Receptor
PDB id Resolution Class Description Source Keywords
2Q6M 1.25 Å EC: 2.4.2.36 CATALYTIC FRAGMENT OF CHOLIX TOXIN FROM VIBRIO CHOLERAE IN COMPLEX WITH THE PJ34 INHIBITOR VIBRIO CHOLERAE DOMAIN III (C-TERMINAL CATALYTIC DOMAIN) ALPHA-BETA COMPLEX TOXIN
Ref.: CHOLIX TOXIN, A NOVEL ADP-RIBOSYLATING FACTOR FROM VIBRIO CHOLERAE. J.BIOL.CHEM. V. 283 10671 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
P34 A:1001;
A:1002;
Valid;
Valid;
none;
none;
Kd = 0.51 uM
295.336 C17 H17 N3 O2 CN(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ESS 1.19 Å EC: 2.4.2.36 CATALYTIC FRAGMENT OF CHOLIX TOXIN FROM VIBRIO CHOLERAE IN C WITH THE 1,8-NAPHTHALIMIDE INHIBITOR VIBRIO CHOLERAE ADP-RIBOSYL TRANSFERASE DOMAIN III (C-TERMINAL CATALYTIC DOALPHA-BETA COMPLEX TOXIN TRANSFERASE TRANSFERASETOXIN
Ref.: YEAST AS A TOOL FOR CHARACTERIZING MONO-ADP-RIBOSYLTRANSFERASE TOXINS FEMS MICROBIOL.LETT. V. 300 97 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3NY6 - V30 C12 H15 N3 O3 S2 Cc1c(sc2c1....
2 3ESS ic50 = 411 nM 18N C12 H7 N O2 c1cc2cccc3....
3 2Q6M Kd = 0.51 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3NY6 - V30 C12 H15 N3 O3 S2 Cc1c(sc2c1....
2 3ESS ic50 = 411 nM 18N C12 H7 N O2 c1cc2cccc3....
3 2Q6M Kd = 0.51 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3NY6 - V30 C12 H15 N3 O3 S2 Cc1c(sc2c1....
2 3ESS ic50 = 411 nM 18N C12 H7 N O2 c1cc2cccc3....
3 2Q6M Kd = 0.51 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
4 1AER - TAD C20 H27 N7 O13 P2 S c1c(nc(s1)....
5 1XK9 Ki = 140 nM P34 C17 H17 N3 O2 CN(C)CC(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: P34; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 P34 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ESS; Ligand: 18N; Similar sites found: 192
This union binding pocket(no: 1) in the query (biounit: 3ess.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1LO8 4CA 0.02222 0.41998 None
2 3QXV MTX 0.01395 0.41588 1.5873
3 1U1F 183 0.01891 0.43654 1.73913
4 1U6R ADP 0.007702 0.42352 1.73913
5 2G5C NAD 0.02227 0.42158 1.73913
6 2C91 NAP 0.03012 0.41339 1.73913
7 1U9Q 186 0.01177 0.41681 1.86047
8 4DSU BZI 0.004556 0.413 2.1164
9 1LYX PGA 0.005555 0.42383 2.17391
10 1KKR 2AS 0.005706 0.41692 2.17391
11 4JEJ 1GP 0.0128 0.40771 2.17391
12 1JIL 485 0.02514 0.406 2.17391
13 1O9J NAD 0.04267 0.40464 2.17391
14 1HXD BTN 0.02267 0.40289 2.17391
15 5EWK P34 0.0000813 0.49227 2.5
16 1XHC FAD 0.01158 0.4388 2.6087
17 3TAO PGH 0.004828 0.4234 2.6087
18 5UAO FAD 0.03545 0.41473 2.6087
19 2BP1 NDP 0.03031 0.41379 2.6087
20 5C5H 4YB 0.02696 0.41193 2.6087
21 3DLA NXX 0.04362 0.40914 2.6087
22 5F7J ADE 0.005104 0.40911 2.6087
23 2VHJ ADP 0.02458 0.40558 2.6087
24 3OIX FMN 0.03037 0.40121 2.6087
25 3QH2 3NM 0.00743 0.41463 2.71493
26 2VDF OCT 0.001036 0.43909 3.04348
27 1FL2 FAD 0.0151 0.43863 3.04348
28 2RAB FAD 0.01696 0.43728 3.04348
29 2XIQ MLC 0.01074 0.43232 3.04348
30 1LQA NDP 0.01711 0.42781 3.04348
31 1QDS PGA 0.004601 0.42378 3.04348
32 4BI7 PGA 0.006423 0.41698 3.04348
33 4A0M NAD 0.02973 0.41432 3.04348
34 2VJM COA 0.02545 0.41257 3.04348
35 3SXF BK5 0.03801 0.40781 3.04348
36 3LGS ADE 0.006917 0.402 3.04348
37 5ETJ IM5 0.02433 0.4013 3.04348
38 1EX7 5GP 0.00278 0.43646 3.22581
39 4QRH 0O2 0.005322 0.44097 3.33333
40 1Q19 APC 0.001552 0.46764 3.47826
41 4ZH7 FUC GAL NAG GAL FUC 0.002194 0.44755 3.47826
42 3ICS FAD 0.009153 0.44598 3.47826
43 1UTJ ABN 0.01085 0.42526 3.47826
44 3G6K POP 0.02107 0.42051 3.47826
45 1TDF FAD 0.03965 0.41778 3.47826
46 3G6K FAD 0.02279 0.41685 3.47826
47 1YF4 CYS TYR PHE GLN ASN CYS PRO ARG GLY NH2 0.03495 0.40708 3.47826
48 5F7V GLC GLC GLC GLC 0.02415 0.40407 3.47826
49 3TEG DAH 0.02558 0.40176 3.47826
50 3NTY 5P3 0.01593 0.43627 3.91304
51 3NTY NAP 0.01535 0.43627 3.91304
52 2BTM PGA 0.002835 0.43547 3.91304
53 3GMB FAD 0.02437 0.42058 3.91304
54 1AFS NAP 0.01913 0.42012 3.91304
55 1D9I 00P 0.01788 0.41899 3.91304
56 2WE5 ADP 0.01148 0.41846 3.91304
57 2Y88 2ER 0.02823 0.41686 3.91304
58 1TRD PGH 0.006996 0.41646 3.91304
59 1SL3 170 0.01769 0.41469 3.91304
60 3H7U NAP 0.02995 0.41114 3.91304
61 1BC5 ACE ASN TRP GLU THR PHE 0.0115 0.40767 3.91304
62 3JU6 ANP 0.01047 0.4066 3.91304
63 1SBR VIB 0.01308 0.40008 3.91304
64 2FCR FMN 0.01416 0.41077 4.04624
65 2WN6 NDP 0.0002311 0.50547 4.34783
66 1CT9 AMP 0.002791 0.43844 4.34783
67 1ZUA TOL 0.02223 0.43762 4.34783
68 1ZUA NAP 0.02223 0.43762 4.34783
69 1PJS SAH 0.008203 0.43073 4.34783
70 3CV6 HXS 0.03427 0.41502 4.34783
71 3CV6 NAP 0.03654 0.4123 4.34783
72 1EB1 ZAL PRO MMO 0.03387 0.40849 4.34783
73 2PWY SAH 0.02547 0.40668 4.34783
74 1VP5 NAP 0.03139 0.40645 4.34783
75 4H03 NAD 0.0002665 0.40562 4.34783
76 4ANW O92 0.04652 0.40245 4.34783
77 1PQ7 ARG 0.01084 0.41653 4.46429
78 3FW4 CAQ 0.02822 0.4078 4.49438
79 1UYY BGC BGC 0.008403 0.41501 4.58015
80 4MSG 2C6 0.00000005672 0.73645 4.60829
81 5LYH 7B8 0.0000002447 0.40194 4.66321
82 4J3L AJ5 0.000000005324 0.75511 4.78261
83 3KJD 78P 0.00000004576 0.46838 4.78261
84 1G51 AMP 0.0007575 0.45792 4.78261
85 1PS9 FAD 0.007701 0.45153 4.78261
86 3NTD FAD 0.009158 0.44734 4.78261
87 1VRP ADP 0.007532 0.42413 4.78261
88 1K97 CIR 0.03038 0.41424 4.78261
89 1K97 ASP 0.03038 0.41424 4.78261
90 2P4S DIH 0.01325 0.41268 4.78261
91 4I8P NAD 0.04042 0.41016 4.78261
92 3EUF BAU 0.01689 0.40951 4.78261
93 2BJU IH4 0.03194 0.40752 4.78261
94 3JQ3 ADP 0.0143 0.40719 4.78261
95 1VMK GUN 0.009303 0.407 4.78261
96 4WOE ADP 0.007184 0.40205 4.78261
97 3A5Z KAA 0.04271 0.4013 4.78261
98 4F0E 0RU 0.0000001895 0.64621 5
99 1LSS NAD 0.01782 0.41444 5
100 3QPB URA 0.003272 0.4277 5.21739
101 2YBQ UP2 0.022 0.42192 5.21739
102 2YBQ SAH 0.009705 0.42192 5.21739
103 5MX4 HPA 0.004968 0.41982 5.21739
104 5X1M DHB 0.0303 0.41546 5.21739
105 3WG6 NDP 0.02389 0.41225 5.21739
106 5L2Z 70C 0.04386 0.40603 5.21739
107 4EUE NAI 0.04648 0.40321 5.21739
108 3BJE URA 0.009789 0.40265 5.21739
109 2F3R G5P 0.02648 0.41539 5.31401
110 2FLI DX5 0.01313 0.41664 5.45455
111 1EFY BZC 0.00000001748 0.51137 5.65217
112 3KL3 GCU 0.002755 0.43633 5.65217
113 4J56 FAD 0.02101 0.43026 5.65217
114 4PJT 2YQ 0.000000004721 0.42833 5.65217
115 5KJW 53C 0.003572 0.42577 5.65217
116 4B2Z P5S 0.03317 0.4181 5.65217
117 1VGR COA 0.04311 0.40302 5.65217
118 3R77 QLI 0.01985 0.40012 5.74163
119 1BVY FMN 0.01471 0.41803 5.75916
120 2J9D ADP 0.028 0.40164 5.88235
121 4YC0 5OF 0.00000001292 0.48524 6.08696
122 3LXD FAD 0.01252 0.43563 6.08696
123 3WQT ANP 0.008114 0.43133 6.08696
124 1N4W FAD 0.02579 0.42882 6.08696
125 1K27 MTM 0.01086 0.42313 6.08696
126 2AC7 ADN 0.0189 0.42217 6.08696
127 1EKO I84 0.04033 0.41373 6.08696
128 1EKO NAP 0.03906 0.41373 6.08696
129 5F7R GLC GLC 0.01716 0.40999 6.08696
130 4CTA ATP 0.02248 0.40808 6.08696
131 2HQM FAD 0.04952 0.40348 6.08696
132 2UZI GTP 0.02622 0.41099 6.14035
133 3WCZ NAP 0.008018 0.4413 6.16883
134 5WDR GNP 0.03856 0.40245 6.43275
135 4PAB THG 0.002779 0.45288 6.52174
136 3NT6 FAD 0.01455 0.43409 6.52174
137 5UL4 SAM 0.006517 0.42808 6.52174
138 4I9B 1KA 0.02933 0.40167 6.52174
139 1V9A SAH 0.01393 0.41014 6.69456
140 3O9L LPN 0.04697 0.41186 6.81818
141 3IHG FAD 0.02534 0.41163 6.95652
142 3SSO SAH 0.04572 0.4106 6.95652
143 2X3N FAD 0.03741 0.40786 6.95652
144 1V59 NAD 0.0175 0.40187 6.95652
145 3GD4 FAD 0.002286 0.48087 7.3913
146 2WQQ CSF 0.01219 0.41762 7.3913
147 3PT9 SAH 0.01141 0.41578 7.3913
148 2DT9 THR 0.009831 0.40742 7.3913
149 1OJZ NAD 0.00006699 0.53796 7.54717
150 4DA6 GA2 0.005508 0.4328 7.82609
151 1ZEM NAD 0.03374 0.40529 7.82609
152 3LF0 ATP 0.02928 0.40061 7.89474
153 3F8D FAD 0.02468 0.44215 8.26087
154 4FXQ G9L 0.0002387 0.48522 8.69565
155 1CBF SAH 0.01351 0.40941 8.69565
156 4FK7 P34 0.00001712 0.49863 8.73362
157 1OG1 TAD 0.000001568 0.63123 8.84956
158 2E5A LAQ 0.01157 0.43502 9.13043
159 2RDE C2E 0.005613 0.42861 9.13043
160 2C5S AMP 0.002328 0.40839 9.13043
161 3MJY FMN 0.04831 0.4002 9.13043
162 3MJY IJZ 0.04831 0.4002 9.13043
163 2A9K NAD 0.00002636 0.56625 9.41704
164 1GZF NAD 0.00005222 0.54762 9.95261
165 1GZF ADP 0.00004249 0.5476 9.95261
166 1GZF NIR 0.0001087 0.50826 9.95261
167 1DTP APU 0.0002635 0.5102 10
168 5BUK FAD 0.006953 0.4591 10.4348
169 3H0L ADP 0.007581 0.41535 10.6383
170 1I1E DM2 0.008078 0.41345 10.8696
171 4UUG PXG 0.02648 0.41044 11.3043
172 4GV4 MEJ 0.0000000004056 0.81807 11.7391
173 4Y24 TD2 0.01551 0.40403 12.3377
174 1YP4 ADP 0.02502 0.4005 12.6087
175 3CV7 NAP 0.0104 0.44422 13.0435
176 3CV7 C2U 0.01084 0.44422 13.0435
177 2EC9 24X 0.02394 0.40724 13.3333
178 1REQ DCA 0.03622 0.4149 13.4783
179 1VBJ NAP 0.04102 0.40221 13.5231
180 1LVG 5GP 0.01059 0.4205 13.6364
181 3Q87 SAM 0.02725 0.40015 14.1176
182 5LX6 78P 0.0000001503 0.6517 14.1361
183 4BUY F37 0.00000001178 0.76791 14.7826
184 1F8G NAD 0.02019 0.40927 14.7826
185 3DCM SAM 0.0239 0.40201 15.1042
186 1S4M LUM 0.01736 0.42389 15.2174
187 4HDQ GNP 0.03814 0.40237 15.3846
188 4UI8 IY5 0.000000007034 0.52585 16.6667
189 2G30 ALA ALA PHE 0.0002673 0.4456 16.9565
190 2DKH FAD 0.01896 0.4231 16.9565
191 4BVA NDP 0.04289 0.4037 16.9565
192 1N07 ADP 0.004648 0.44443 22.0859
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