Receptor
PDB id Resolution Class Description Source Keywords
2YB9 2.4 Å EC: 3.4.24.11 CRYSTAL STRUCTURE OF HUMAN NEUTRAL ENDOPEPTIDASE COMPLEXED WITH A HETEROARYLALANINE DIACID. HOMO SAPIENS HYDROLASE NEPRILYSINE METALLOPROTEINASE
Ref.: SYNTHESIS AND EVALUATION OF HETEROARYLALANINE DIACI POTENT AND SELECTIVE NEUTRAL ENDOPEPTIDASE INHIBITO BIOORG.MED.CHEM.LETT. V. 21 3404 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HA0 A:1751;
Valid;
none;
ic50 = 0.6 nM
442.505 C24 H30 N2 O6 CCC[C...
ZN A:1750;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YB9 2.4 Å EC: 3.4.24.11 CRYSTAL STRUCTURE OF HUMAN NEUTRAL ENDOPEPTIDASE COMPLEXED WITH A HETEROARYLALANINE DIACID. HOMO SAPIENS HYDROLASE NEPRILYSINE METALLOPROTEINASE
Ref.: SYNTHESIS AND EVALUATION OF HETEROARYLALANINE DIACI POTENT AND SELECTIVE NEUTRAL ENDOPEPTIDASE INHIBITO BIOORG.MED.CHEM.LETT. V. 21 3404 2011
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1R1H Ki ~ 1.2 nM BIR C21 H27 N2 O5 P C[C@@H](C(....
2 1DMT - RDF C23 H34 N3 O10 P C[C@H]1[C@....
3 2YB9 ic50 = 0.6 nM HA0 C24 H30 N2 O6 CCC[C@H](C....
4 5JMY - 6LD C22 H25 N O5 C[C@H](C[C....
5 4CTH - RDF C23 H34 N3 O10 P C[C@H]1[C@....
6 1Y8J ic50 = 0.04 uM STS C15 H16 N3 S c1ccc(cc1)....
7 1R1J Ki ~ 2.3 nM OIR C21 H24 N2 O4 S C[C@@H](C(....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1R1H Ki ~ 1.2 nM BIR C21 H27 N2 O5 P C[C@@H](C(....
2 1DMT - RDF C23 H34 N3 O10 P C[C@H]1[C@....
3 2YB9 ic50 = 0.6 nM HA0 C24 H30 N2 O6 CCC[C@H](C....
4 5JMY - 6LD C22 H25 N O5 C[C@H](C[C....
5 4CTH - RDF C23 H34 N3 O10 P C[C@H]1[C@....
6 1Y8J ic50 = 0.04 uM STS C15 H16 N3 S c1ccc(cc1)....
7 1R1J Ki ~ 2.3 nM OIR C21 H24 N2 O4 S C[C@@H](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 1R1H Ki ~ 1.2 nM BIR C21 H27 N2 O5 P C[C@@H](C(....
2 1DMT - RDF C23 H34 N3 O10 P C[C@H]1[C@....
3 2YB9 ic50 = 0.6 nM HA0 C24 H30 N2 O6 CCC[C@H](C....
4 5JMY - 6LD C22 H25 N O5 C[C@H](C[C....
5 4CTH - RDF C23 H34 N3 O10 P C[C@H]1[C@....
6 1Y8J ic50 = 0.04 uM STS C15 H16 N3 S c1ccc(cc1)....
7 1R1J Ki ~ 2.3 nM OIR C21 H24 N2 O4 S C[C@@H](C(....
8 3DWB ic50 = 0.65 uM RDF C23 H34 N3 O10 P C[C@H]1[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HA0; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HA0 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2YB9; Ligand: HA0; Similar sites found: 289
This union binding pocket(no: 1) in the query (biounit: 2yb9.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.001229 0.51534 None
2 1UO4 PIH 0.005395 0.46895 None
3 3I8P 840 0.001233 0.43012 1.17096
4 4PNI KQQ 0.00004958 0.4475 1.24777
5 2R14 TXD 0.000457 0.40203 1.32626
6 1WDA BAG 0.007349 0.41747 1.34328
7 3CQ5 PMP 0.004065 0.42836 1.35501
8 4R33 TRP 0.0002047 0.41491 1.42857
9 4R33 SAH 0.0002047 0.41491 1.42857
10 4OYA 1VE 0.003151 0.42174 1.48936
11 3WO0 ALA 0.0004424 0.40926 1.48936
12 3WO0 ADP 0.0004424 0.40926 1.48936
13 2Z9V PXM 0.001032 0.45952 1.53061
14 4L1F COS 0.001575 0.40328 1.56658
15 2ZJ5 ADP 0.001893 0.45409 1.58046
16 1FBL HTA 0.000001911 0.40045 1.62162
17 3D3W NAP 0.0001713 0.41413 1.63934
18 2GWD GLU 0.004545 0.42631 1.78174
19 2XK9 XK9 0.0005441 0.40405 1.86335
20 1M5B BN1 0.0007253 0.42195 1.90114
21 1Q0H NDP 0.001154 0.40869 1.97044
22 1Q0H FOM 0.001381 0.40442 1.97044
23 3SHR CMP 0.008942 0.40943 2.00669
24 5A3Y VAL LYS 0.002744 0.49834 2.0073
25 1U5R ATP 0.005468 0.40572 2.01149
26 1GJW GLC 0.001665 0.47042 2.04082
27 2JFV FLC 0.001857 0.46101 2.06186
28 3DGB MUC 0.00069 0.44965 2.09424
29 3NFZ 3NF 0.0002928 0.46448 2.14067
30 4QHP 32Q 0.02879 0.4078 2.15517
31 2XDQ MGX 0.002873 0.47466 2.17391
32 4KCF AKM 0.001283 0.40909 2.20264
33 2BH9 NAP 0.002818 0.41658 2.24949
34 1EB9 HBA 0.001537 0.43579 2.29008
35 2Y7P SAL 0.006538 0.42453 2.29358
36 1R37 NAD 0.0003903 0.40822 2.30548
37 1UF5 CDT 0.00485 0.42035 2.31023
38 4NE2 SH2 0.0005995 0.40413 2.39521
39 1P1M MET 0.00128 0.40967 2.46305
40 1TFZ 869 0.0005188 0.43072 2.59434
41 3QV9 QV7 0.004408 0.43754 2.60521
42 3E6J DR2 0.04218 0.41655 2.62009
43 2J83 BAT 0.02496 0.41344 2.67176
44 2OKL BB2 0.01823 0.42606 2.7027
45 2GSD NAD 0.0005064 0.40626 2.73632
46 1YHM AHD 0.01245 0.41716 2.76243
47 2PP3 LGT 0.001593 0.43042 2.76382
48 1B5E DCM 0.012 0.40842 2.84553
49 2C7G FAD 0.0003849 0.4298 2.85088
50 2ZWS PLM 0.003927 0.48655 2.94118
51 1RZM PEP 0.001945 0.44752 2.95858
52 1RZM E4P 0.005051 0.44713 2.95858
53 1SJD NPG 0.0008261 0.40888 2.98913
54 3DG6 MUC 0.0003968 0.4538 2.99728
55 2BII MTV 0.001089 0.40847 3.06604
56 3A1I UNU 0.00471 0.42088 3.07102
57 4M7F BM3 0.01204 0.41292 3.09735
58 2X61 NGA GAL SIA 0.001636 0.41078 3.10078
59 1Y7P RIP 0.006368 0.44907 3.13901
60 1Q1Y BB2 0.009983 0.44638 3.14136
61 1YOA FMN 0.001737 0.50677 3.14465
62 3P3N AKG 0.005763 0.43807 3.15186
63 2WA4 069 0.002 0.43123 3.15186
64 3VTF UPG 0.001983 0.41042 3.15315
65 1C7S CBS 0.001745 0.4336 3.16092
66 3O2K DST 0.0001845 0.49212 3.16456
67 3O2K QRP 0.002309 0.43359 3.16456
68 4OB6 S2T 0.0007695 0.43784 3.22581
69 3MAG 3MA 0.01561 0.44372 3.25733
70 2B7N NTM 0.01111 0.4194 3.2967
71 1Y42 TYR 0.009168 0.41811 3.31633
72 4RJK PYR 0.02693 0.41748 3.3275
73 1D6H COA 0.000866 0.40858 3.35917
74 2EB5 OXL 0.005902 0.43759 3.37079
75 3MD0 GDP 0.01018 0.41145 3.38028
76 1BUC CAA 0.00003811 0.45111 3.39426
77 5JF2 SF7 0.02551 0.41576 3.43137
78 1G8S MET 0.01178 0.42355 3.47826
79 4TMN 0PK 0.01049 0.42316 3.48101
80 4G1V FAD 0.008845 0.40497 3.50877
81 3I0O ADP 0.003055 0.4286 3.53982
82 3I0O SMI 0.007879 0.42615 3.53982
83 4LHM AZZ 0.007823 0.42629 3.63636
84 3TFC PEP 0.01126 0.4142 3.63636
85 2O66 FLC 0.007918 0.42605 3.7037
86 1I2L DCS 0.002469 0.40711 3.71747
87 2YGO PCF 0.0002354 0.41193 3.7234
88 2F2U M77 0.006851 0.41419 3.73134
89 4C6F DOR 0.0007959 0.45257 3.81679
90 4C6F NCD 0.0007959 0.45257 3.81679
91 3F3E LEU 0.0002502 0.41779 3.85356
92 1XIU REA 0.004827 0.40398 3.91304
93 1V6A TRE 0.003463 0.44226 3.91566
94 1Z4V DAN 0.007599 0.40809 3.94737
95 1KTC NGA 0.003542 0.43616 3.95062
96 1ZZ7 S0H 0.005596 0.42748 4.0404
97 3A2Y TS5 0.004002 0.40697 4.06091
98 2WGC SIA GAL BGC 0.02183 0.44387 4.09357
99 2Q1A 2KT 0.009777 0.42734 4.09556
100 1TDF NAP 0.001719 0.41856 4.11392
101 3M31 FAD 0.0007685 0.41337 4.12371
102 1Y9Q MED 0.00483 0.44165 4.16667
103 2RHQ GAX 0.001742 0.40522 4.16667
104 4PTZ FMN 0.002049 0.41765 4.18848
105 1EYE PMM 0.002122 0.43021 4.28571
106 2BGM NAJ 0.001683 0.41039 4.31655
107 4W6Z 8ID 0.0003574 0.41066 4.32277
108 4K30 NLG 0.003835 0.43466 4.375
109 1F5F DHT 0.004667 0.40451 4.39024
110 3GM5 CIT 0.005809 0.43791 4.40252
111 2Q28 ADP 0.002209 0.40879 4.43262
112 4M51 BEZ 0.003286 0.4635 4.44965
113 1T10 F6P 0.01335 0.41578 4.46281
114 1WS1 BB2 0.02385 0.42325 4.48718
115 2NCD ADP 0.01631 0.41184 4.52381
116 1SS4 CIT 0.02543 0.46405 4.57516
117 1N9L FMN 0.002953 0.40802 4.58716
118 2R5T ANP 0.001726 0.40886 4.5977
119 1NHZ 486 0.000418 0.42578 4.64286
120 2PT9 2MH 0.0006259 0.40229 4.6729
121 1XHL NDP 0.0005746 0.40064 4.7138
122 4JCA CIT 0.01285 0.44835 4.79042
123 4KCT FDP 0.001828 0.43278 4.80962
124 4KCT PYR 0.01083 0.41032 4.80962
125 1ZJ6 G3D 0.01147 0.40093 4.81283
126 1Q11 TYE 0.001862 0.44835 4.83871
127 3G5K BB2 0.02147 0.42561 4.91803
128 3OND ADN 0.001218 0.40798 4.91803
129 3OND NAD 0.001218 0.40798 4.91803
130 1E5F PLP 0.007591 0.40033 4.9505
131 3P7I P7I 0.01185 0.41323 4.98442
132 4JWX 1N4 0.007455 0.42204 5
133 1JN2 SFP 0.01149 0.45763 5.06329
134 2G86 UMP 0.001392 0.40711 5.06329
135 1Y75 NAG 0.003525 0.43098 5.08475
136 4NAO AKG 0.01315 0.427 5.21472
137 2EWM NAD 0.0002616 0.40891 5.22088
138 2ZYF AKG 0.01008 0.41164 5.2356
139 4HA6 FAD 0.0008805 0.40837 5.31496
140 1QZZ SAM 0.008976 0.40128 5.34759
141 1GU3 BGC BGC BGC BGC BGC 0.003313 0.43743 5.36913
142 1X1T NAD 0.001024 0.42593 5.38462
143 3JQ3 ADP 0.002226 0.43425 5.46448
144 2IZ1 ATR 0.01324 0.42118 5.48523
145 2NVK NAP 0.0198 0.40343 5.53279
146 2RDT 2RD 0.0005028 0.43322 5.68475
147 1I0Z OXM 0.002654 0.47646 5.70571
148 1EJE FMN 0.004293 0.4022 5.72917
149 1XX4 BAM 0.01667 0.40902 5.74713
150 1WRA PC 0.002721 0.46011 5.84416
151 1F1V DHY 0.01332 0.4065 5.88235
152 3ZF8 GDP 0.009374 0.40858 5.90164
153 3F81 STT 0.009236 0.44815 6.01093
154 3TKA CTN 0.0005786 0.54097 6.05187
155 2C5S AMP 0.0118 0.40874 6.05327
156 1CKM GTP 0.007383 0.41738 6.06061
157 3LTW HLZ 0.01102 0.4249 6.07143
158 1R55 097 0.03306 0.42949 6.07477
159 4L7I SAM 0.00402 0.4069 6.14251
160 4F8L GAL 0.0009326 0.52217 6.2069
161 1PEA ACM 0.03447 0.41202 6.23377
162 1QO0 BMD 0.02138 0.4114 6.23377
163 4B9E FAH 0.0006707 0.48948 6.31229
164 2VDJ HSE 0.00173 0.47747 6.31229
165 1T26 GBD 0.005804 0.41077 6.52174
166 1T26 NAI 0.005804 0.41077 6.52174
167 1WKL ADP 0.004305 0.40215 6.56934
168 1A27 EST 0.00437 0.40939 6.57439
169 1BTN I3P 0.00328 0.4885 6.60377
170 3H86 AP5 0.002185 0.40402 6.77083
171 3PLN U5P 0.007675 0.42149 6.83962
172 2QCX PF1 0.001881 0.45422 6.84411
173 4M5P 23W 0.003869 0.45994 6.87961
174 4M5P MLA 0.03402 0.42509 6.87961
175 3D2Y AH0 ALA FGA LYS 0.002408 0.41119 6.89655
176 2HFK E4H 0.01377 0.41037 6.89655
177 2JGS BTN 0.007043 0.42569 6.92308
178 1TUV VK3 0.001991 0.48297 7.01754
179 1G0N PHH 0.00007097 0.43903 7.06714
180 4AR8 IP8 GLY PRO ALA 0.004331 0.46131 7.1066
181 1O9U ADZ 0.01138 0.44339 7.14286
182 3F8C HT1 0.02377 0.4044 7.14286
183 4ASJ N6A 0.001563 0.40339 7.16724
184 2YDW WSH 0.0003608 0.46666 7.18954
185 2IYG FMN 0.00433 0.41785 7.25806
186 4COQ SAN 0.001581 0.46426 7.28745
187 3FS8 ACO 0.005611 0.4073 7.32601
188 1H8G CHT 0.005039 0.48036 7.36842
189 2QLX RM4 0.01439 0.4251 7.40741
190 4WVH ASP HIS ASP ALA HIS ALA 0.01819 0.40074 7.50469
191 3KMT SAH 0.008605 0.402 7.56302
192 2B4Q NAP 0.0001811 0.41188 7.6087
193 1Z44 NPO 0.01361 0.45567 7.69231
194 3QP4 HL0 0.0007765 0.43769 7.69231
195 1Z48 FMN 0.001325 0.42894 7.69231
196 1Z41 FMN 0.00142 0.42781 7.69231
197 1Z44 FMN 0.004609 0.41253 7.69231
198 2ZJF BSU 0.01078 0.40607 7.73481
199 2OFE NAG 0.001127 0.47112 7.74648
200 1EXB NDP 0.003792 0.40731 7.76699
201 2ZSC BTN 0.00244 0.42324 7.80142
202 4DYO SD4 0.009968 0.41185 7.83505
203 2V6O FAD 0.006146 0.4016 7.88591
204 4L6C 0BT 0.002359 0.40085 7.92079
205 4E28 9MZ 0.001697 0.46284 8
206 4E28 0MZ 0.01789 0.41002 8
207 2YVF NAD 0.0001438 0.44761 8.08823
208 2YVF FAD 0.0001941 0.44262 8.08823
209 3BHO B4P 0.02612 0.43143 8.17308
210 3UEC ALA ARG TPO LYS 0.001674 0.47031 8.21918
211 1NU4 MLA 0.01169 0.40891 8.24742
212 1NNS ASP 0.003955 0.42399 8.28221
213 1R6D NAD 0.001069 0.41415 8.30861
214 2PR5 FMN 0.0005845 0.43318 8.33333
215 3SJ7 NDP 0.0003038 0.40873 8.33333
216 3NOJ PYR 0.02388 0.40204 8.40336
217 2JBH 5GP 0.0009145 0.45576 8.44444
218 1XVA SAM 0.001333 0.41644 8.56164
219 1QD0 RR6 0.00442 0.41749 8.59375
220 1XE7 GUN 0.004481 0.46458 8.86699
221 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.001011 0.42467 8.9404
222 4Q0A 4OA 0.003961 0.40345 8.9404
223 4JP3 CIT 0.001992 0.4313 9.20502
224 3DER ALA LYS 0.002725 0.40212 9.27536
225 3S9K CIT 0.00334 0.49641 9.32203
226 1ZS6 ADP 0.007666 0.41669 9.46746
227 1UOU CMU 0.0005105 0.44956 9.49367
228 4EXO PYR 0.004078 0.45879 9.58904
229 4DEC 3PG 0.0003881 0.41221 9.59302
230 4DEC UDP 0.0003881 0.41221 9.59302
231 3EW2 BTN 0.002689 0.43596 9.62963
232 3GE7 AFQ 0.0001861 0.41609 9.84456
233 1KYZ SAH 0.002454 0.41089 9.86301
234 4QDF 30Q 0.0006217 0.40443 9.89848
235 1E4E PHY 0.00519 0.40657 9.91254
236 1E4E ADP 0.003765 0.40424 9.91254
237 1T0S BML 0.001218 0.4851 10
238 2FR6 URI 0.0004618 0.43684 10.274
239 2FR6 CTN 0.0009034 0.42642 10.274
240 1Y1A GSH 0.003586 0.49352 10.3825
241 1SQ5 PAU 0.003257 0.43775 10.3896
242 1SQ5 ADP 0.005313 0.4143 10.3896
243 1EP2 ORO 0.0004257 0.40713 10.6109
244 2E2R 2OH 0.0003774 0.40864 10.6557
245 2Y6P CTP 0.002024 0.43594 10.6838
246 3OCZ SRA 0.004119 0.40651 10.687
247 1YRX FMN 0.001107 0.43654 10.7438
248 3SIX GDP 0.002458 0.42766 10.9091
249 2YLD CMO 0.01832 0.41455 11.0236
250 4IXW IXW 0.01383 0.40581 11.4173
251 3I51 45C 0.001555 0.43558 11.4815
252 3RK0 AMP 0.005291 0.41437 11.8143
253 3GJB AKG 0.008917 0.4139 11.9122
254 3R35 4CO 0.0001692 0.41429 11.9205
255 1ULE GLA GAL NAG 0.001631 0.47875 12
256 3KMZ EQO 0.000827 0.4023 12.0301
257 4CCO OGA 0.0117 0.41348 12.2056
258 3BY8 MLT 0.002573 0.46129 12.6761
259 2O2C G6Q 0.004232 0.40992 12.7243
260 2ORV 4TA 0.0003575 0.42038 12.8205
261 3RF4 FUN 0.008845 0.41879 12.931
262 1G27 BB1 0.01144 0.43304 13.6905
263 1MXI SAH 0.003317 0.40621 13.75
264 1KYQ NAD 0.0001268 0.45691 13.8686
265 2C2A ADP 0.000893 0.43089 13.9535
266 3QDY CBS 0.002058 0.46598 13.986
267 3QDT A2G GAL 0.003841 0.4601 13.986
268 3QDY A2G GAL 0.009943 0.43934 13.986
269 3W8S GSH 0.02855 0.40077 14.5631
270 4G4S LDZ 0.001361 0.42418 14.6341
271 3KJQ B94 0.00544 0.41389 14.7368
272 1MZV AMP 0.003875 0.42436 14.8936
273 3E5H GNP 0.001058 0.40548 15.1685
274 1V7R CIT 0.006821 0.46339 15.5914
275 3V91 UPG 0.00007094 0.45133 16.4948
276 2VKL MLT 0.003208 0.48125 16.6667
277 2FEQ 34P 0.002802 0.41266 16.6667
278 2E1A MSE 0.004063 0.42837 17.3333
279 3CF6 SP1 0.0005016 0.44484 17.3653
280 2A2X NA9 0.002654 0.40968 17.6471
281 4DN8 BMA 0.02845 0.40555 17.9487
282 1ECM TSA 0.0003117 0.47551 18.3486
283 4F4S EFO 0.002715 0.4412 19.7368
284 2V5E SCR 0.004632 0.47256 21.7822
285 3ZCB ATP 0.02432 0.42605 22.5806
286 1C1L GAL BGC 0.006875 0.44065 24.8175
287 2BOI MFU 0.007004 0.42323 26.5487
288 1Y2W NAG 0.001061 0.47235 30.2817
289 2FOI JPA 0.003205 0.42774 40
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