Receptor
PDB id Resolution Class Description Source Keywords
4APH 1.99 Å EC: 3.4.15.1 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
529.642 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 A:1631;
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: 3.4.15.1 HUMAN ANGIOTENSIN CONVERTING ENZYME IN COMPLEX WITH A PHOSPHINIC 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 4 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 = 0.41 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 4 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 = 0.41 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 (53)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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 = 180 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
4 4BZS Ki = 75 nM K26 C25 H34 N3 O8 P CC[C@H](C)....
5 5AMA - ASP SER n/a n/a
6 6F9R Ki = 10.6 uM D0W C25 H33 N3 O10 CC(=O)N[C@....
7 6H5X - FT8 C19 H24 N2 O4 S2 c1ccc(cc1)....
8 4UFB - LYS PRO n/a n/a
9 3NXQ - RX4 C21 H31 N4 O8 P C[C@H](C[P....
10 6F9V Ki = 171.9 nM D0Z C26 H40 N4 O9 S CS(=O)(=O)....
11 5AM9 - GLU VAL n/a n/a
12 5AM8 - PHE ARG HIS ASP SER GLY TYR n/a n/a
13 4BXK Ki = 11.21 nM 1IU C19 H29 N8 O5 P C[C@H](CP(....
14 6EN6 Ki = 11.45 nM BJ2 C18 H28 N4 O8 C[C@@H](C(....
15 6EN5 Ki = 11.45 nM BJ2 C18 H28 N4 O8 C[C@@H](C(....
16 4UFA - SAC ASP n/a n/a
17 3ZQZ - SLC C9 H13 N O3 Se C=C(C[SeH]....
18 2X8Z Ki = 11 nM X8Z C9 H15 N O3 S C[C@H](CS)....
19 2X97 Ki = 2200 nM RX4 C21 H31 N4 O8 P C[C@H](C[P....
20 2X93 - X93 C22 H30 N2 O5 C[C@@H](C(....
21 1J36 Ki = 18 nM LPR C21 H31 N3 O5 c1ccc(cc1)....
22 2X96 Ki = 94 uM RX3 C33 H36 N3 O7 P c1ccc(cc1)....
23 5A2R - MLT C4 H6 O5 C([C@H](C(....
24 4AA1 Ki = 76 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
25 2X90 - EAL C18 H24 N2 O5 C[C@@H](C(....
26 2X92 - X92 C21 H28 N2 O5 C[C@@H](C(....
27 1J37 Ki = 1.1 nM MCO C9 H15 N O3 S C[C@H](CS)....
28 4CA8 Ki = 120 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
29 2X8Y - FLC C6 H5 O7 C(C(=O)[O-....
30 2X94 - X94 C17 H28 N2 O5 CCC[C@@H](....
31 4CA7 Ki = 24 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
32 4ASQ - ARG PRO PRO GLY PHE SER PRO PHE ARG n/a n/a
33 2XHM - K26 C25 H34 N3 O8 P CC[C@H](C)....
34 2X95 - X95 C27 H34 N4 O5 c1ccc(cc1)....
35 4ASR - ARG PRO PRO GLY PHE THR PRO PHE ARG n/a n/a
36 2X91 Ki = 180 nM LPR C21 H31 N3 O5 c1ccc(cc1)....
37 6F9U - D0W C25 H33 N3 O10 CC(=O)N[C@....
38 1UZF - MCO C9 H15 N O3 S C[C@H](CS)....
39 3BKK Ki = 0.83 uM KAF C28 H30 N2 O6 c1ccc(cc1)....
40 1O8A - NXA C4 H7 N O4 C[C@@H](C(....
41 2XY9 Ki = 0.41 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
42 3L3N - LSW C27 H34 N4 O5 c1ccc(cc1)....
43 1UZE - EAL C18 H24 N2 O5 C[C@@H](C(....
44 6H5W - FT8 C19 H24 N2 O4 S2 c1ccc(cc1)....
45 4BZR - K26 C25 H34 N3 O8 P CC[C@H](C)....
46 4APH Ki = 4 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
47 2YDM ic50 = 36.4 nM SLC C9 H13 N O3 Se C=C(C[SeH]....
48 1O86 - GLY C2 H5 N O2 C(C(=O)O)N
49 6F9T - D0Z C26 H40 N4 O9 S CS(=O)(=O)....
50 3BKL Ki = 0.679 uM KAW C30 H31 N3 O6 c1ccc(cc1)....
51 4CA5 Ki = 0.41 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
52 4C2P - X8Z C9 H15 N O3 S C[C@H](CS)....
53 2OC2 Ki = 3 nM RX3 C33 H36 N3 O7 P c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ASP ARG VAL TYR ILE HIS PRO PHE; Similar ligands found: 45
No: Ligand ECFP6 Tc MDL keys Tc
1 ASP ARG VAL TYR ILE HIS PRO PHE 1 1
2 VAL TYR ILE HIS PRO PHE 0.615385 0.983871
3 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.584615 0.884058
4 TYR TYR SER ILE ILE PRO HIS SER ILE 0.584615 0.884058
5 TYR TYR SER ILE ALA PRO HIS SER ILE 0.567164 0.884058
6 DTY ILE ARG LEU LPD 0.52 0.838235
7 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.51049 0.897059
8 HIS SER ILE THR TYR LEU LEU PRO VAL 0.506944 0.884058
9 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.47482 0.780822
10 ACE PHE HIS PRO ALA NH2 0.471074 0.870968
11 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.470199 0.938462
12 VAL TYR PRO IAS HIS ALA 0.470149 0.893939
13 SER HIS PRO ARG PRO ILE ARG VAL 0.468085 0.756757
14 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.457516 0.923077
15 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.457364 0.80597
16 HIS ILE ALA ALA 0.45098 0.688525
17 HIS ILE PHE SER 0.448276 0.721311
18 ALA ILE HIS 0.446602 0.693548
19 HIS VAL GLY PRO ILE ALA 0.444444 0.846154
20 GLN ASN TYR PRO ILE VAL GLN 0.441176 0.863636
21 PRO HIS PRO PHE HIS LAV ILE HIS LYS 0.435897 0.875
22 TYR SEP PRO THR SEP PRO SER 0.434109 0.72
23 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.433566 0.828571
24 HIS ALA GLY PRO ILE ALA 0.432 0.846154
25 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.430556 0.84058
26 ASN ARG PRO VAL TYR ILE PRO PRO PRO PRO 0.428571 0.890625
27 ASP ILE ASN TYR TYR THR SER GLU PRO 0.426573 0.828571
28 DHI PRO PHE HIS LEU LEU VAL TYR 0.424837 0.9375
29 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.423841 0.774648
30 ALA ARG SER HIS SEP TYR PRO ALA 0.423077 0.75641
31 SER LEU PHE HIS 22G THR PRO 0.423077 0.857143
32 PHE ASN PHE PRO GLN ILE THR 0.42029 0.808824
33 ACE TYR PRO ILE GLN GLU THR 0.42029 0.861538
34 PHE LEU PRO HIS ALY TYR ASP VAL LYS LEU 0.419753 0.909091
35 TYR PRO LYS ARG ILE ALA 0.415493 0.852941
36 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.412587 0.826087
37 GLU ALA ASP PRO THR GLY HIS SER TYR 0.411392 0.855072
38 ARG LEU TYR HIS SEP LEU PRO ALA 0.411392 0.769231
39 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.410596 0.797101
40 DVA DPR GLY DSN DGN DHI DTY DAS DSN 0.407895 0.842857
41 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.407895 0.783784
42 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.402685 0.876923
43 ACE ALA PRO GLN VAL STA VAL MET HIS PRO 0.402597 0.767123
44 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.401274 0.865672
45 TYR PRO PHE PHE NH2 0.4 0.854839
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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