Receptor
PDB id Resolution Class Description Source Keywords
1tf9 1.3 Å EC: 3.4.11.- STREPTOMYCES GRISEUS AMINOPEPTIDASE COMPLEXED WITH P-IODO-L- PHENYLALANINE STREPTOMYCES GRISEUS DOUBLE-ZINC METALLOPROTEINASE CALCIUM ACTIVATION PROTEIN- INHIBITOR COMPLEX HYDROLASE
Ref.: BINDING OF INHIBITORY AROMATIC AMINO ACIDS TO STREPTOMYCES GRISEUS AMINOPEPTIDASE. ACTA CRYSTALLOGR.,SECT.D V. 60 1738 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:905;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
PHI A:913;
Valid;
none;
Ki = 0.92 mM
291.086 C9 H10 I N O2 c1cc(...
ZN A:901;
A:902;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TF9 1.3 Å EC: 3.4.11.- STREPTOMYCES GRISEUS AMINOPEPTIDASE COMPLEXED WITH P-IODO-L- PHENYLALANINE STREPTOMYCES GRISEUS DOUBLE-ZINC METALLOPROTEINASE CALCIUM ACTIVATION PROTEIN- INHIBITOR COMPLEX HYDROLASE
Ref.: BINDING OF INHIBITORY AROMATIC AMINO ACIDS TO STREPTOMYCES GRISEUS AMINOPEPTIDASE. ACTA CRYSTALLOGR.,SECT.D V. 60 1738 2004
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1TF9 Ki = 0.92 mM PHI C9 H10 I N O2 c1cc(ccc1C....
2 1F2P Ki = 12.7 mM PHE C9 H11 N O2 c1ccc(cc1)....
3 1TF8 Ki = 5.44 mM TRP C11 H12 N2 O2 c1ccc2c(c1....
4 1F2O Ki = 12.4 mM LEU C6 H13 N O2 CC(C)C[C@@....
5 1TKF - DTR C11 H12 N2 O2 c1ccc2c(c1....
6 1QQ9 Ki = 8.7 mM MET C5 H11 N O2 S CSCC[C@@H]....
7 1TKH - DPN C9 H11 N O2 c1ccc(cc1)....
8 1TKJ - MED C5 H11 N O2 S CSCC[C@H](....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1TF9 Ki = 0.92 mM PHI C9 H10 I N O2 c1cc(ccc1C....
2 1F2P Ki = 12.7 mM PHE C9 H11 N O2 c1ccc(cc1)....
3 1TF8 Ki = 5.44 mM TRP C11 H12 N2 O2 c1ccc2c(c1....
4 1F2O Ki = 12.4 mM LEU C6 H13 N O2 CC(C)C[C@@....
5 1TKF - DTR C11 H12 N2 O2 c1ccc2c(c1....
6 1QQ9 Ki = 8.7 mM MET C5 H11 N O2 S CSCC[C@@H]....
7 1TKH - DPN C9 H11 N O2 c1ccc(cc1)....
8 1TKJ - MED C5 H11 N O2 S CSCC[C@H](....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1TF9 Ki = 0.92 mM PHI C9 H10 I N O2 c1cc(ccc1C....
2 1F2P Ki = 12.7 mM PHE C9 H11 N O2 c1ccc(cc1)....
3 1TF8 Ki = 5.44 mM TRP C11 H12 N2 O2 c1ccc2c(c1....
4 1F2O Ki = 12.4 mM LEU C6 H13 N O2 CC(C)C[C@@....
5 1TKF - DTR C11 H12 N2 O2 c1ccc2c(c1....
6 1QQ9 Ki = 8.7 mM MET C5 H11 N O2 S CSCC[C@@H]....
7 1TKH - DPN C9 H11 N O2 c1ccc(cc1)....
8 1TKJ - MED C5 H11 N O2 S CSCC[C@H](....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PHI; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 PHI 1 1
2 DTY 0.615385 0.741935
3 TYR 0.615385 0.741935
4 PFF 0.6 0.928571
5 4BF 0.6 0.928571
6 0A1 0.571429 0.676471
7 7N8 0.571429 0.621622
8 4AF 0.571429 0.709677
9 ISA 0.560976 0.689655
10 4CF 0.55814 0.733333
11 DPN 0.55 0.814815
12 PHE 0.55 0.814815
13 TFQ 0.545455 0.774194
14 33S 0.5 1
15 PBF 0.489796 0.6875
16 IYR 0.489362 0.818182
17 DAH 0.456522 0.638889
18 2LT 0.434783 0.742857
19 NAL 0.431373 0.766667
20 YOF 0.428571 0.764706
21 TYC 0.409091 0.628571
Similar Ligands (3D)
Ligand no: 1; Ligand: PHI; Similar ligands found: 366
No: Ligand Similarity coefficient
1 ENO 0.9809
2 TYE 0.9561
3 HFA 0.9550
4 EQW 0.9550
5 E0O 0.9527
6 S0W 0.9524
7 EN1 0.9521
8 HWD 0.9478
9 AOT 0.9454
10 AHC 0.9447
11 SOJ 0.9445
12 F90 0.9444
13 PH3 0.9431
14 HC4 0.9421
15 HIC 0.9420
16 PPT 0.9406
17 BNL 0.9402
18 NFA 0.9399
19 PPY 0.9384
20 C82 0.9381
21 HPP 0.9372
22 HXY 0.9361
23 0A9 0.9358
24 MMS 0.9347
25 RQD 0.9344
26 HIS 0.9339
27 S2P 0.9315
28 56D 0.9308
29 P81 0.9306
30 R9J 0.9299
31 M74 0.9289
32 2UB 0.9284
33 CFA 0.9283
34 DHC 0.9283
35 CPZ 0.9276
36 BRH 0.9259
37 B40 0.9259
38 SNU 0.9254
39 SHI 0.9249
40 HCI 0.9248
41 N9J 0.9237
42 PO6 0.9210
43 3QO 0.9208
44 4LW 0.9206
45 M6H 0.9203
46 92G 0.9189
47 CWD 0.9188
48 HF2 0.9184
49 IC9 0.9177
50 MSR 0.9173
51 BPW 0.9172
52 IWD 0.9171
53 HNL 0.9170
54 4LV 0.9168
55 FWD 0.9167
56 BWD 0.9162
57 FHC 0.9161
58 FTV 0.9161
59 J4K 0.9157
60 HJH 0.9155
61 DYT 0.9153
62 TIH 0.9153
63 P7Y 0.9151
64 CH8 0.9143
65 CXH 0.9132
66 PCS 0.9127
67 Y4L 0.9127
68 4FP 0.9123
69 R2P 0.9122
70 TCA 0.9113
71 C1M 0.9113
72 6ZX 0.9112
73 4HP 0.9111
74 2B4 0.9110
75 XIZ 0.9109
76 PMF 0.9106
77 S0F 0.9103
78 5OO 0.9102
79 YPN 0.9098
80 QH3 0.9093
81 5LA 0.9073
82 ARG 0.9073
83 TYL 0.9073
84 F4K 0.9072
85 TMG 0.9068
86 HHI 0.9064
87 UN1 0.9064
88 FK8 0.9062
89 DHI 0.9058
90 9B3 0.9058
91 50C 0.9056
92 GWM 0.9056
93 K7M 0.9053
94 YIE 0.9050
95 LVD 0.9050
96 IPO 0.9049
97 NFM 0.9048
98 P58 0.9046
99 LO1 0.9046
100 GT4 0.9043
101 36Y 0.9042
102 AMQ 0.9041
103 FPL 0.9040
104 AEG 0.9039
105 J0Z 0.9039
106 YI6 0.9039
107 PBA 0.9037
108 ALE 0.9036
109 80G 0.9032
110 Q04 0.9025
111 C53 0.9023
112 HNK 0.9020
113 MJ5 0.9014
114 N2Y 0.9012
115 BNF 0.9008
116 JAH 0.9007
117 E3X 0.9007
118 6SD 0.9007
119 1Z6 0.9002
120 URO 0.9000
121 B3U 0.8996
122 7UZ 0.8995
123 HX8 0.8990
124 BPY 0.8985
125 AWE 0.8978
126 SWX 0.8977
127 ERZ 0.8977
128 GB5 0.8977
129 SYC 0.8972
130 HX4 0.8970
131 4MP 0.8964
132 3VW 0.8963
133 PRA 0.8963
134 9VQ 0.8961
135 MP5 0.8955
136 HL4 0.8955
137 TRP 0.8952
138 4PN 0.8948
139 CS2 0.8945
140 NCT 0.8945
141 HSO 0.8943
142 N4B 0.8938
143 A5E 0.8937
144 3QM 0.8936
145 61M 0.8935
146 6FZ 0.8934
147 F06 0.8933
148 3YP 0.8933
149 1PS 0.8932
150 HHH 0.8929
151 Q9Z 0.8927
152 QUS 0.8925
153 B85 0.8925
154 CXP 0.8921
155 L13 0.8918
156 P80 0.8918
157 3NF 0.8917
158 8U3 0.8914
159 SOR 0.8914
160 AKG 0.8912
161 5TT 0.8912
162 PPN 0.8910
163 1FD 0.8908
164 K80 0.8906
165 XCG 0.8905
166 1L5 0.8901
167 2HC 0.8901
168 5WZ 0.8900
169 54E 0.8899
170 2QC 0.8895
171 BY5 0.8895
172 DIR 0.8893
173 BVS 0.8892
174 TB8 0.8891
175 HNH 0.8891
176 3PG 0.8890
177 OHJ 0.8890
178 5O6 0.8890
179 XDK 0.8888
180 JZA 0.8888
181 FMQ 0.8887
182 3C4 0.8887
183 F4E 0.8885
184 TOH 0.8885
185 GB4 0.8885
186 XRX 0.8884
187 LTN 0.8884
188 1BN 0.8882
189 ZEC 0.8879
190 HPS 0.8879
191 PTU 0.8874
192 PF1 0.8873
193 GZ2 0.8871
194 AMR 0.8871
195 TZF 0.8870
196 MES 0.8868
197 LSQ 0.8868
198 M2E 0.8866
199 SBK 0.8865
200 UA5 0.8859
201 4Z9 0.8859
202 363 0.8854
203 LLH 0.8853
204 7R4 0.8852
205 X48 0.8852
206 PIM 0.8850
207 A7Q 0.8850
208 36M 0.8849
209 YF3 0.8849
210 THU 0.8841
211 CTE 0.8841
212 RVE 0.8840
213 OOG 0.8839
214 S0D 0.8838
215 264 0.8836
216 BZ2 0.8834
217 54F 0.8833
218 173 0.8832
219 MTL 0.8831
220 1A5 0.8831
221 KYN 0.8829
222 2PK 0.8826
223 DTR 0.8826
224 S3C 0.8822
225 PLP 0.8821
226 EVF 0.8819
227 YIH 0.8817
228 E4P 0.8814
229 GNW 0.8811
230 K82 0.8810
231 1A7 0.8806
232 OQC 0.8805
233 PBN 0.8802
234 88L 0.8799
235 428 0.8799
236 FER 0.8798
237 GLR 0.8797
238 RLG 0.8796
239 FUD 0.8795
240 M4T 0.8794
241 TZM 0.8788
242 2PV 0.8788
243 BTM 0.8787
244 I2E 0.8785
245 CH9 0.8784
246 E79 0.8783
247 MPV 0.8783
248 S7A 0.8779
249 2BX 0.8779
250 RBJ 0.8777
251 FZM 0.8775
252 SSC 0.8769
253 OGA 0.8768
254 KDG 0.8767
255 268 0.8767
256 IS2 0.8766
257 5O5 0.8765
258 0NX 0.8764
259 QY9 0.8764
260 AHN 0.8763
261 E9P 0.8762
262 GLU 0.8762
263 PLR 0.8760
264 A4N 0.8759
265 1KN 0.8758
266 ICB 0.8757
267 CLU 0.8756
268 5RP 0.8754
269 LT1 0.8754
270 KTJ 0.8751
271 M72 0.8748
272 YZM 0.8748
273 IAR 0.8746
274 M5E 0.8745
275 9W5 0.8745
276 LL2 0.8742
277 B41 0.8739
278 JRB 0.8739
279 VC3 0.8737
280 0OY 0.8736
281 2FX 0.8736
282 4ZD 0.8733
283 RA7 0.8732
284 ABF 0.8732
285 R20 0.8726
286 L5V 0.8725
287 LDP 0.8725
288 EYV 0.8725
289 S24 0.8724
290 PLP PMP 0.8719
291 AEF 0.8718
292 GCO 0.8718
293 2C0 0.8717
294 A9K 0.8714
295 7VP 0.8714
296 LGT 0.8712
297 YRL 0.8708
298 4FA 0.8707
299 263 0.8703
300 ENW 0.8702
301 RP3 0.8698
302 G14 0.8695
303 36E 0.8695
304 TT4 0.8693
305 1EB 0.8693
306 6J5 0.8693
307 42J 0.8690
308 I4B 0.8686
309 JPQ 0.8680
310 LZ5 0.8679
311 HDH 0.8679
312 0OO 0.8674
313 3IL 0.8674
314 6C5 0.8671
315 4MB 0.8670
316 C0H 0.8663
317 1X4 0.8661
318 Z70 0.8659
319 RP5 0.8655
320 7O4 0.8650
321 JCZ 0.8650
322 GLY GLY GLY 0.8647
323 NYL 0.8643
324 86L 0.8643
325 M3H 0.8642
326 PJW 0.8642
327 258 0.8640
328 492 0.8637
329 SV4 0.8635
330 D1Y 0.8632
331 5SP 0.8629
332 AAN 0.8629
333 LYS 0.8627
334 M1T 0.8626
335 3R4 0.8622
336 DZA 0.8618
337 7QS 0.8618
338 2O8 0.8617
339 NAG 0.8616
340 URS 0.8615
341 NK5 0.8611
342 54Z 0.8611
343 HSX 0.8603
344 4NP 0.8602
345 EYJ 0.8599
346 505 0.8597
347 GZQ 0.8596
348 51Y 0.8595
349 EUH 0.8587
350 4FE 0.8575
351 DXP 0.8574
352 7BC 0.8570
353 5VL 0.8565
354 R9S 0.8565
355 STZ 0.8564
356 4BX 0.8559
357 F1X 0.8555
358 PSJ 0.8552
359 27K 0.8550
360 DTE 0.8550
361 SOL 0.8547
362 RKN 0.8546
363 OJD 0.8543
364 4TB 0.8542
365 BL0 0.8522
366 ZIQ 0.8508
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TF9; Ligand: PHI; 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: 1tf9.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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