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Receptor
PDB id Resolution Class Description Source Keywords
5N8V 1.55 Å NON-ENZYME: OTHER TARGETING THE PEX14-PEX5 INTERACTION BY SMALL MOLECULES PROV THERAPEUTIC ROUTES TO TREAT TRYPANOSOMIASES. TRYPANOSOMA BRUCEI BRUCEI TRYPANOSOMIASIS GLYCOSOME PROTEIN-PROTEIN INTERACTION INHISTRUCTURE-BASED DRUG DISCOVERY INHIBITOR SIGNALING PROTEI
Ref.: INHIBITORS OF PEX14 DISRUPT PROTEIN IMPORT INTO GLY AND KILL TRYPANOSOMA PARASITES. SCIENCE V. 355 1416 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL B:104;
A:106;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
BME B:103;
F:102;
D:104;
A:105;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
78.133 C2 H6 O S C(CS)...
SO4 A:103;
A:104;
B:102;
A:102;
D:103;
D:102;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
KZZ F:101;
D:101;
A:101;
B:101;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 0.207 uM
519.637 C32 H33 N5 O2 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5N8V 1.55 Å NON-ENZYME: OTHER TARGETING THE PEX14-PEX5 INTERACTION BY SMALL MOLECULES PROV THERAPEUTIC ROUTES TO TREAT TRYPANOSOMIASES. TRYPANOSOMA BRUCEI BRUCEI TRYPANOSOMIASIS GLYCOSOME PROTEIN-PROTEIN INTERACTION INHISTRUCTURE-BASED DRUG DISCOVERY INHIBITOR SIGNALING PROTEI
Ref.: INHIBITORS OF PEX14 DISRUPT PROTEIN IMPORT INTO GLY AND KILL TRYPANOSOMA PARASITES. SCIENCE V. 355 1416 2017
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5L87 Ki = 8.43 uM 6RD C28 H27 N5 O Cn1c2c(c(n....
2 5L8A Ki = 12.3 uM 6RB C28 H30 N4 O3 COc1ccc(c2....
3 5N8V Ki = 0.207 uM KZZ C32 H33 N5 O2 COc1ccc(c2....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5L87 Ki = 8.43 uM 6RD C28 H27 N5 O Cn1c2c(c(n....
2 5L8A Ki = 12.3 uM 6RB C28 H30 N4 O3 COc1ccc(c2....
3 5N8V Ki = 0.207 uM KZZ C32 H33 N5 O2 COc1ccc(c2....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5L87 Ki = 8.43 uM 6RD C28 H27 N5 O Cn1c2c(c(n....
2 5L8A Ki = 12.3 uM 6RB C28 H30 N4 O3 COc1ccc(c2....
3 5N8V Ki = 0.207 uM KZZ C32 H33 N5 O2 COc1ccc(c2....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KZZ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 KZZ 1 1
2 6RB 0.628319 0.923077
3 6RD 0.504065 0.8125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5N8V; Ligand: KZZ; Similar sites found with APoc: 300
This union binding pocket(no: 1) in the query (biounit: 5n8v.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 5UGW GSH None
3 5MT9 SRO None
4 5MT9 ARG None
5 2NNQ T4B None
6 4V1F BQ1 None
7 4B7P 9UN None
8 5W7B MYR None
9 1M2Z BOG None
10 6CHP F0Y None
11 5B4B LP5 None
12 4O4Z N2O None
13 4ZVV GN0 None
14 2GFD RDA None
15 4ZVV NAD None
16 1ZED PNP None
17 4F4P 0SB None
18 5CFT APC None
19 5CFT 51G None
20 1ZDU P3A None
21 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE None
22 5U98 1KX None
23 3FUR Z12 None
24 6D6L FY4 None
25 4F06 PHB None
26 6D28 NEC None
27 1BGQ RDC None
28 3BQD DAY None
29 4AZP A9M None
30 2HFN FMN None
31 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL None
32 6CB2 OLC None
33 3G08 FEE None
34 5J6A P46 None
35 3SFI 3SF None
36 2YI0 YI0 None
37 5DRB 5FJ None
38 4OYA 1VE None
39 2PX6 DH9 None
40 4CNK FAD None
41 1U3R 338 None
42 3EKK GS2 None
43 1NF8 BOG None
44 1UO5 PIH None
45 2P4Y C03 None
46 1YC4 43P None
47 2HFP NSI None
48 1PS9 FAD None
49 1K7L 544 None
50 3N7S 3N7 None
51 1FCZ 156 None
52 5X80 SAL None
53 3CYI ATP None
54 4DJA DLZ None
55 4DJA FAD None
56 2YJD YJD None
57 4Y30 49L None
58 5MW4 5JU None
59 3KPE TM3 None
60 4GFD 0YB None
61 5BVT PAM None
62 2ZAT NAP None
63 4A0S NAP None
64 2BHW NEX None
65 4NAT 2W5 None
66 2I0G I0G None
67 4DM8 REA None
68 4NAT ADP None
69 5HZ9 5M8 None
70 4EKQ NPO None
71 2GJ3 FAD None
72 2IDO TMP None
73 4KXL 6C6 None
74 5F1R 42O None
75 1M2Z DEX None
76 3OLL EST None
77 2GBB CIT None
78 5TO8 7FM None
79 3VHZ SOG None
80 3VHZ L2P GLC MAN SGA None
81 1TV5 N8E None
82 4HY1 19X None
83 4XB4 45D None
84 2IFB PLM None
85 5CHR 4NC None
86 4F4S EFO None
87 4WGF HX2 None
88 4H07 IPH None
89 2LBD REA None
90 4LA7 A1O None
91 1YYE 196 None
92 3D78 NBB None
93 4P6X HCY None
94 1H9G COA MYR None
95 1FM9 9CR None
96 2FTB OLA None
97 1C9K 5GP None
98 3QP4 HL0 None
99 1LEK GLU GLN TYR LYS PHE TYR SER VAL None
100 3KYO LYS LEU PRO ALA GLN PHE TYR ILE LEU None
101 2QO4 CHD None
102 5B25 4QJ None
103 5A8E XTK None
104 4WQ2 3SU None
105 5HZ5 65X None
106 4IAE 1DX None
107 2GJ5 VD3 None
108 1EU8 TRE None
109 1YRX FMN None
110 5L7G 6QE None
111 1ZEI CRS None
112 1OLM VTQ None
113 4OAS 2SW None
114 3GN8 DEX None
115 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN None
116 4JBI NDP None
117 1NPD NAD None
118 3GWN FAD None
119 2Y69 CHD 2.89855
120 4LY9 1YY 2.89855
121 4LY9 S6P 2.89855
122 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 2.89855
123 5Z84 CHD 2.89855
124 5W97 CHD 2.89855
125 1OGA GLY ILE LEU GLY PHE VAL PHE THR LEU 2.89855
126 5ZCO CHD 2.89855
127 5Z84 PGV 2.89855
128 2DYR PGV 2.89855
129 1M13 HYF 2.89855
130 5ZCO PGV 2.89855
131 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 4.34783
132 5APK 76E 4.34783
133 5T70 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 4.34783
134 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 4.34783
135 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 4.34783
136 4DE3 DN8 4.34783
137 5NTP 98E 4.34783
138 5NM7 GLY 4.34783
139 4R6W PC 4.34783
140 2CIX CEJ 4.34783
141 4WPF 3SN 4.34783
142 4UA3 COA 4.34783
143 5MEX SZZ 4.34783
144 5IXK 6EW 4.34783
145 5NKB 8ZT 4.34783
146 1N83 CLR 4.34783
147 4DDY DN6 4.34783
148 3RET PYR 4.34783
149 3RET SAL 4.34783
150 5NTW 98N 4.34783
151 6ESN BWE 4.34783
152 5HWO HMG 4.34783
153 1R6N 434 4.73934
154 6D5G FVD 5.7971
155 6D59 FVJ 5.7971
156 6BVM EBV 5.7971
157 6D56 FVM 5.7971
158 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 5.7971
159 6D5H FV7 5.7971
160 4URL XAM 5.7971
161 6BVK EAV 5.7971
162 6ARJ BW4 5.7971
163 6ARJ SAH 5.7971
164 6BVJ EAS 5.7971
165 3HY2 ATP 5.7971
166 4URX FK1 5.7971
167 3AHQ FAD 5.7971
168 5HH0 COA 5.7971
169 5HGZ ACO 5.7971
170 5FVJ ACO 5.7971
171 2CI0 1CM 5.7971
172 6BVL EBY 5.7971
173 1ECM TSA 5.7971
174 2D5X L35 7.24638
175 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 7.24638
176 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 7.24638
177 1YKD CMP 7.24638
178 2HKJ RDC 7.24638
179 3JZB 4HY 7.24638
180 3E70 GDP 7.24638
181 3NB0 G6P 7.24638
182 4QWT ACD 7.24638
183 5XJ7 87O 7.24638
184 5XK9 DMA 7.24638
185 3TGE TGE 7.24638
186 5MZI FYK 7.24638
187 1T8U UAP SGN IDS SGN 7.24638
188 1N9G NAP 7.24638
189 4WVO 3UZ 7.24638
190 3CEV ARG 7.24638
191 5XK9 GST 7.24638
192 1YUC EPH 8.69565
193 5IM3 DTP 8.69565
194 1M5B BN1 8.69565
195 5AZC PGT 8.69565
196 4UNR QZE 8.69565
197 6F6E PLM 8.69565
198 2QM9 TDZ 8.69565
199 1D1G MTX 8.69565
200 3WBG 2AN 8.69565
201 4A7W GTP 8.69565
202 1N1G BCP 8.69565
203 2Q8G AZX 8.69565
204 4OGQ 7PH 10.1449
205 1JGS SAL 10.1449
206 5C1M OLC 10.1449
207 5AEW BNL 10.1449
208 1N46 PFA 10.1449
209 2C78 PUL 10.1449
210 5LX9 OLB 10.1449
211 5C2H 4XU 10.1449
212 1M48 FRG 10.1449
213 3EWK FAD 10.1449
214 5LWY OLB 10.1449
215 3QWI NAP 10.1449
216 5UC4 83S 11.5942
217 5M36 9SZ 11.5942
218 1J78 OLA 11.5942
219 3QUZ QUV 11.5942
220 5M37 9SZ 11.5942
221 1SR7 MOF 11.5942
222 4XOQ F42 11.5942
223 4ZAL 4LR 11.5942
224 4ZAL FNR 11.5942
225 4KVL PLM 11.5942
226 3JRS A8S 11.5942
227 6AYI C3G 11.5942
228 1DTL BEP 13.0435
229 2E2R 2OH 13.0435
230 3EE4 MYR 13.0435
231 5OLZ T4E 13.0435
232 4G31 0WH 13.0435
233 6MVU K4V 13.0435
234 1TMX HGX 13.0435
235 3NC9 TR3 13.0435
236 1DB1 VDX 13.0435
237 5MBC FMN 13.0435
238 2GWH PCI 14.4928
239 1HBK MYR 14.4928
240 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 14.4928
241 3KMR EQN 14.4928
242 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 14.4928
243 6CGN DA 14.4928
244 3SCM LGN 14.4928
245 5OLK DTP 14.4928
246 4WO4 JLS 14.4928
247 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 14.4928
248 3K87 FAD 14.4928
249 1YP0 PEF 14.4928
250 5ISZ GLY ILE LEU GLY PHE VAL PHE THR LEU 14.4928
251 4RC8 STE 14.4928
252 3KMZ EQO 14.4928
253 1T0S BML 15.942
254 3WYJ H78 15.942
255 1G94 DAF GLC DAF GLC GLC 15.942
256 3GWT 066 15.942
257 3IPQ 965 15.942
258 3W54 RNB 15.942
259 5OHJ 9VE 15.942
260 1GJW GLC 17.3913
261 5G5W R8C 17.3913
262 3KP6 SAL 17.3913
263 3LN0 52B 17.3913
264 2Z7I 742 17.3913
265 3KFC 61X 17.3913
266 3P9T TCL 17.3913
267 3FAL LO2 17.3913
268 4KCF AKM 17.3913
269 2QE4 JJ3 17.3913
270 4TV1 36M 17.3913
271 3L0E G58 17.3913
272 5WGD EST 17.3913
273 2BJ4 OHT 17.3913
274 2HHP FLC 18.8406
275 1GEG GLC 18.8406
276 5DEY 59T 18.8406
277 2PID YSA 18.8406
278 1XX4 BAM 20.2899
279 1XVB 3BR 20.2899
280 5FJN FAD 20.2899
281 5FJN BE2 20.2899
282 1XVB BHL 20.2899
283 1XQP 8HG 21.7391
284 4OIV XX9 23.1884
285 3KDJ A8S 23.1884
286 1X0P FAD 24.6377
287 3RLF MAL 24.6377
288 2QA8 GEN 24.6377
289 1KZN CBN 24.6377
290 5DXE EST 24.6377
291 5LOF 70R 24.6377
292 2QZO KN1 24.6377
293 3ER9 3AT 27.5362
294 3OKI OKI 27.5362
295 2UW1 GVM 27.5362
296 3TDC 0EU 28.9855
297 4I90 CHT 30.4348
298 5JO1 6LM 30.4348
299 6DIO CIT 33.3333
300 2BCG GER 33.3333
Pocket No.: 2; Query (leader) PDB : 5N8V; Ligand: KZZ; Similar sites found with APoc: 55
This union binding pocket(no: 2) in the query (biounit: 5n8v.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5EW9 5VC None
2 3GZ9 D32 None
3 3RWP ABQ None
4 3KDU NKS None
5 1KJM ALA GLN PHE SER ALA SER ALA SER ARG None
6 4ORM FMN None
7 4ORM 2V6 None
8 4ORM ORO None
9 4YUS FMN None
10 4Y30 SAH None
11 3G5D 1N1 None
12 3D9F FAD None
13 3D9F N6C None
14 3G9E RO7 None
15 4DOO DAO None
16 4NB5 2JT None
17 1TIQ COA None
18 5K53 STE None
19 2YFB SIN None
20 4M8E 29V None
21 4PJT 2YQ None
22 1RZ0 FAD None
23 4ZGM 32M None
24 4B9E FAH None
25 5Z84 PEK 2.89855
26 5ZCO PEK 2.89855
27 2XMY CDK 4.34783
28 3G5N PB2 4.34783
29 5NI5 8YB 4.34783
30 5K52 OCD 4.34783
31 3Q2H QHF 4.34783
32 6D55 FWA 5.7971
33 6MPT C30 5.7971
34 4URN NOV 5.7971
35 4V24 GYR 7.24638
36 6F5W KG1 7.24638
37 3KRO IPE 7.24638
38 3KRO DST 7.24638
39 4QEK GLC 8.69565
40 5OCA 9QZ 8.69565
41 3UR0 SVR 8.69565
42 4F7E 0SH 10.1449
43 5C2H 4PX 10.1449
44 4I6G FAD 10.1449
45 4PGK Y69 11.5942
46 1ZPD CIT 11.5942
47 3IIS PID 13.0435
48 1SJD NPG 14.4928
49 4LZJ 22H 15.942
50 1XON PIL 15.942
51 4DK7 0KS 17.3913
52 5WL1 D3D 18.8406
53 5EK3 5PK 20.2899
54 1ZDT PEF 20.2899
55 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 20.2899
Pocket No.: 3; Query (leader) PDB : 5N8V; Ligand: KZZ; Similar sites found with APoc: 18
This union binding pocket(no: 3) in the query (biounit: 5n8v.bio4) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5EPO NAP None
2 1L0I PSR None
3 3EM0 CHD None
4 2IYG FMN None
5 1VI2 NAD None
6 3O26 NDP None
7 1NFQ NAI None
8 3A28 NAD None
9 2DYS PSC 2.89855
10 1EU1 MGD 5.7971
11 4OHU NAD 5.7971
12 4OHU 2TK 5.7971
13 1PFK ADP 5.7971
14 5EEH P9P 10.1449
15 6BMS PLM 11.5942
16 4YMU ARG 14.4928
17 4RW3 PLM 17.3913
18 1GEG NAD 18.8406
Pocket No.: 4; Query (leader) PDB : 5N8V; Ligand: KZZ; Similar sites found with APoc: 4
This union binding pocket(no: 4) in the query (biounit: 5n8v.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2CB8 MYA None
2 1Q7E MET 2.89855
3 5HYR EST 17.3913
4 3ZPG 5GP 18.8406
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