Receptor
PDB id Resolution Class Description Source Keywords
1FT7 2.2 Å EC: 3.4.11.10 AAP COMPLEXED WITH L-LEUCINEPHOSPHONIC ACID VIBRIO PROTEOLYTICUS ZINC PEPTIDASE BIMETALLIC HYDROLASE
Ref.: INHIBITION OF THE AMINOPEPTIDASE FROM AEROMONAS PROTEOLYTICA BY L-LEUCINEPHOSPHONIC ACID. SPECTROSCOPIC AND CRYSTALLOGRAPHIC CHARACTERIZATION OF THE TRANSITION STATE OF PEPTIDE HYDROLYSIS. BIOCHEMISTRY V. 40 7035 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K A:600;
 Part of Protein;
 none;
 submit data
39.098 K [K+]
PLU A:500;
 Valid;
 none;
 Ki = 6.6 uM
167.143 C5 H14 N O3 P CC(C)...
ZN A:501;
A:502;
 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
1TXR 2 Å EC: 3.4.11.10 X-RAY CRYSTAL STRUCTURE OF BESTATIN BOUND TO AAP VIBRIO PROTEOLYTICUS AMINOPEPTIDASE BESTATIN HYDROLASE
Ref.: SPECTROSCOPIC AND X-RAY CRYSTALLOGRAPHIC CHARACTERIZATION OF BESTATIN BOUND TO THE AMINOPEPTIDASE FROM AEROMONAS (VIBRIO) PROTEOLYTICA. BIOCHEMISTRY V. 43 9620 2004
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1IGB Ki = 0.4 uM IPO C9 H11 I N2 O2 c1cc(ccc1C....
2 1TXR Ki = 18 nM BES C16 H24 N2 O4 CC(C)C[C@@....
3 3VH9 Ki = 0.58 uM HQY C9 H7 N O c1cc2cccnc....
4 1CP6 Ki = 10 uM BUB C4 H11 B O2 B(CCCC)(O)....
5 1FT7 Ki = 6.6 uM PLU C5 H14 N O3 P CC(C)C[C@H....
6 3B3C Ki = 105 uM PLU C5 H14 N O3 P CC(C)C[C@H....
7 2IQ6 - LEU LEU LEU n/a n/a
8 3B7I Ki = 65 uM LEU C6 H13 N O2 CC(C)C[C@@....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1IGB Ki = 0.4 uM IPO C9 H11 I N2 O2 c1cc(ccc1C....
2 1TXR Ki = 18 nM BES C16 H24 N2 O4 CC(C)C[C@@....
3 3VH9 Ki = 0.58 uM HQY C9 H7 N O c1cc2cccnc....
4 1CP6 Ki = 10 uM BUB C4 H11 B O2 B(CCCC)(O)....
5 1FT7 Ki = 6.6 uM PLU C5 H14 N O3 P CC(C)C[C@H....
6 3B3C Ki = 105 uM PLU C5 H14 N O3 P CC(C)C[C@H....
7 2IQ6 - LEU LEU LEU n/a n/a
8 3B7I Ki = 65 uM LEU C6 H13 N O2 CC(C)C[C@@....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1IGB Ki = 0.4 uM IPO C9 H11 I N2 O2 c1cc(ccc1C....
2 1TXR Ki = 18 nM BES C16 H24 N2 O4 CC(C)C[C@@....
3 3VH9 Ki = 0.58 uM HQY C9 H7 N O c1cc2cccnc....
4 1CP6 Ki = 10 uM BUB C4 H11 B O2 B(CCCC)(O)....
5 1FT7 Ki = 6.6 uM PLU C5 H14 N O3 P CC(C)C[C@H....
6 3B3C Ki = 105 uM PLU C5 H14 N O3 P CC(C)C[C@H....
7 2IQ6 - LEU LEU LEU n/a n/a
8 3B7I Ki = 65 uM LEU C6 H13 N O2 CC(C)C[C@@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PLU; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 PLU 1 1
2 NLP 0.419355 0.805556
3 MPH 0.40625 0.74359
Similar Ligands (3D)
Ligand no: 1; Ligand: PLU; Similar ligands found: 245
No: Ligand Similarity coefficient
1 LEU 0.9550
2 LMR 0.9535
3 ASP 0.9499
4 KVP 0.9463
5 KMH 0.9408
6 X1S 0.9406
7 ASN 0.9378
8 PGA 0.9374
9 MLT 0.9344
10 COI 0.9327
11 PEP 0.9296
12 FSG 0.9295
13 G3P 0.9290
14 AT3 0.9288
15 40E 0.9257
16 JYD 0.9256
17 GZ3 0.9245
18 Q03 0.9233
19 6JN 0.9221
20 3PP 0.9221
21 CMS 0.9220
22 DYA 0.9212
23 HBU 0.9211
24 3SL 0.9210
25 1GP 0.9209
26 OPE 0.9208
27 OAA 0.9204
28 PGH 0.9200
29 G3H 0.9197
30 1SH 0.9195
31 IP8 0.9164
32 4LR 0.9155
33 13P 0.9150
34 AL0 0.9139
35 PEQ 0.9134
36 0V5 0.9133
37 PPR 0.9118
38 GP9 0.9117
39 HL5 0.9115
40 GLU 0.9114
41 3HG 0.9110
42 ITN 0.9110
43 SRT 0.9096
44 PSE 0.9094
45 2RH 0.9093
46 GPF 0.9093
47 GPJ 0.9093
48 KVV 0.9090
49 R67 0.9087
50 HX2 0.9071
51 A20 0.9068
52 ONL 0.9067
53 NVA 0.9067
54 2HG 0.9067
55 9ON 0.9066
56 CRN 0.9066
57 RAT 0.9064
58 152 0.9059
59 ACH 0.9059
60 MLE 0.9057
61 1SA 0.9056
62 LTL 0.9052
63 ORN 0.9050
64 URP 0.9048
65 HCS 0.9047
66 IOM 0.9043
67 FOC 0.9040
68 8K2 0.9036
69 SIN 0.9036
70 0VT 0.9035
71 TAR 0.9032
72 GLN 0.9031
73 DGL 0.9024
74 2IT 0.9024
75 FUM 0.9022
76 TEO 0.9015
77 HSE 0.9007
78 MTL 0.9006
79 3S5 0.9001
80 129 0.8999
81 GGL 0.8992
82 98J 0.8986
83 OEG 0.8986
84 SEP 0.8980
85 QMP 0.8978
86 SPV 0.8977
87 PAH 0.8969
88 NLE 0.8960
89 1DV 0.8960
90 H95 0.8954
91 AHB 0.8949
92 Q02 0.8946
93 OGA 0.8943
94 S2G 0.8941
95 SYC 0.8939
96 XYL 0.8938
97 AKG 0.8936
98 Q07 0.8928
99 CYX 0.8928
100 B85 0.8927
101 RBL 0.8914
102 PC 0.8913
103 2AS 0.8912
104 ODV 0.8908
105 3PG 0.8903
106 4MV 0.8903
107 GVM 0.8902
108 NM3 0.8901
109 DYT 0.8900
110 2CO 0.8894
111 XSP 0.8892
112 DHM 0.8889
113 SHF 0.8889
114 HTX 0.8888
115 CCD 0.8885
116 GUA 0.8883
117 ICF 0.8876
118 THE 0.8875
119 HIO 0.8874
120 GLY GLY 0.8873
121 DAS 0.8872
122 ILE 0.8870
123 2PG 0.8870
124 DCL 0.8870
125 CHH 0.8869
126 PMB 0.8863
127 6NA 0.8862
128 HSO 0.8861
129 FOM 0.8858
130 FBM 0.8854
131 HPS 0.8852
132 CSS 0.8849
133 3YP 0.8847
134 OEM 0.8844
135 QDK 0.8843
136 IHG 0.8841
137 7N0 0.8840
138 69O 0.8840
139 ISZ 0.8839
140 LLQ 0.8837
141 PMF 0.8833
142 7BC 0.8832
143 8GL 0.8831
144 AG2 0.8825
145 ALA ALA 0.8815
146 GJZ 0.8814
147 MET 0.8812
148 MED 0.8809
149 6PC 0.8809
150 DAL DAL 0.8806
151 GLO 0.8805
152 FUD 0.8804
153 MD0 0.8801
154 9YL 0.8801
155 TLA 0.8798
156 KMT 0.8796
157 SOR 0.8794
158 VAH 0.8793
159 PZI 0.8793
160 IXW 0.8786
161 ZGL 0.8782
162 IZC 0.8775
163 3BU 0.8775
164 TIH 0.8773
165 UGC 0.8767
166 9X7 0.8767
167 SAN 0.8758
168 HYP 0.8757
169 EHM 0.8751
170 HIS 0.8751
171 SD4 0.8751
172 FB2 0.8750
173 MPJ 0.8749
174 TPO 0.8745
175 ROR 0.8743
176 DQY 0.8743
177 449 0.8740
178 HFA 0.8734
179 5XB 0.8731
180 BNS 0.8730
181 MSE 0.8727
182 SS2 0.8725
183 DHS 0.8720
184 51R 0.8717
185 DHB 0.8709
186 TSU 0.8708
187 I4B 0.8704
188 I1E 0.8702
189 PBC 0.8702
190 SMN 0.8701
191 3OC 0.8700
192 BAM 0.8698
193 IP0 0.8691
194 NSB 0.8689
195 A09 0.8686
196 BEN 0.8683
197 GLY ALA 0.8682
198 7A8 0.8680
199 173 0.8678
200 BHH 0.8676
201 S0H 0.8675
202 LNR 0.8673
203 FEH 0.8666
204 XLS 0.8663
205 NXA 0.8662
206 MEQ 0.8660
207 2AL 0.8659
208 NIZ 0.8659
209 LYS 0.8659
210 CFI 0.8656
211 9X6 0.8655
212 BAE 0.8654
213 BHO 0.8644
214 HBD 0.8643
215 PAC 0.8641
216 GBN 0.8640
217 QY9 0.8639
218 PZA 0.8638
219 AC6 0.8636
220 NM2 0.8635
221 LEA 0.8635
222 CXF 0.8630
223 ASC 0.8628
224 SKJ 0.8616
225 FQI 0.8614
226 YCP 0.8607
227 HDH 0.8605
228 M58 0.8600
229 NPO 0.8600
230 NCA 0.8592
231 BEZ 0.8590
232 M4T 0.8589
233 RMN 0.8581
234 DBX 0.8575
235 KOJ 0.8573
236 PCA 0.8559
237 NF3 0.8556
238 TIU 0.8556
239 RJY 0.8554
240 HZP 0.8552
241 URS 0.8549
242 DHI 0.8548
243 EKZ 0.8545
244 FBJ 0.8543
245 ICT 0.8542
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TXR; Ligand: BES; 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: 1txr.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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