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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 with APoc: 154
This union binding pocket(no: 1) in the query (biounit: 2yb9.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 6CGN DA 0.862069
2 4BXK 1IU 1.27186
3 5ZI7 GLU 1.2931
4 5MST FUM 1.2931
5 5AMC GLY NIY 1.58983
6 1FBL HTA 1.62162
7 6GVZ CHO 1.63934
8 2BP1 FLC 1.66667
9 5O7E 9NB 1.78117
10 5KDS A2G THR ALA PRO GLY GLY NAG SIA 1.88679
11 2YIV YIV 1.98171
12 5A3Y VAL LYS 2.0073
13 3E3U NVC 2.03046
14 4IA6 EIC 2.03046
15 1Y79 LYS TRP 2.05882
16 4RP9 ASC 2.15054
17 4QHP 32Q 2.15517
18 3ETG GTP 2.19561
19 3GD8 GOL 2.24215
20 3O01 DXC 2.27273
21 4MRP GSH 2.28013
22 3LE7 ADE 2.29885
23 1DE6 RNS 2.34742
24 5MZI FYK 2.38612
25 4DW4 U5P 2.39521
26 3C88 ARG ARG GLY CYS NH2 2.5463
27 3MA0 XYP 2.55591
28 4DR9 BB2 2.60417
29 4UWM FMN 2.6455
30 2J83 BAT 2.67176
31 2OKL BB2 2.7027
32 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.72109
33 4V3I ASP LEU THR ARG PRO 2.72374
34 3KU0 ADE 2.78884
35 5UGW GSH 2.85714
36 3AQT RCO 2.85714
37 3T3Z 9PL 2.94118
38 4GAA BES 2.95567
39 1KUK PCA LYS TRP 2.95567
40 5DZ2 212 2.95858
41 4B52 RDF 2.96053
42 3HBV ALA LYS ALA SER GLN ALA ALA 3.0303
43 2JC9 ADN 3.06306
44 1Q1Y BB2 3.14136
45 5UC1 486 3.15315
46 4YJK URA 3.1746
47 5KD8 TNR 3.22004
48 4OB6 S2T 3.22581
49 1S17 GNR 3.33333
50 3B9Z CO2 3.35052
51 5JF2 SF7 3.43137
52 4EOX 0S5 3.44828
53 4ARE FLC 3.45324
54 4TMN 0PK 3.48101
55 3BQF SSM 3.60825
56 5GM5 CBI 3.63636
57 5MTE BB2 3.64964
58 3Q2H QHF 3.7037
59 4K90 MLA 3.72093
60 1C5C TK4 3.72093
61 4WZV E40 3.75
62 1YKD CMP 3.76884
63 5A4W QCT 3.77358
64 4RUS NDG 3.78151
65 4RUS NAG 3.78151
66 4KX8 L2O VAL VAL ASP 4.05405
67 3X01 AMP 4.07125
68 1RM8 BAT 4.14201
69 2XQ0 BES 4.27215
70 1ZPD CIT 4.40141
71 4CA5 3EF 4.41426
72 2W14 WR2 4.45545
73 6BTN E8M 4.45545
74 1WS1 BB2 4.48718
75 3NMV PYV 4.49438
76 3BMO AX4 4.51389
77 3UWB BB2 4.54545
78 2ZXG S23 4.74138
79 4IN9 SER TRP PHE PRO 4.81928
80 2VL1 GLY GLY 4.85232
81 3HYW DCQ 4.88372
82 3G5K BB2 4.91803
83 5V4R MGT 4.93827
84 1ATL 0QI 4.9505
85 4WKI 3PW 5.10638
86 4U0S ADP 5.23256
87 5KDX GAL TNR 5.31609
88 3AHO 3A2 5.31915
89 2BCG GER 5.33981
90 2VPN 4CS 5.37975
91 5C1M OLC 5.40541
92 5C1M 4VO 5.40541
93 3SE5 ANP 5.4878
94 2GWH PCI 5.7047
95 1LQY BB2 5.97826
96 1R55 097 6.07477
97 1R6N 434 6.16114
98 3M6P BB2 6.21762
99 2IBN I1N 6.4
100 5LX9 OLB 6.69014
101 2VJ8 HA2 6.71031
102 2X1E X1E 6.72269
103 2UW1 GVM 6.80473
104 4AR8 IP8 GLY PRO ALA 7.1066
105 3F8C HT1 7.14286
106 3D3X ARG ILE MET GLU NH2 7.49415
107 1QJI PKF 7.5
108 2V57 PRL 7.89474
109 1KKR 2AS 7.99031
110 1NU4 MLA 8.24742
111 2GBB CIT 8.33333
112 1ZED PNP 8.67769
113 5FUI APY 9.09091
114 5T9C G3P 9.32836
115 5WHT SIA GAL 9.42029
116 6CS9 PIO 9.7561
117 4RHS SIA SIA GAL 9.83607
118 5K8P 6R8 10.1176
119 4JE7 BB2 10.1523
120 5KAU RHQ 10.303
121 2UXI G50 10.4762
122 3KP6 SAL 10.596
123 4RJD TFP 10.6061
124 1RL4 BRR 10.6383
125 2FV5 541 10.728
126 2VWA PTY 10.8911
127 1BKC INN 10.9375
128 5C9J DAO 11.1111
129 3ZVS MLI 11.25
130 4AIG FLX 11.4428
131 1Q3A NGH 11.5152
132 3KO0 TFP 11.8812
133 4DD8 BAT 12.5
134 6F8B CXH 12.6246
135 6CZI 38E 13.3929
136 2TCL RO4 13.6095
137 1G27 BB1 13.6905
138 5ABX MGP 14.6341
139 3TL1 JRO 15.0943
140 3KIF GDL 17.9245
141 5LWY OLB 18.6916
142 5NNT DPV 18.9189
143 1YP1 LYS ASN LEU 20.297
144 1MMQ RRS 22.3529
145 3ZCB ATP 22.5806
146 3H0L ADP 24.4681
147 3N7S 3N7 26.9565
148 2Y69 CHD 27.5
149 5Z84 CHD 29.5918
150 5ZCO CHD 29.5918
151 5W97 CHD 29.5918
152 5M37 9SZ 30
153 3IWD M2T 32.2581
154 5M36 9SZ 34.2105
Pocket No.: 2; Query (leader) PDB : 2YB9; Ligand: HA0; 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: 2yb9.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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