Receptor
PDB id Resolution Class Description Source Keywords
1NA0 1.6 Å NON-ENZYME: OTHER DESIGN OF STABLE ALPHA-HELICAL ARRAYS FROM AN IDEALIZED TPR UNIDENTIFIED DESIGN TPR DE NOVO PROTEIN
Ref.: DESIGN OF STABLE ALPHA-HELICAL ARRAYS FROM AN IDEAL MOTIF STRUCTURE V. 11 497 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT B:207;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CL B:300;
Invalid;
none;
submit data
35.453 Cl [Cl-]
IPT B:200;
B:206;
Valid;
Valid;
none;
none;
submit data
238.301 C9 H18 O5 S CC(C)...
MG B:386;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
NA B:320;
B:435;
Invalid;
Invalid;
none;
none;
submit data
22.99 Na [Na+]
PB A:275;
A:278;
B:274;
B:276;
B:277;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
207.2 Pb [Pb+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NA0 1.6 Å NON-ENZYME: OTHER DESIGN OF STABLE ALPHA-HELICAL ARRAYS FROM AN IDEALIZED TPR UNIDENTIFIED DESIGN TPR DE NOVO PROTEIN
Ref.: DESIGN OF STABLE ALPHA-HELICAL ARRAYS FROM AN IDEAL MOTIF STRUCTURE V. 11 497 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 1NA0 - IPT C9 H18 O5 S CC(C)S[C@H....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 1NA0 - IPT C9 H18 O5 S CC(C)S[C@H....
2 1NA3 - IPT C9 H18 O5 S CC(C)S[C@H....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 1NA0 - IPT C9 H18 O5 S CC(C)S[C@H....
2 1NA3 - IPT C9 H18 O5 S CC(C)S[C@H....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IPT; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 IPT 1 1
2 YIO GAL 0.552632 0.810811
3 U2A BGC 0.433962 0.775
4 MSX MAN 0.431373 0.815789
5 HTG 0.423077 0.72093
6 SOG 0.415094 0.72093
7 SGC BGC 0.411765 0.789474
8 Z4R MAN 0.4 0.775
9 PTQ 0.4 0.810811
10 U1Y BGC 0.4 0.775
Similar Ligands (3D)
Ligand no: 1; Ligand: IPT; Similar ligands found: 297
No: Ligand Similarity coefficient
1 NBG 0.9446
2 CR1 0.9366
3 9GP 0.9366
4 G1P 0.9349
5 RGG 0.9238
6 YO5 0.9198
7 4XY 0.9194
8 GL1 0.9189
9 692 0.9144
10 NBV 0.9142
11 HPT 0.9135
12 MBG 0.9129
13 15A 0.9111
14 KFN 0.9104
15 56N 0.9100
16 MIG 0.9096
17 GRX 0.9066
18 KDM 0.9064
19 JR2 0.9058
20 CKU 0.9038
21 KDN 0.9018
22 JTH 0.9014
23 CRB 0.9005
24 OKM 0.9002
25 9FQ 0.9002
26 GOX 0.8998
27 AY4 0.8991
28 PLP 0.8990
29 1X8 0.8985
30 TQU 0.8984
31 N7I 0.8975
32 SRO 0.8965
33 AX3 0.8958
34 GI3 0.8957
35 4GP 0.8954
36 ESI 0.8951
37 CCV 0.8949
38 7I2 0.8944
39 9KH 0.8941
40 IBM 0.8939
41 1X7 0.8938
42 DNC 0.8936
43 8XQ 0.8933
44 CIY 0.8931
45 EMZ 0.8931
46 K3Q 0.8927
47 C9E 0.8925
48 XH2 0.8914
49 7NU 0.8914
50 B4O 0.8912
51 KG1 0.8909
52 P84 0.8903
53 IJZ 0.8901
54 S7B 0.8900
55 TWO 0.8896
56 CIP 0.8892
57 SYR 0.8890
58 KTW 0.8879
59 5OF 0.8875
60 BGC 0.8874
61 512 0.8871
62 CKX 0.8869
63 IPD 0.8869
64 AEH 0.8869
65 4KL 0.8867
66 57O 0.8867
67 H7Y 0.8864
68 8GK 0.8864
69 3RI 0.8861
70 AS3 0.8860
71 S3P 0.8860
72 S3C 0.8860
73 QZ8 0.8858
74 SG2 0.8854
75 2JK 0.8850
76 BDP 0.8849
77 FOT 0.8849
78 F52 0.8847
79 VXX 0.8846
80 NQH 0.8840
81 A1Y 0.8837
82 GC2 0.8836
83 878 0.8816
84 C2U 0.8813
85 96R 0.8813
86 LIP 0.8813
87 8WZ 0.8813
88 EYM 0.8810
89 KLK 0.8809
90 NPL 0.8809
91 4AV 0.8809
92 CSN 0.8809
93 YTX 0.8808
94 NPA 0.8808
95 GTL 0.8805
96 G6P 0.8804
97 EYA 0.8803
98 6DP 0.8803
99 AC2 0.8802
100 QMS 0.8802
101 7WR 0.8802
102 XQI 0.8800
103 GCB 0.8798
104 I4D 0.8797
105 67X 0.8796
106 8NX 0.8796
107 BK9 0.8796
108 1FF 0.8794
109 54X 0.8793
110 A9O 0.8793
111 GCU 0.8792
112 64C 0.8791
113 8G6 0.8791
114 BY5 0.8791
115 UFO 0.8791
116 EV0 0.8790
117 NTF 0.8789
118 GLC 0.8788
119 463 0.8787
120 AIN 0.8787
121 61M 0.8786
122 2CZ 0.8786
123 PRZ 0.8784
124 STT 0.8783
125 DK1 0.8783
126 BCK 0.8782
127 KDO 0.8779
128 EOL 0.8778
129 7ME 0.8777
130 PXL 0.8776
131 KIB 0.8776
132 3Y7 0.8772
133 6HP 0.8769
134 8S0 0.8768
135 SNY 0.8767
136 GT0 0.8765
137 O2Y 0.8764
138 28S 0.8763
139 HNQ 0.8761
140 XFE 0.8761
141 E35 0.8760
142 ONR 0.8760
143 6J9 0.8758
144 GCS 0.8758
145 W8G 0.8757
146 AMG 0.8754
147 BGP 0.8752
148 505 0.8751
149 BG6 0.8749
150 G3F 0.8748
151 OSB 0.8748
152 LGC 0.8747
153 9F8 0.8744
154 JP2 0.8742
155 MUR 0.8740
156 4NO 0.8740
157 JAA 0.8740
158 V55 0.8739
159 AM1 0.8739
160 0FK 0.8736
161 DNF 0.8736
162 V1T 0.8736
163 3MG 0.8729
164 6Q3 0.8729
165 4R1 0.8729
166 FF2 0.8727
167 25O 0.8726
168 SHG 0.8721
169 0F9 0.8720
170 MYI 0.8719
171 DC5 0.8719
172 I6G 0.8718
173 EVA 0.8717
174 209 0.8717
175 0W1 0.8716
176 XQK 0.8714
177 5GL 0.8714
178 HHT 0.8713
179 67Y 0.8713
180 JF1 0.8712
181 TSS 0.8712
182 GHM 0.8711
183 TA6 0.8711
184 61O 0.8708
185 NAG 0.8707
186 M3Q 0.8704
187 2D3 0.8701
188 55D 0.8693
189 T6Z 0.8691
190 M6D 0.8690
191 RVE 0.8690
192 X0W 0.8690
193 VNL 0.8689
194 YIO 0.8688
195 NLA 0.8687
196 M6Z 0.8686
197 FER 0.8683
198 2V0 0.8681
199 NIG 0.8680
200 KED 0.8677
201 4XV 0.8677
202 GAL 0.8676
203 OMD 0.8670
204 FHN 0.8669
205 GJK 0.8669
206 IL5 0.8668
207 F6P 0.8667
208 7ZC 0.8664
209 UAN 0.8664
210 4ME 0.8663
211 8WT 0.8663
212 TNF 0.8662
213 K3Y 0.8661
214 HHS 0.8661
215 APS 0.8660
216 7MX 0.8658
217 94E 0.8657
218 8HC 0.8657
219 NTZ 0.8657
220 JYT 0.8656
221 AED 0.8654
222 M6P 0.8653
223 9FE 0.8652
224 NCV 0.8650
225 AMR 0.8649
226 774 0.8648
227 RD4 0.8645
228 3R6 0.8644
229 977 0.8643
230 9PY 0.8640
231 K25 0.8639
232 P20 0.8636
233 2K8 0.8632
234 ICT 0.8631
235 SYA 0.8631
236 2KU 0.8630
237 6R8 0.8627
238 M4B 0.8626
239 64E 0.8625
240 CX4 0.8622
241 TFU 0.8619
242 2J9 0.8618
243 ZYQ 0.8611
244 JUO 0.8610
245 PA5 0.8607
246 B2J 0.8607
247 FLV 0.8607
248 8VE 0.8605
249 GO8 0.8605
250 HJ8 0.8605
251 NVU 0.8605
252 2SX 0.8602
253 4XS 0.8600
254 SLC 0.8596
255 LF5 0.8594
256 JF2 0.8591
257 ET0 0.8591
258 1QP 0.8590
259 F5C 0.8589
260 VC2 0.8589
261 N88 0.8588
262 2H5 0.8588
263 XD9 0.8586
264 GP1 0.8586
265 8NB 0.8583
266 3N4 0.8583
267 PMP 0.8579
268 1SS 0.8574
269 IOS 0.8574
270 5RO 0.8573
271 5PX 0.8571
272 NGO 0.8570
273 CP7 0.8570
274 GLY LEU 0.8569
275 PH2 0.8568
276 XM5 0.8567
277 GTR 0.8566
278 1QV 0.8565
279 15L 0.8564
280 BMA 0.8562
281 SQP 0.8561
282 4A5 0.8559
283 6NZ 0.8559
284 FXH 0.8553
285 GIM 0.8552
286 AEZ 0.8551
287 H5B 0.8550
288 7M6 0.8549
289 49N 0.8548
290 1XA 0.8546
291 2LY 0.8543
292 BPS 0.8541
293 89J 0.8532
294 EJZ 0.8527
295 60Q 0.8526
296 5F5 0.8519
297 A9P 0.8508
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NA0; Ligand: IPT; 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: 1na0.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1NA0; Ligand: IPT; 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: 1na0.bio2) has 4 residues
No: Leader PDB Ligand Sequence Similarity
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