Receptor
PDB id Resolution Class Description Source Keywords
4APH 1.99 Å EC: 3.2.1.- HUMAN ANGIOTENSIN-CONVERTING ENZYME IN COMPLEX WITH ANGIOTEN HOMO SAPIENS HYDROLASE-HORMONE COMPLEX ZINC METALLOPROTEASE METALLOPEPT
Ref.: MOLECULAR RECOGNITION AND REGULATION OF HUMAN ANGIO CONVERTING ENZYME (ACE) ACTIVITY BY NATURAL INHIBIT PEPTIDES. SCI.REP. V. 2 717 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:1634;
A:1635;
A:1636;
A:1637;
A:1638;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
ASP ARG VAL TYR ILE HIS PRO PHE P:1;
 Valid;
 none;
 Ki = 4 uM
786.912 n/a O=C(N...
CL A:1626;
A:1628;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
NAG A:1630;
 Invalid;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG BMA B:1;
 Invalid;
 none;
 submit data
570.545 n/a O=C(N...
PE4 A:1629;
 Invalid;
 none;
 submit data
354.436 C16 H34 O8 CCOCC...
ZN A:1627;
 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
4CA5 1.85 Å EC: 3.2.1.- HUMAN ANGIOTENSIN CONVERTING ENZYME IN COMPLEX WITH A PHOSPH TRIPEPTIDE FI HOMO SAPIENS HYDROLASE ZINC METALLOPEPTIDASE INHIBITOR BINDING
Ref.: CRYSTAL STRUCTURES OF HIGHLY SPECIFIC PHOSPHINIC TR ENANTIOMERS IN COMPLEX WITH THE ANGIOTENSIN-I CONVE ENZYME. FEBS J. V. 281 943 2014
Members (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 6F9U - D0W C25 H33 N3 O10 CC(=O)N[C@....
2 1UZF - MCO C9 H15 N O3 S C[C@H](CS)....
3 3BKK Ki = 0.83 uM KAF C28 H30 N2 O6 c1ccc(cc1)....
4 1O8A - NXA C4 H7 N O4 C[C@@H](C(....
5 2XY9 Ki = 0.65 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
6 3L3N - LSW C27 H34 N4 O5 c1ccc(cc1)....
7 1UZE - EAL C18 H24 N2 O5 C[C@@H](C(....
8 6H5W - FT8 C19 H24 N2 O4 S2 c1ccc(cc1)....
9 4BZR - K26 C25 H34 N3 O8 P CC[C@H](C)....
10 4APH Ki = 4 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
11 2YDM ic50 = 36.4 nM SLC C9 H13 N O3 Se C=C(C[SeH]....
12 1O86 - GLY C2 H5 N O2 C(C(=O)O)N
13 6F9T - D0Z C26 H40 N4 O9 S CS(=O)(=O)....
14 3BKL Ki = 0.679 uM KAW C30 H31 N3 O6 c1ccc(cc1)....
15 4CA5 Ki = 0.41 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
16 4C2P - X8Z C9 H15 N O3 S C[C@H](CS)....
17 2OC2 Ki = 3 nM RX3 C33 H36 N3 O7 P c1ccc(cc1)....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 6F9U - D0W C25 H33 N3 O10 CC(=O)N[C@....
2 1UZF - MCO C9 H15 N O3 S C[C@H](CS)....
3 3BKK Ki = 0.83 uM KAF C28 H30 N2 O6 c1ccc(cc1)....
4 1O8A - NXA C4 H7 N O4 C[C@@H](C(....
5 2XY9 Ki = 0.65 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
6 3L3N - LSW C27 H34 N4 O5 c1ccc(cc1)....
7 1UZE - EAL C18 H24 N2 O5 C[C@@H](C(....
8 6H5W - FT8 C19 H24 N2 O4 S2 c1ccc(cc1)....
9 4BZR - K26 C25 H34 N3 O8 P CC[C@H](C)....
10 4APH Ki = 4 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
11 2YDM ic50 = 36.4 nM SLC C9 H13 N O3 Se C=C(C[SeH]....
12 1O86 - GLY C2 H5 N O2 C(C(=O)O)N
13 6F9T - D0Z C26 H40 N4 O9 S CS(=O)(=O)....
14 3BKL Ki = 0.679 uM KAW C30 H31 N3 O6 c1ccc(cc1)....
15 4CA5 Ki = 0.41 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
16 4C2P - X8Z C9 H15 N O3 S C[C@H](CS)....
17 2OC2 Ki = 3 nM RX3 C33 H36 N3 O7 P c1ccc(cc1)....
50% Homology Family (58)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5AMB - MET VAL GLY GLY VAL VAL ILE ALA n/a n/a
2 4CA6 Ki = 180 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
3 2XYD Ki = 150 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
4 6TT1 - 1IU C19 H29 N8 O5 P C[C@H](CP(....
5 4BZS Ki = 75 nM K26 C25 H34 N3 O8 P CC[C@H](C)....
6 5AMA - ASP SER n/a n/a
7 6F9R Ki = 10.6 uM D0W C25 H33 N3 O10 CC(=O)N[C@....
8 6H5X - FT8 C19 H24 N2 O4 S2 c1ccc(cc1)....
9 4UFB - LYS PRO n/a n/a
10 3NXQ - RX4 C21 H31 N4 O8 P C[C@H](C[P....
11 6F9V Ki = 171.9 nM D0Z C26 H40 N4 O9 S CS(=O)(=O)....
12 5AM9 - GLU VAL n/a n/a
13 6TT4 - FT8 C19 H24 N2 O4 S2 c1ccc(cc1)....
14 5AM8 - PHE ARG HIS ASP SER GLY TYR n/a n/a
15 6TT3 - BJ2 C18 H28 N4 O8 C[C@@H](C(....
16 4BXK Ki = 11.21 nM 1IU C19 H29 N8 O5 P C[C@H](CP(....
17 6EN6 Ki = 11.45 nM BJ2 C18 H28 N4 O8 C[C@@H](C(....
18 6EN5 Ki = 11.45 nM BJ2 C18 H28 N4 O8 C[C@@H](C(....
19 4UFA - SAC ASP n/a n/a
20 3ZQZ - SLC C9 H13 N O3 Se C=C(C[SeH]....
21 2X8Z Ki = 11 nM X8Z C9 H15 N O3 S C[C@H](CS)....
22 2X97 Ki = 2200 nM RX4 C21 H31 N4 O8 P C[C@H](C[P....
23 2X93 - X93 C22 H30 N2 O5 C[C@@H](C(....
24 1J36 Ki = 18 nM LPR C21 H31 N3 O5 c1ccc(cc1)....
25 2X96 Ki = 94 uM RX3 C33 H36 N3 O7 P c1ccc(cc1)....
26 5A2R - MLT C4 H6 O5 C([C@H](C(....
27 4AA1 Ki = 76 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
28 2X90 - EAL C18 H24 N2 O5 C[C@@H](C(....
29 2X92 - X92 C21 H28 N2 O5 C[C@@H](C(....
30 1J37 Ki = 1.1 nM X8Z C9 H15 N O3 S C[C@H](CS)....
31 4CA8 Ki = 120 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
32 2X8Y - FLC C6 H5 O7 C(C(=O)[O-....
33 2X94 - X94 C17 H28 N2 O5 CCC[C@@H](....
34 4CA7 Ki = 24 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
35 4ASQ - ARG PRO PRO GLY PHE SER PRO PHE ARG n/a n/a
36 2XHM - K26 C25 H34 N3 O8 P CC[C@H](C)....
37 2X95 - X95 C27 H34 N4 O5 c1ccc(cc1)....
38 4ASR - ARG PRO PRO GLY PHE THR PRO PHE ARG n/a n/a
39 2X91 Ki = 180 nM LPR C21 H31 N3 O5 c1ccc(cc1)....
40 6F9U - D0W C25 H33 N3 O10 CC(=O)N[C@....
41 1UZF - MCO C9 H15 N O3 S C[C@H](CS)....
42 3BKK Ki = 0.83 uM KAF C28 H30 N2 O6 c1ccc(cc1)....
43 1O8A - NXA C4 H7 N O4 C[C@@H](C(....
44 2XY9 Ki = 0.65 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
45 3L3N - LSW C27 H34 N4 O5 c1ccc(cc1)....
46 1UZE - EAL C18 H24 N2 O5 C[C@@H](C(....
47 6H5W - FT8 C19 H24 N2 O4 S2 c1ccc(cc1)....
48 4BZR - K26 C25 H34 N3 O8 P CC[C@H](C)....
49 4APH Ki = 4 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
50 2YDM ic50 = 36.4 nM SLC C9 H13 N O3 Se C=C(C[SeH]....
51 1O86 - GLY C2 H5 N O2 C(C(=O)O)N
52 6F9T - D0Z C26 H40 N4 O9 S CS(=O)(=O)....
53 3BKL Ki = 0.679 uM KAW C30 H31 N3 O6 c1ccc(cc1)....
54 4CA5 Ki = 0.41 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
55 4C2P - X8Z C9 H15 N O3 S C[C@H](CS)....
56 2OC2 Ki = 3 nM RX3 C33 H36 N3 O7 P c1ccc(cc1)....
57 6S1Z ic50 = 1.5 nM KS8 C23 H34 N O5 P c1ccc(cc1)....
58 6S1Y - KSN C10 H16 N2 O7 C(CC(=O)N[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ASP ARG VAL TYR ILE HIS PRO PHE; Similar ligands found: 94
No: Ligand ECFP6 Tc MDL keys Tc
1 ASP ARG VAL TYR ILE HIS PRO PHE 1 1
2 ARG ARG GLU VAL HIS THR TYR TYR 0.598592 0.910448
3 ASP ALA GLU PHE ARG HIS ASP SER 0.583942 0.873016
4 TYR HIS SEP VAL VAL ARG TYR ALA 0.568493 0.797297
5 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.566176 0.823529
6 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.540541 0.808824
7 ALA VAL TYR ASP GLY ARG GLU HIS THR VAL 0.532468 0.910448
8 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.519737 0.90625
9 ARG HIS ARG MLY VAL LEU ARG ASP TYR 0.519481 0.861111
10 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.513699 0.875
11 ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR 0.5125 0.885714
12 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.510949 0.846154
13 GLY VAL TYR ASP GLY ARG GLU HIS THR VAL 0.509554 0.910448
14 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.5 0.890625
15 GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG 0.496689 0.830769
16 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.484076 0.890625
17 ALA ILE LEU HIS ARG LEU LEU GLN 0.479167 0.857143
18 GLU LEU LYS ARG LYS MET ILE TYR MET 0.477124 0.808824
19 PHE TYR ARG TYR GLY PHE VAL ALA ASN PHE 0.469231 0.75
20 GLU LEU ASN ARG LYS MET ILE TYR MET 0.46875 0.826087
21 HIS MET THR GLU VAL VAL ARG ARG CYS 0.467105 0.828571
22 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.465839 0.878788
23 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.463576 0.857143
24 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.463576 0.763158
25 ASP ARG VAL TYR 0.463415 0.714286
26 SER GLU LEU GLU ILE LYS ARG TYR 0.463087 0.835821
27 HIS MET THR GLU VAL VAL ARG HIS CYS 0.458599 0.842857
28 VAL TYR ILE HIS PRO PHE 0.458333 0.760563
29 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.458065 0.80303
30 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.458065 0.818182
31 PHQ LEU VAL ARG TYR 0.457746 0.779412
32 ACE ALA ARG THR GLU VAL TYR NH2 0.450704 0.815385
33 ARG LYS LYS ARG TYR THR VAL VAL GLY ASN 0.448052 0.794118
34 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.446541 0.939394
35 ASN ARG LEU ILE LEU THR GLY 0.446154 0.71875
36 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.445161 0.80303
37 ASP SEP TYR GLU VAL LEU ASP LEU 0.444444 0.630137
38 ARG ILE PHE SER 0.443609 0.723077
39 ALA TYR ARG 0.443548 0.761905
40 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.442953 0.8125
41 ARG GLY TYR VAL TYR GLN GLY LEU 0.442953 0.830769
42 ARG HIS ARG MLY VAL LEU ARG ASP ASN 0.435897 0.767123
43 ASP TYR ILE ASN THR ASN VAL LEU PRO 0.435065 0.716216
44 GLU THR VAL ARG PHE GLN SER ASP 0.434211 0.757576
45 SER ARG TYR TRP ALA ILE ARG THR ARG 0.433735 0.869565
46 ARG GLY PHE ALA LEU M3L SER THR HIS GLY 0.432749 0.75641
47 ASP ALA GLU PHE ARG HIS ASP 0.432624 0.746032
48 SER ARG LYS ILE ASP ASN LEU ASP 0.432432 0.75
49 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.432099 0.80597
50 HIS ILE PHE SER 0.431818 0.698413
51 SER HIS LYS ILE ASP ASN LEU ASP 0.431373 0.779412
52 GLU ARG GLU SEP GLU PHE ASP ILE GLU ASP 0.43125 0.684932
53 ASP GLU LEU GLU ILE LYS ALA TYR 0.42953 0.78125
54 ARG ABA VAL ILE PHE ALA ASN ILE 0.42953 0.796875
55 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.429487 0.75
56 ARG TYR GLY PHE VAL ALA ASN PHE 0.428571 0.833333
57 PCA PHE ARG HIS ASP SER 0.427632 0.859375
58 ALA GLU THR PHE TYR VAL ASP GLY 0.425532 0.656716
59 PHE ARG TYR LEU GLY 0.425532 0.830769
60 ALA LYS ARG HIS ARG MLY VAL LEU ARG ASP 0.424051 0.722222
61 TYR PRO LYS ARG ILE ALA 0.423077 0.802817
62 ALA LYS PHE ARG HIS ASP 0.421769 0.859375
63 SER GLU ILE GLU PHE ALA ARG LEU 0.421053 0.772727
64 ALA ARG THR GLU LEU TYR ARG SER LEU 0.421053 0.820895
65 SER ASP TYR GLN ARG LEU 0.42029 0.857143
66 ALA LYS ARG HIS ARG MLZ VAL LEU ARG ASP 0.419355 0.753623
67 GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.419355 0.876923
68 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.419162 0.77027
69 ARG ABA PHE ILE PHE ALA ASN ILE 0.418919 0.784615
70 ILE LEU ALA LYS PHE LEU HIS ARG LEU 0.41875 0.859375
71 TYR TYR SER ILE ILE PRO HIS SER ILE 0.41875 0.736842
72 GLY ASP GLU VAL LYS VAL PHE ARG 0.418301 0.753846
73 GLU VAL TYR GLU SER 0.416667 0.676923
74 SER HIS PRO ARG PRO ILE ARG VAL 0.416149 0.76
75 ALA ARG LYS ILE ASP ASN LEU ASP 0.414966 0.757576
76 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.414634 0.808219
77 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.414013 0.787879
78 LEU ARG ASN GLN SER VAL PHE ASN PHE 0.411765 0.779412
79 VAL LYS VAL VAL ALA LYS LYS TYR ARG ASN 0.409722 0.846154
80 TYR TYR SER ILE ALA PRO HIS SER ILE 0.408537 0.714286
81 HIS SER ILE THR TYR LEU LEU PRO VAL 0.408284 0.76
82 SER LEU ARG PHE LEU TYR GLU GLY 0.407895 0.808824
83 ARG ARG ARG VAL ARG 00S 0.406015 0.681818
84 GLU LYS VAL HIS VAL GLN 0.405594 0.765625
85 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.404908 0.791667
86 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.404908 0.772727
87 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.404762 0.823529
88 ALA ILE ARG SER 0.404762 0.676923
89 ALA ARG SER HIS SEP TYR PRO ALA 0.404624 0.716049
90 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.404624 0.802817
91 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.404494 0.813333
92 SER SER ILE GLU PHE ALA ARG LEU 0.403846 0.761194
93 PTR LEU ARG VAL ALA 0.402778 0.71831
94 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.401163 0.898551
Similar Ligands (3D)
Ligand no: 1; Ligand: ASP ARG VAL TYR ILE HIS PRO PHE; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CA5; Ligand: 3EF; 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: 4ca5.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
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