Receptor
PDB id Resolution Class Description Source Keywords
4CA6 1.91 Å EC: 3.4.15.1 HUMAN ANGIOTENSIN CONVERTING ENZYME N-DOMAIN 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN B:1001;
A:1001;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
CL A:1002;
B:1003;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
P6G B:1622;
Invalid;
none;
submit data
282.331 C12 H26 O7 C(COC...
PEG B:1623;
A:1624;
A:1622;
B:1624;
B:1621;
A:1626;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
FUC NAG B:1611;
A:1611;
Invalid;
Invalid;
none;
none;
submit data
367.351 n/a O=C(N...
NAG NAG B:1614;
A:1614;
Invalid;
Invalid;
none;
none;
submit data
408.404 n/a O=C(N...
3EF A:1630;
B:1630;
Valid;
Valid;
none;
none;
Ki = 180 nM
711.697 C38 H38 N3 O9 P c1ccc...
NAG NAG FUC BMA A:1616;
Invalid;
none;
submit data n/a n/a n/a n/a
NAG NAG BMA B:1616;
Invalid;
none;
submit data
570.545 n/a O=C(N...
PG4 A:1625;
Invalid;
none;
submit data
194.226 C8 H18 O5 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BXK 2.2 Å EC: 3.4.15.1 CRYSTAL STRUCTURE OF THE ANGIOTENSIN-1 CONVERTING ENZYME N- DOMAIN IN COMPLEX WITH A DOMAIN-SPECIFIC INHIBITOR HOMO SAPIENS HYDROLASE METALLOPROTEASE PROTEASE INHIBITOR
Ref.: FRAGMENT-BASED DESIGN FOR THE DEVELOPMENT OF N-DOMA SELECTIVE ANGIOTENSIN-1 CONVERTING ENZYME INHIBITOR CLIN.SCI. V. 126 305 2014
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 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 4UFB - LYS PRO n/a n/a
7 3NXQ - RX4 C21 H31 N4 O8 P C[C@H](C[P....
8 5AM9 - GLU VAL n/a n/a
9 5AM8 - PHE ARG HIS ASP SER GLY TYR n/a n/a
10 4BXK Ki = 11.21 nM 1IU C19 H29 N8 O5 P C[C@H](CP(....
11 4UFA - SAC ASP n/a n/a
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 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 4UFB - LYS PRO n/a n/a
7 3NXQ - RX4 C21 H31 N4 O8 P C[C@H](C[P....
8 5AM9 - GLU VAL n/a n/a
9 5AM8 - PHE ARG HIS ASP SER GLY TYR n/a n/a
10 4BXK Ki = 11.21 nM 1IU C19 H29 N8 O5 P C[C@H](CP(....
11 4UFA - SAC ASP n/a n/a
50% Homology Family (45)
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 4UFB - LYS PRO n/a n/a
7 3NXQ - RX4 C21 H31 N4 O8 P C[C@H](C[P....
8 5AM9 - GLU VAL n/a n/a
9 5AM8 - PHE ARG HIS ASP SER GLY TYR n/a n/a
10 4BXK Ki = 11.21 nM 1IU C19 H29 N8 O5 P C[C@H](CP(....
11 4UFA - SAC ASP n/a n/a
12 3ZQZ - SLC C9 H13 N O3 Se C=C(C[SeH]....
13 2X8Z Ki = 11 nM X8Z C9 H15 N O3 S C[C@H](CS)....
14 2X97 Ki = 2200 nM RX4 C21 H31 N4 O8 P C[C@H](C[P....
15 2X93 - X93 C22 H30 N2 O5 C[C@@H](C(....
16 1J36 Ki = 18 nM LPR C21 H31 N3 O5 c1ccc(cc1)....
17 2X96 Ki = 94 uM RX3 C33 H36 N3 O7 P c1ccc(cc1)....
18 5A2R - MLT C4 H6 O5 C([C@H](C(....
19 4AA1 Ki = 76 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
20 2X90 - EAL C18 H24 N2 O5 C[C@@H](C(....
21 2X92 - X92 C21 H28 N2 O5 C[C@@H](C(....
22 1J37 Ki = 1.1 nM MCO C9 H15 N O3 S C[C@H](CS)....
23 4CA8 Ki = 120 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
24 2X8Y - FLC C6 H5 O7 C(C(=O)[O-....
25 2X94 - X94 C17 H28 N2 O5 CCC[C@@H](....
26 4CA7 Ki = 24 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
27 4ASQ - ARG PRO PRO GLY PHE SER PRO PHE ARG n/a n/a
28 2XHM - K26 C25 H34 N3 O8 P CC[C@H](C)....
29 2X95 - X95 C27 H34 N4 O5 c1ccc(cc1)....
30 4ASR - ARG PRO PRO GLY PHE THR PRO PHE ARG n/a n/a
31 2X91 Ki = 180 nM LPR C21 H31 N3 O5 c1ccc(cc1)....
32 1UZF - MCO C9 H15 N O3 S C[C@H](CS)....
33 3BKK Ki = 0.83 uM KAF C28 H30 N2 O6 c1ccc(cc1)....
34 1O8A - NXA C4 H7 N O4 C[C@@H](C(....
35 2XY9 Ki = 0.41 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
36 3L3N - LSW C27 H34 N4 O5 c1ccc(cc1)....
37 1UZE - EAL C18 H24 N2 O5 C[C@@H](C(....
38 4BZR - K26 C25 H34 N3 O8 P CC[C@H](C)....
39 4APH Ki = 4 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
40 2YDM ic50 = 36.4 nM SLC C9 H13 N O3 Se C=C(C[SeH]....
41 1O86 - GLY C2 H5 N O2 C(C(=O)O)N
42 3BKL Ki = 0.679 uM KAW C30 H31 N3 O6 c1ccc(cc1)....
43 4CA5 Ki = 0.41 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
44 4C2P - X8Z C9 H15 N O3 S C[C@H](CS)....
45 2OC2 Ki = 3 nM RX3 C33 H36 N3 O7 P c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3EF; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 3ES 1 1
2 3EF 1 1
3 BD5 0.46789 0.634921
4 R45 0.412214 0.771429
5 5MR 0.406015 0.8
6 CX1 0.401515 0.676056
7 R4C 0.4 0.728571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BXK; Ligand: 1IU; Similar sites found: 29
This union binding pocket(no: 1) in the query (biounit: 4bxk.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5EHR 5OD 0.02708 0.40804 1.3308
2 5KDX GAL TNR 0.007659 0.44715 1.74881
3 4TMN 0PK 0.0007355 0.45249 2.21519
4 1K1Y MAL 0.04489 0.40045 2.7027
5 3R9V DXC 0.01438 0.43603 2.7972
6 3AHO 3A2 0.0000003853 0.4822 3.36879
7 1AUA BOG 0.01671 0.43098 3.37838
8 3D3X ARG ILE MET GLU NH2 0.002136 0.43595 3.51288
9 1G27 BB1 0.001407 0.45509 3.57143
10 5V4R MGT 0.00263 0.47207 3.7037
11 1RL4 BRR 0.01172 0.43935 3.7234
12 3E3U NVC 0.00146 0.46727 4.06091
13 4K90 MLA 0.01776 0.42945 4.18605
14 1LQY BB2 0.001053 0.46513 4.34783
15 1XK5 TPG 0.03245 0.41037 5.39216
16 1S17 GNR 0.002412 0.44428 6.11111
17 5UGW GSH 0.002951 0.4948 6.28571
18 1WS1 BB2 0.0007879 0.47564 6.41026
19 4XCP PLM 0.03096 0.41718 6.47059
20 5JF2 SF7 0.003205 0.43857 6.86275
21 2VWA PTY 0.005798 0.46077 6.93069
22 4UCC ZKW 0.03008 0.43743 7.29614
23 5A3Y VAL LYS 0.01645 0.43323 7.48175
24 4AR8 IP8 GLY PRO ALA 0.0008244 0.47469 7.61421
25 5UC9 MYR 0.04873 0.40688 8.84956
26 4WKI 3PW 0.005137 0.44457 8.93617
27 5OCA 9QZ 0.03956 0.42234 9.67742
28 4YSX E23 0.01996 0.42677 17.3077
29 3G5K BB2 0.003238 0.45025 21.3115
Pocket No.: 2; Query (leader) PDB : 4BXK; Ligand: 1IU; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4bxk.bio2) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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