Receptor
PDB id Resolution Class Description Source Keywords
4zup 1.42 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF ACETYLPOLYAMINE AMIDOHYDROLASE FROM MYC RAMOSA IN COMPLEX WITH A HYDROXAMATE INHIBITOR MYCOPLANA RAMOSA ACETYLPOLYAMINE AMIDOHYDROLASE ARGINASE FOLD ENZYME-INHIBICOMPLEX POLYAMINE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: DESIGN, SYNTHESIS, AND EVALUATION OF POLYAMINE DEAC INHIBITORS, AND HIGH-RESOLUTION CRYSTAL STRUCTURES COMPLEXES WITH ACETYLPOLYAMINE AMIDOHYDROLASE. BIOCHEMISTRY V. 54 4692 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:402;
A:401;
B:401;
B:402;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
GOL A:406;
B:409;
A:409;
B:406;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
5XA B:405;
A:405;
 Valid;
Valid;
 none;
none;
 ic50 = 0.17 uM
132.161 C5 H12 N2 O2 C(CCN...
NO3 A:408;
B:407;
B:408;
A:407;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
62.005 N O3 [N+](...
K B:403;
A:403;
B:404;
A:404;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
39.098 K [K+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZUR 1.13 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF ACETYLPOLYAMINE AMIDOHYDROLASE FROM MYC RAMOSA IN COMPLEX WITH A HYDROXAMATE INHIBITOR MYCOPLANA RAMOSA ACETYLPOLYAMINE AMIDOHYDROLASE ARGINASE FOLD ENZYME-INHIBICOMPLEX POLYAMINE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: DESIGN, SYNTHESIS, AND EVALUATION OF POLYAMINE DEAC INHIBITORS, AND HIGH-RESOLUTION CRYSTAL STRUCTURES COMPLEXES WITH ACETYLPOLYAMINE AMIDOHYDROLASE. BIOCHEMISTRY V. 54 4692 2015
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 3Q9C - Q9C C9 H21 N3 O CC(=O)NCCC....
2 4ZUN ic50 = 26 uM SS9 C8 H20 N2 S C(CCNCCCN)....
3 4ZUM - FKS C10 H21 F3 N2 O2 C(CCC(C(F)....
4 3Q9B - B3N C16 H25 N3 O3 CN(C)c1ccc....
5 4ZUQ ic50 = 0.13 uM 6XA C6 H14 N2 O2 C(CCC(=O)N....
6 4ZUP ic50 = 0.17 uM 5XA C5 H12 N2 O2 C(CCN)CC(=....
7 3Q9E - SP5 C12 H28 N4 O CC(=O)NCCC....
8 4ZUO ic50 = 0.39 uM XS6 C9 H21 N3 O2 C(CCC(=O)N....
9 4ZUR ic50 = 0.068 uM 7XA C7 H16 N2 O2 C(CCCN)CCC....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 3Q9C - Q9C C9 H21 N3 O CC(=O)NCCC....
2 4ZUN ic50 = 26 uM SS9 C8 H20 N2 S C(CCNCCCN)....
3 4ZUM - FKS C10 H21 F3 N2 O2 C(CCC(C(F)....
4 3Q9B - B3N C16 H25 N3 O3 CN(C)c1ccc....
5 4ZUQ ic50 = 0.13 uM 6XA C6 H14 N2 O2 C(CCC(=O)N....
6 4ZUP ic50 = 0.17 uM 5XA C5 H12 N2 O2 C(CCN)CC(=....
7 3Q9E - SP5 C12 H28 N4 O CC(=O)NCCC....
8 4ZUO ic50 = 0.39 uM XS6 C9 H21 N3 O2 C(CCC(=O)N....
9 4ZUR ic50 = 0.068 uM 7XA C7 H16 N2 O2 C(CCCN)CCC....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 6PHT ic50 = 390 uM OKP C8 H21 B N2 O2 B(CCCCCNCC....
2 6PIC ic50 = 410 uM 6XA C6 H14 N2 O2 C(CCC(=O)N....
3 6PIA ic50 = 550 uM XS6 C9 H21 N3 O2 C(CCC(=O)N....
4 6PID ic50 = 380 uM OKS C8 H18 N2 O2 C(CCCC(=O)....
5 6PI1 ic50 = 160 uM B3N C16 H25 N3 O3 CN(C)c1ccc....
6 6PHZ ic50 = 350 uM FKS C10 H21 F3 N2 O2 C(CCC(C(F)....
7 6PHR ic50 = 160 uM SS9 C8 H20 N2 S C(CCNCCCN)....
8 3Q9C - Q9C C9 H21 N3 O CC(=O)NCCC....
9 4ZUN ic50 = 26 uM SS9 C8 H20 N2 S C(CCNCCCN)....
10 4ZUM - FKS C10 H21 F3 N2 O2 C(CCC(C(F)....
11 3Q9B - B3N C16 H25 N3 O3 CN(C)c1ccc....
12 4ZUQ ic50 = 0.13 uM 6XA C6 H14 N2 O2 C(CCC(=O)N....
13 4ZUP ic50 = 0.17 uM 5XA C5 H12 N2 O2 C(CCN)CC(=....
14 3Q9E - SP5 C12 H28 N4 O CC(=O)NCCC....
15 4ZUO ic50 = 0.39 uM XS6 C9 H21 N3 O2 C(CCC(=O)N....
16 4ZUR ic50 = 0.068 uM 7XA C7 H16 N2 O2 C(CCCN)CCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5XA; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 5XA 1 1
2 6XA 0.785714 0.971429
3 7XA 0.758621 0.944444
4 OKS 0.733333 0.944444
5 XS6 0.552632 0.85
6 SHH 0.4 0.652174
Similar Ligands (3D)
Ligand no: 1; Ligand: 5XA; Similar ligands found: 300
No: Ligand Similarity coefficient
1 3OL 0.9857
2 3OM 0.9857
3 BHH 0.9852
4 NTU 0.9681
5 MLZ 0.9644
6 AG2 0.9563
7 OCT 0.9554
8 650 0.9547
9 HTX 0.9531
10 HPN 0.9525
11 LYS 0.9513
12 7C3 0.9512
13 BHL 0.9456
14 BHL BHL 0.9456
15 PG0 0.9432
16 DAV 0.9427
17 16D 0.9417
18 MEQ 0.9411
19 AE3 0.9408
20 6NA 0.9400
21 K6V 0.9391
22 SSB 0.9389
23 GLY ALA 0.9382
24 OYA 0.9378
25 ORN 0.9376
26 SHO 0.9374
27 KQY 0.9371
28 HE4 0.9367
29 VKC 0.9364
30 AL0 0.9359
31 ACA 0.9359
32 GLU 0.9337
33 DLY 0.9336
34 PG3 0.9327
35 AKG 0.9326
36 EOU 0.9325
37 MET 0.9315
38 7BC 0.9301
39 HCS 0.9297
40 NWH 0.9296
41 SHV 0.9295
42 GUA 0.9292
43 NLE 0.9291
44 N6C 0.9283
45 SIN 0.9281
46 ONH 0.9279
47 XUL 0.9279
48 OEG 0.9271
49 LYN 0.9265
50 FUM 0.9263
51 NMH 0.9261
52 PEA 0.9261
53 GRQ 0.9249
54 MHN 0.9234
55 GLY GLY 0.9227
56 PEL 0.9220
57 13P 0.9219
58 SHF 0.9218
59 ENW 0.9214
60 NSD 0.9207
61 AHN 0.9205
62 BNF 0.9201
63 2HG 0.9201
64 OCA 0.9199
65 49F 0.9198
66 OC9 0.9194
67 5FX 0.9194
68 RBL 0.9188
69 PGH 0.9188
70 0VT 0.9182
71 Q9Z 0.9178
72 GOJ 0.9176
73 UN1 0.9175
74 IXW 0.9173
75 2EH 0.9169
76 SD4 0.9167
77 OOG 0.9167
78 HP6 0.9166
79 HX2 0.9163
80 G3P 0.9159
81 GLN 0.9155
82 3HG 0.9155
83 OKG 0.9154
84 64Z 0.9153
85 DQY 0.9151
86 OGA 0.9145
87 S8V 0.9145
88 1SH 0.9143
89 TCA 0.9138
90 ABU 0.9137
91 3YP 0.9136
92 HIS 0.9136
93 KMT 0.9129
94 8SZ 0.9124
95 LEA 0.9117
96 O8Y 0.9116
97 1H1 0.9115
98 DGL 0.9113
99 CUW 0.9108
100 URP 0.9107
101 FOM 0.9102
102 G3H 0.9102
103 GP9 0.9100
104 HSO 0.9092
105 DE5 0.9087
106 O45 0.9085
107 3H2 0.9075
108 6JN 0.9073
109 HE2 0.9071
110 SPD 0.9070
111 268 0.9068
112 YIV 0.9067
113 1GP 0.9067
114 S2G 0.9064
115 PRA 0.9064
116 SSN 0.9063
117 N4B 0.9060
118 NYL 0.9059
119 98J 0.9058
120 URO 0.9055
121 MSE 0.9052
122 HOC 0.9047
123 4SD 0.9046
124 XYL 0.9045
125 266 0.9042
126 NF3 0.9041
127 011 0.9041
128 7OD 0.9039
129 1KA 0.9035
130 R9M 0.9033
131 HY1 0.9033
132 SLZ 0.9032
133 9J3 0.9031
134 OHJ 0.9026
135 PO6 0.9025
136 MHO 0.9025
137 3SS 0.9025
138 DHI 0.9024
139 RB5 0.9021
140 KMH 0.9018
141 2CO 0.9017
142 CXF 0.9016
143 2IT 0.9013
144 DGN 0.9012
145 4LR 0.8998
146 XIZ 0.8995
147 CCU 0.8995
148 XRG 0.8983
149 DIR 0.8980
150 MUC 0.8979
151 FXY 0.8976
152 DHM 0.8975
153 HSM 0.8974
154 9ON 0.8970
155 LTL 0.8969
156 HGA 0.8965
157 MED 0.8965
158 GGL 0.8965
159 HYA 0.8964
160 A8C 0.8963
161 FAN 0.8962
162 PBN 0.8951
163 2FM 0.8947
164 258 0.8946
165 TAG 0.8944
166 HCI 0.8943
167 DZA 0.8943
168 ENV 0.8939
169 ONL 0.8936
170 AJ3 0.8935
171 B3M 0.8931
172 QDK 0.8930
173 B40 0.8929
174 ODI 0.8928
175 PBA 0.8924
176 LNO 0.8919
177 CLT 0.8919
178 XLS 0.8914
179 GVA 0.8911
180 0L1 0.8908
181 NNH 0.8907
182 PHE 0.8903
183 CCE 0.8903
184 264 0.8902
185 HC4 0.8900
186 11C 0.8898
187 M45 0.8897
188 BPW 0.8895
189 GPJ 0.8892
190 HL4 0.8887
191 MPJ 0.8886
192 LT1 0.8885
193 YPN 0.8884
194 IP8 0.8881
195 CHH 0.8880
196 J9N 0.8876
197 LDP 0.8874
198 AT3 0.8870
199 GPF 0.8869
200 ARG 0.8867
201 BHU 0.8861
202 4TB 0.8860
203 3S5 0.8860
204 FK8 0.8858
205 CCD 0.8858
206 ROR 0.8852
207 H95 0.8838
208 NM3 0.8838
209 K7M 0.8835
210 MPV 0.8830
211 42J 0.8830
212 I38 0.8819
213 TEG 0.8817
214 P80 0.8815
215 CEE 0.8814
216 SEP 0.8807
217 HPP 0.8802
218 AEF 0.8801
219 SKJ 0.8799
220 RNT 0.8798
221 MLY 0.8796
222 1DU 0.8795
223 CXP 0.8794
224 ACH 0.8783
225 PPY 0.8778
226 PKU 0.8773
227 1CO 0.8770
228 SOL 0.8769
229 271 0.8766
230 B3U 0.8764
231 263 0.8764
232 1X4 0.8763
233 7UC 0.8760
234 X1R 0.8759
235 KDG 0.8759
236 MEV 0.8757
237 PPT 0.8756
238 OPE 0.8756
239 HNE 0.8749
240 EHM 0.8747
241 D10 0.8746
242 IHG 0.8746
243 FOC 0.8746
244 9GB 0.8745
245 NM2 0.8743
246 S0W 0.8741
247 YRL 0.8738
248 8EW 0.8736
249 9X6 0.8736
250 RTK 0.8733
251 TIH 0.8733
252 4FA 0.8730
253 LPK 0.8729
254 DI6 0.8725
255 DPN 0.8721
256 3GZ 0.8721
257 3LR 0.8716
258 SOR 0.8716
259 P81 0.8715
260 ILO 0.8706
261 SME 0.8705
262 152 0.8698
263 OTR 0.8697
264 AEG 0.8697
265 4HP 0.8680
266 GGB 0.8678
267 RNS 0.8668
268 2FT 0.8667
269 I3E 0.8663
270 NPI 0.8663
271 HIC 0.8661
272 AOS 0.8660
273 PML 0.8660
274 N9J 0.8659
275 PSJ 0.8658
276 MAH 0.8658
277 3QM 0.8654
278 PC 0.8648
279 FUD 0.8648
280 NFA 0.8635
281 RB0 0.8633
282 LVD 0.8633
283 HDH 0.8631
284 CIR 0.8629
285 AOT 0.8625
286 A20 0.8624
287 JZ7 0.8617
288 PH3 0.8615
289 LUQ 0.8612
290 HHI 0.8611
291 KPA 0.8599
292 GLO 0.8596
293 4LW 0.8589
294 HBU 0.8588
295 EXY 0.8588
296 KNA 0.8571
297 E4P 0.8570
298 MF3 0.8556
299 4LV 0.8545
300 DDK 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZUR; Ligand: 7XA; 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: 4zur.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4ZUR; Ligand: 7XA; 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: 4zur.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
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