Receptor
PDB id Resolution Class Description Source Keywords
3B37 1.7 Å EC: 3.4.11.2 CRYSTAL STRUCTURE OF E. COLI AMINOPEPTIDASE N IN COMPLEX WIT ESCHERICHIA COLI K12 AMINOPEPTIDASE N PROTEASE HYDROLASE THERMOLYSIN TYROSINEMEMBRANE METAL-BINDING METALLOPROTEASE
Ref.: STRUCTURAL BASIS FOR THE UNUSUAL SPECIFICITY OF ESC COLI AMINOPEPTIDASE N. BIOCHEMISTRY V. 47 5303 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:970;
A:971;
A:972;
A:973;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MLI A:980;
Invalid;
none;
submit data
102.046 C3 H2 O4 C(C(=...
NA A:951;
A:952;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
TYR A:900;
Valid;
none;
submit data
181.189 C9 H11 N O3 c1cc(...
ZN A:950;
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
2ZXG 1.55 Å EC: 3.4.11.2 AMINOPEPTIDASE N COMPLEXED WITH THE AMINOPHOSPHINIC INHIBITO PL250, A TRANSITION STATE ANALOGUE ESCHERICHIA COLI K-12 CLAN MA FAMILY M1 ZINC PEPTIDASE INHIBITOR COMPLEX TRANSSTATE AMINOPEPTIDASE CELL INNER MEMBRANE CELL MEMBRANE HYDROLASE MEMBRANE METAL-BINDING METALLOPROTEASE PROTEA
Ref.: STRUCTURE OF AMINOPEPTIDASE N FROM ESCHERICHIA COLI COMPLEXED WITH THE TRANSITION-STATE ANALOGUE AMINOP INHIBITOR PL250 ACTA CRYSTALLOGR.,SECT.D V. 65 814 2009
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5MFT Ki = 34 nM 7MF C17 H19 Br N O2 c1ccc(cc1)....
2 3B3B - TRP C11 H12 N2 O2 c1ccc2c(c1....
3 3B2X - LYS C6 H15 N2 O2 C(CC[NH3+]....
4 4Q4I ic50 = 0.047 uM L2O VAL VAL ASP n/a n/a
5 5MFR Ki = 50000 nM 7MK C11 H16 N O2 c1ccc2c(c1....
6 3B34 - PHE C9 H11 N O2 c1ccc(cc1)....
7 2ZXG Ki = 15 nM S23 C21 H27 N2 O5 P C[C@H](N)[....
8 3B37 - TYR C9 H11 N O3 c1cc(ccc1C....
9 2HPT - BES C16 H24 N2 O4 CC(C)C[C@@....
10 6G8B - 7MF C17 H19 Br N O2 c1ccc(cc1)....
11 2DQM - BES C16 H24 N2 O4 CC(C)C[C@@....
12 5MFS Ki = 330 nM 7ML C17 H20 N O2 c1ccc(cc1)....
13 3KED ic50 = 3.6 mM DAB C4 H10 N2 O2 C(CN)[C@@H....
14 3QJX - SER C3 H7 N O3 C([C@@H](C....
15 4Q4E ic50 = 0.19 uM BB2 C19 H35 N3 O5 CCCCC[C@H]....
16 3B2P - ARG C6 H15 N4 O2 C(C[C@@H](....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5MFT Ki = 34 nM 7MF C17 H19 Br N O2 c1ccc(cc1)....
2 3B3B - TRP C11 H12 N2 O2 c1ccc2c(c1....
3 3B2X - LYS C6 H15 N2 O2 C(CC[NH3+]....
4 4Q4I ic50 = 0.047 uM L2O VAL VAL ASP n/a n/a
5 5MFR Ki = 50000 nM 7MK C11 H16 N O2 c1ccc2c(c1....
6 3B34 - PHE C9 H11 N O2 c1ccc(cc1)....
7 2ZXG Ki = 15 nM S23 C21 H27 N2 O5 P C[C@H](N)[....
8 3B37 - TYR C9 H11 N O3 c1cc(ccc1C....
9 2HPT - BES C16 H24 N2 O4 CC(C)C[C@@....
10 6G8B - 7MF C17 H19 Br N O2 c1ccc(cc1)....
11 2DQM - BES C16 H24 N2 O4 CC(C)C[C@@....
12 5MFS Ki = 330 nM 7ML C17 H20 N O2 c1ccc(cc1)....
13 3KED ic50 = 3.6 mM DAB C4 H10 N2 O2 C(CN)[C@@H....
14 3QJX - SER C3 H7 N O3 C([C@@H](C....
15 4Q4E ic50 = 0.19 uM BB2 C19 H35 N3 O5 CCCCC[C@H]....
16 3B2P - ARG C6 H15 N4 O2 C(C[C@@H](....
50% Homology Family (52)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5MFT Ki = 34 nM 7MF C17 H19 Br N O2 c1ccc(cc1)....
2 3B3B - TRP C11 H12 N2 O2 c1ccc2c(c1....
3 3B2X - LYS C6 H15 N2 O2 C(CC[NH3+]....
4 4Q4I ic50 = 0.047 uM L2O VAL VAL ASP n/a n/a
5 5MFR Ki = 50000 nM 7MK C11 H16 N O2 c1ccc2c(c1....
6 3B34 - PHE C9 H11 N O2 c1ccc(cc1)....
7 2ZXG Ki = 15 nM S23 C21 H27 N2 O5 P C[C@H](N)[....
8 3B37 - TYR C9 H11 N O3 c1cc(ccc1C....
9 2HPT - BES C16 H24 N2 O4 CC(C)C[C@@....
10 6G8B - 7MF C17 H19 Br N O2 c1ccc(cc1)....
11 2DQM - BES C16 H24 N2 O4 CC(C)C[C@@....
12 5MFS Ki = 330 nM 7ML C17 H20 N O2 c1ccc(cc1)....
13 3KED ic50 = 3.6 mM DAB C4 H10 N2 O2 C(CN)[C@@H....
14 3QJX - SER C3 H7 N O3 C([C@@H](C....
15 4Q4E ic50 = 0.19 uM BB2 C19 H35 N3 O5 CCCCC[C@H]....
16 3B2P - ARG C6 H15 N4 O2 C(C[C@@H](....
17 6EA1 Ki = 331 nM J0Y C17 H11 F7 N2 O3 c1cc(ccc1c....
18 4K5N Ki = 127 uM 1OU C8 H13 N4 O3 P [H]/N=C(/N....
19 4R5T Ki = 0.8 uM R5T C16 H20 N4 O4 CC(C)(C)OC....
20 4ZX6 Ki = 5.4 uM 4U6 C20 H24 N4 O4 CC(C)(C)C(....
21 4K5P Ki = 345 uM 1OS C8 H12 N3 O3 P [H]/N=C(c1....
22 6EAB Ki = 431 nM J2D C20 H19 F3 N2 O4 c1cc(ccc1c....
23 4ZX5 Ki = 0.64 uM 4TM C17 H20 N2 O3 S CC(C)(C)C(....
24 3EBH Ki = 478.2 nM BES C16 H24 N2 O4 CC(C)C[C@@....
25 6EE4 Ki = 202 nM J4S C19 H17 F3 N2 O3 c1cc(ccc1c....
26 4ZX4 Ki = 0.078 uM 4TL C19 H19 F3 N2 O3 CC(C)(C)C(....
27 4ZW7 Ki = 19 uM 4SZ C19 H19 F3 N2 O4 CC(C)(C)OC....
28 4ZW3 Ki = 0.027 uM 4S9 C13 H17 Br N2 O4 CC(C)(C)OC....
29 6EED Ki = 812 nM J6A C22 H23 F3 N2 O3 c1cc(ccc1c....
30 4K5M Ki = 193 uM 1OV C5 H15 N4 O3 P [H]/N=C(/N....
31 4ZW8 Ki = 1.1 uM 4T2 C20 H24 N4 O5 CC(C)(C)OC....
32 4ZX3 Ki = 0.065 uM 4TK C13 H17 Br N2 O3 CC(C)(C)C(....
33 3Q44 Ki = 490 nM D50 C23 H30 N2 O5 CC(C)C[C@@....
34 6EE3 Ki = 137 nM J4V C25 H25 F3 N2 O3 c1cc(ccc1c....
35 3Q43 Ki = 43 nM D66 C17 H26 N2 O5 CC(C)C[C@@....
36 4ZW5 Ki = 37 uM 4SA C19 H22 N2 O4 CC(C)(C)OC....
37 4X2U - TOD C16 H22 N2 O6 CC(C)C[C@H....
38 6EE6 Ki = 216 nM J4P C21 H21 F3 N2 O3 c1cc(ccc1c....
39 3T8V Ki = 260 nM BTJ C54 H67 N7 O11 C[C@@H](C(....
40 4K5O Ki = 104 uM 1OT C10 H12 N3 O3 P c1cnn(c1)c....
41 4R5X Ki = 5.5 uM R5X C18 H17 N5 O3 c1cc(cc(c1....
42 6EA2 Ki = 285 nM J1G C20 H19 F3 N2 O3 c1cc(ccc1c....
43 3EBI Ki = 79 nM BEY C19 H24 N O4 P c1ccc(cc1)....
44 4ZW6 Ki = 1.9 uM 4SY C17 H22 N4 O4 CC(C)(C)OC....
45 6EAA Ki = 818 nM J1V C21 H21 F3 N2 O3 c1cc(ccc1c....
46 4R5V Ki = 0.7 uM R5V C16 H20 N4 O3 CC(C)(C)C(....
47 4K5L Ki = 11 uM 19N C6 H17 N4 O3 P [H]/N=C(N)....
48 4QHP Ki = 9 nM 32Q C20 H27 N2 O4 P c1ccc(cc1)....
49 4QIR Ki = 112 nM 379 C18 H23 N2 O4 P c1ccc(cc1)....
50 4QUO Ki = 12 nM 3DZ C20 H27 N2 O4 P c1ccc(cc1)....
51 4QPE - 37E C8 H19 N2 O3 P C1CCC(CC1)....
52 4QME Ki = 302 nM 37B C19 H24 N O4 P c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TYR; Similar ligands found: 30
No: Ligand ECFP6 Tc MDL keys Tc
1 TYR 1 1
2 DTY 1 1
3 TYC 0.694444 0.78125
4 PFF 0.657895 0.741935
5 4BF 0.615385 0.741935
6 PHI 0.615385 0.741935
7 TFQ 0.595238 0.666667
8 0A1 0.585366 0.9
9 7N8 0.585366 0.666667
10 4AF 0.585366 0.827586
11 4CF 0.571429 0.733333
12 PHE 0.564103 0.814815
13 DPN 0.564103 0.814815
14 34H 0.564103 0.666667
15 PBF 0.531915 0.8
16 PTR 0.521739 0.675
17 AEG 0.513514 0.689655
18 DAH 0.5 0.84375
19 3NF 0.478261 0.764706
20 TYE 0.475 0.8
21 IYR 0.468085 0.818182
22 YOF 0.468085 0.818182
23 4HP 0.447368 0.642857
24 2LT 0.444444 0.794118
25 485 0.442623 0.613636
26 E42 0.433962 0.9
27 33S 0.416667 0.741935
28 HPP 0.414634 0.655172
29 NAL 0.411765 0.766667
30 AZY 0.4 0.658537
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ZXG; Ligand: S23; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 2zxg.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 4KX8 L2O VAL VAL ASP 17.5862
2 2XQ0 BES 28.9557
3 4GAA BES 33.0049
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