 KDG 0.8740
202 NPI 0.8738
203 ZYX 0.8738
204 8EU 0.8737
205 M1T 0.8737
206 HJ7 0.8735
207 JBZ 0.8734
208 RQD 0.8733
209 LFC 0.8733
210 DZA 0.8732
211 UN1 0.8732
212 SX2 0.8730
213 4BX 0.8726
214 DJN 0.8725
215 4AF 0.8724
216 CUW 0.8722
217 SOR 0.8721
218 ZZU 0.8719
219 Q04 0.8717
220 DLT 0.8717
221 3XR 0.8717
222 5DL 0.8715
223 EFF 0.8713
224 4BY 0.8713
225 11X 0.8713
226 80G 0.8710
227 CIR 0.8710
228 BSA 0.8708
229 TEG 0.8706
230 ICT 0.8703
231 27K 0.8702
232 DMA 0.8700
233 VFG 0.8699
234 KYN 0.8699
235 F4K 0.8698
236 MTL 0.8697
237 OQC 0.8696
238 ASF 0.8696
239 XOG 0.8695
240 E79 0.8690
241 NFZ 0.8689
242 IFG 0.8689
243 2BX 0.8688
244 HPO 0.8688
245 5GT 0.8681
246 LZ5 0.8680
247 BZQ 0.8677
248 M75 0.8677
249 GVA 0.8676
250 3VR 0.8675
251 XI7 0.8675
252 AEG 0.8674
253 R1P 0.8673
254 6C9 0.8670
255 4JC 0.8667
256 8U3 0.8664
257 ILO 0.8662
258 2UB 0.8662
259 7MW 0.8662
260 LTT 0.8658
261 3VW 0.8658
262 5XB 0.8655
263 ENG 0.8649
264 Y4L 0.8648
265 JF5 0.8647
266 XEN 0.8647
267 4CF 0.8647
268 3ZB 0.8644
269 FHC 0.8636
270 UNJ 0.8634
271 PPN 0.8633
272 HNK 0.8632
273 A6W 0.8632
274 OJD 0.8631
275 BGP 0.8631
276 NLG 0.8630
277 N9J 0.8622
278 MAH 0.8619
279 NGA 0.8618
280 P23 0.8618
281 JAH 0.8617
282 YF3 0.8617
283 64Z 0.8616
284 5TT 0.8615
285 A7Q 0.8615
286 P4F 0.8615
287 549 0.8614
288 OHJ 0.8612
289 C5A 0.8610
290 MES 0.8610
291 AOS 0.8609
292 DAR 0.8607
293 JFM 0.8604
294 A2G 0.8601
295 NMH 0.8599
296 HCT 0.8599
297 F1X 0.8597
298 7QD 0.8595
299 3EB 0.8594
300 JZA 0.8594
301 3TC 0.8591
302 AVO 0.8590
303 TA6 0.8590
304 YIP 0.8590
305 3QO 0.8588
306 GRQ 0.8585
307 1OH 0.8584
308 3VQ 0.8583
309 FZ0 0.8579
310 A3M 0.8579
311 2J3 0.8578
312 L14 0.8578
313 DI9 0.8577
314 Q06 0.8576
315 8D6 0.8575
316 1HS 0.8573
317 F90 0.8573
318 CSN 0.8573
319 QUS 0.8572
320 152 0.8570
321 2UZ 0.8567
322 M72 0.8564
323 XRS 0.8562
324 LL2 0.8562
325 KDO 0.8560
326 SEP 0.8560
327 X1P 0.8560
328 DY8 0.8560
329 F63 0.8559
330 F02 0.8559
331 FTV 0.8558
332 ENV 0.8557
333 S0A 0.8551
334 56D 0.8547
335 NFA 0.8544
336 M6P 0.8541
337 MPP 0.8540
338 4XF 0.8540
339 HNT 0.8526
340 NF3 0.8523
341 ALX 0.8521
342 PH3 0.8518
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4P6C; Ligand: RES; 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: 4p6c.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4P6C; Ligand: RES; 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: 4p6c.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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