Receptor
PDB id Resolution Class Description Source Keywords
6s1y 2.2 Å EC: 3.4.-.- CRYSTAL STRUCTURE OF ANOPHELES GAMBIAE ANOACE2 IN COMPLEX WI POLYGLUTAMIC ACID. ANOPHELES GAMBIAE METALLOPROTEASE MOSQUITO CONTROL INSECTICIDE DESIGN HYDRO
Ref.: CRYSTAL STRUCTURES OF ANGIOTENSIN-CONVERTING ENZYME ANOPHELES GAMBIAE IN ITS NATIVE FORM AND WITH A BOU INHIBITOR. BIOCHEM.J. V. 476 3505 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG C:1;
 Invalid;
 none;
 submit data
408.404 n/a O=C(N...
EDO A:707;
A:708;
 Invalid;
Invalid;
 none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
PEG A:706;
 Invalid;
 none;
 submit data
106.12 C4 H10 O3 C(COC...
NAG NAG BMA B:1;
 Invalid;
 none;
 submit data
570.545 n/a O=C(N...
ZN A:709;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
KSN A:710;
 Valid;
 Atoms found MORE than expected: % Diff = 2;
 submit data
276.243 C10 H16 N2 O7 C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6S1Z 2.5 Å EC: 3.4.-.- CRYSTAL STRUCTURE OF ANOPHELES GAMBIAE ANOACE2 IN COMPLEX WI FOSINOPRILAT ANOPHELES GAMBIAE METALLOPROTEASE MOSQUITO CONTROL INSECTICIDE DESIGN FOSINHYDROLASE
Ref.: CRYSTAL STRUCTURES OF ANGIOTENSIN-CONVERTING ENZYME ANOPHELES GAMBIAE IN ITS NATIVE FORM AND WITH A BOU INHIBITOR. BIOCHEM.J. V. 476 3505 2019
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6S1Z ic50 = 1.5 nM KS8 C23 H34 N O5 P c1ccc(cc1)....
2 6S1Y - KSN C10 H16 N2 O7 C(CC(=O)N[....
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3ZQZ - SLC C9 H13 N O3 Se C=C(C[SeH]....
2 2X8Z Ki = 11 nM X8Z C9 H15 N O3 S C[C@H](CS)....
3 2X97 Ki = 2200 nM RX4 C21 H31 N4 O8 P C[C@H](C[P....
4 2X93 - X93 C22 H30 N2 O5 C[C@@H](C(....
5 1J36 Ki = 18 nM LPR C21 H31 N3 O5 c1ccc(cc1)....
6 2X96 Ki = 94 uM RX3 C33 H36 N3 O7 P c1ccc(cc1)....
7 5A2R - MLT C4 H6 O5 C([C@H](C(....
8 4AA1 Ki = 76 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
9 2X90 - EAL C18 H24 N2 O5 C[C@@H](C(....
10 2X92 - X92 C21 H28 N2 O5 C[C@@H](C(....
11 1J37 Ki = 1.1 nM X8Z C9 H15 N O3 S C[C@H](CS)....
12 4CA8 Ki = 120 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
13 2X8Y - FLC C6 H5 O7 C(C(=O)[O-....
14 2X94 - X94 C17 H28 N2 O5 CCC[C@@H](....
15 4CA7 Ki = 24 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
16 4ASQ - ARG PRO PRO GLY PHE SER PRO PHE ARG n/a n/a
17 2XHM - K26 C25 H34 N3 O8 P CC[C@H](C)....
18 2X95 - X95 C27 H34 N4 O5 c1ccc(cc1)....
19 4ASR - ARG PRO PRO GLY PHE THR PRO PHE ARG n/a n/a
20 2X91 Ki = 180 nM LPR C21 H31 N3 O5 c1ccc(cc1)....
21 6S1Z ic50 = 1.5 nM KS8 C23 H34 N O5 P c1ccc(cc1)....
22 6S1Y - KSN C10 H16 N2 O7 C(CC(=O)N[....
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: KSN; Similar ligands found: 36
No: Ligand ECFP6 Tc MDL keys Tc
1 KSN 1 1
2 3GC 0.636364 0.857143
3 2G2 0.568965 0.659574
4 GGL 0.552632 0.774194
5 GLU 0.552632 0.774194
6 DGL 0.552632 0.774194
7 HGS 0.537037 0.775
8 16E 0.530612 0.848485
9 GSH 0.528302 0.789474
10 3O3 0.510638 0.72973
11 GS8 0.491228 0.666667
12 GDS 0.491228 0.738095
13 HGA 0.488372 0.717949
14 NLG 0.488372 0.787879
15 GSM 0.482759 0.731707
16 KKA 0.480769 0.885714
17 MEQ 0.477273 0.771429
18 AHE 0.474576 0.75
19 TNA 0.470588 0.736842
20 HGD 0.466667 0.738095
21 MHI 0.465517 0.911765
22 AE5 0.458333 0.684211
23 BWS 0.454545 0.763158
24 SUO 0.431373 0.882353
25 TGG 0.430769 0.75
26 SN0 0.428571 0.823529
27 SHR 0.425926 0.771429
28 D6E 0.423077 0.675
29 3KS 0.421875 0.885714
30 NSK 0.415094 0.857143
31 MUD 0.415094 0.642857
32 ZGL 0.404762 0.84375
33 GLN 0.404762 0.870968
34 DGN 0.404762 0.870968
35 BC8 0.403846 0.710526
36 SUG 0.403509 0.731707
Similar Ligands (3D)
Ligand no: 1; Ligand: KSN; 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 : 6S1Z; Ligand: KS8; 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: 6s1z.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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