Receptor
PDB id Resolution Class Description Source Keywords
3DWB 2.38 Å EC: 3.4.24.71 STRUCTURE OF HUMAN ECE-1 COMPLEXED WITH PHOSPHORAMIDON HOMO SAPIENS PROTEIN DISEASE MUTATION GLYCOPROTEIN HIRSCHSPRUNG DISEASHYDROLASE MEMBRANE METAL-BINDING METALLOPROTEASE PHOSPHPROTEASE SIGNAL-ANCHOR TRANSMEMBRANE MCH_ECE_H_25A1_LT1.
Ref.: STRUCTURE OF HUMAN ENDOTHELIN-CONVERTING ENZYME I C WITH PHOSPHORAMIDON J.MOL.BIOL. V. 385 178 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5HD A:816;
Invalid;
none;
submit data
204.306 C11 H24 O3 C(CCO...
RDF A:817;
Valid;
none;
ic50 = 0.65 uM
543.504 C23 H34 N3 O10 P C[C@H...
ZN A:771;
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
3DWB 2.38 Å EC: 3.4.24.71 STRUCTURE OF HUMAN ECE-1 COMPLEXED WITH PHOSPHORAMIDON HOMO SAPIENS PROTEIN DISEASE MUTATION GLYCOPROTEIN HIRSCHSPRUNG DISEASHYDROLASE MEMBRANE METAL-BINDING METALLOPROTEASE PHOSPHPROTEASE SIGNAL-ANCHOR TRANSMEMBRANE MCH_ECE_H_25A1_LT1.
Ref.: STRUCTURE OF HUMAN ENDOTHELIN-CONVERTING ENZYME I C WITH PHOSPHORAMIDON J.MOL.BIOL. V. 385 178 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3DWB ic50 = 0.65 uM RDF C23 H34 N3 O10 P C[C@H]1[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3DWB ic50 = 0.65 uM RDF C23 H34 N3 O10 P C[C@H]1[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: RDF; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 RDF 1 1
2 0ZN 0.509259 0.632353
3 FLX 0.405172 0.820895
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DWB; Ligand: RDF; Similar sites found: 57
This union binding pocket(no: 1) in the query (biounit: 3dwb.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4KX8 L2O VAL VAL ASP 0.0002703 0.42658 1.04478
2 3AHO 3A2 0.00178 0.45238 1.24113
3 1Y79 LYS TRP 0.0007145 0.46329 1.49254
4 1FBL HTA 0.0006834 0.44714 1.62162
5 5KDS A2G THR ALA PRO GLY GLY NAG SIA 0.008609 0.40688 1.69811
6 3HBV ALA LYS ALA SER GLN ALA ALA 0.0009832 0.4457 1.94805
7 4MRP GSH 0.024 0.40933 1.9544
8 4QGE 35O 0.0009665 0.51947 2.06379
9 5A3Y VAL LYS 0.00001027 0.56642 2.18978
10 4WKI 3PW 0.004723 0.41445 2.55319
11 4B52 RDF 0.0000004129 0.58483 2.63158
12 5L44 K26 0.002792 0.42964 2.83582
13 3DBK RDF 0.0000001172 0.56266 2.99003
14 3LE7 ADE 0.01773 0.40086 3.06513
15 2XQ0 BES 0.004186 0.40575 3.16456
16 4GAA BES 0.002088 0.41543 3.28407
17 2QES ADE 0.02219 0.4021 3.44828
18 2Z48 A2G 0.02333 0.40076 3.47222
19 3M6P BB2 0.0128 0.40082 3.62694
20 1Q3A NGH 0.0005549 0.46859 3.63636
21 2V57 PRL 0.0004254 0.48664 3.68421
22 4WZV E40 0.001566 0.45506 3.75
23 4TMN 0PK 0.000002104 0.4748 3.79747
24 3G5K BB2 0.00646 0.40071 3.82514
25 5A0R ACE GLU VAL ASN PRO 0.01582 0.4093 4.0404
26 2TCL RO4 0.0004284 0.42237 4.14201
27 2ZXG S23 0.0006 0.47692 4.32836
28 1KAP GLY SER ASN SER 0.005373 0.41188 4.38413
29 4ZW3 4S9 0.002953 0.45433 4.47761
30 3HY9 098 0.001918 0.44156 4.52489
31 3KU0 ADE 0.02125 0.40438 4.78088
32 2J83 BAT 0.001004 0.40878 4.96183
33 1QJI PKF 0.0027 0.40878 5
34 4AR8 IP8 GLY PRO ALA 0.0007455 0.43292 5.07614
35 2BP1 FLC 0.01107 0.42087 5.27778
36 4DD8 BAT 0.0007933 0.42782 5.28846
37 4ARF IP8 GLY PRO ALA 0.000333 0.44674 5.58376
38 3E3U NVC 0.006455 0.40065 5.58376
39 3QDV NDG 0.01623 0.40447 5.59441
40 1RL4 BRR 0.002076 0.44653 5.85106
41 1Q1Y BB2 0.005732 0.40258 7.32984
42 3SVJ 4LI 0.006401 0.42058 7.88177
43 1R55 097 0.001955 0.44221 9.34579
44 4IN9 SER TRP PHE PRO 0.001147 0.46565 9.63855
45 4DR9 BB2 0.005005 0.40554 9.89583
46 3ZVS MLI 0.001514 0.43559 10
47 1MMQ RRS 0.001445 0.41622 10.5882
48 4K90 MLA 0.000006787 0.59417 10.6977
49 1ATL 0QI 0.001219 0.45675 10.8911
50 1BKC INN 0.001769 0.43401 10.9375
51 1RM8 BAT 0.0004524 0.47933 11.2426
52 1YP1 LYS ASN LEU 0.0005951 0.47343 11.3861
53 3O01 DXC 0.02189 0.42345 12.3377
54 2W14 WR2 0.001792 0.4254 12.3762
55 3WV1 WHH 0.00792 0.44013 14.6199
56 4DV8 0LX 0.004945 0.44312 15.5894
57 2Q7D ANP 0.01359 0.41112 17.052
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