Receptor
PDB id Resolution Class Description Source Keywords
5JI6 2.15 Å EC: 3.4.11.18 POTENT, REVERSIBLE METAP2 INHIBITORS VIA FBDD HOMO SAPIENS HYDROLASE PEPTIDASE METAL ION BINDING PROTEOLYSIS HYDROLHYDROLASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF POTENT, REVERSIBLE METAP2 INHIBITORS V FRAGMENT BASED DRUG DISCOVERY AND STRUCTURE BASED D DESIGN-PART 1. BIOORG.MED.CHEM.LETT. V. 26 2774 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:503;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
MN A:501;
A:502;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
6KN A:504;
Valid;
none;
ic50 = 0.011 uM
277.245 C14 H10 F3 N3 Cc1cn...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
7A16 1.9 Å EC: 3.4.11.18 CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN CO AN INHIBITOR GSK2229238A (COMPOUND 43) HOMO SAPIENS METHIONINE AMINOPEPTIDASE-2 HYDROLASE
Ref.: STRUCTURE-BASED OPTIMISATION OF ORALLY ACTIVE & REV METAP-2 INHIBITORS MAINTAINING A TIGHT 'MOLECULAR B BIOORG.MED.CHEM.LETT. V. 30 27533 2020
Members (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2GA2 ic50 = 3 uM A19 C13 H9 Br Cl N O4 S c1cc(ccc1S....
2 2ADU Ki = 18 nM R20 C9 H9 N3 Cc1cccc(c1....
3 7A14 ic50 = 0.00000001 M QVB C18 H16 Cl F N2 O2 CC(C)Oc1cc....
4 6QEI - HZE C22 H24 F2 N4 O2 CC(C)Oc1cc....
5 6QEF ic50 = 0.06 uM HZW C18 H16 Cl F N2 O3 c1ccc(cc1)....
6 6QEJ - HZT C14 H13 F N4 O2 S2 c1cc(sc1)S....
7 6QEH - HZQ C9 H6 Cl N O c1cc2c(ccc....
8 7A12 ic50 = 0.00000001 M QVK C15 H11 Cl N2 O c1ccc(cc1)....
9 7A16 ic50 = 0.00000001 M HZE C22 H24 F2 N4 O2 CC(C)Oc1cc....
10 1R58 - AO5 C15 H22 Cl N3 O3 S CC(C)SCC[C....
11 5JHU - 6KO C18 H19 N5 O3 COc1ccccc1....
12 1YW9 ic50 = 0.019 uM A84 C22 H25 F N2 O4 S CN(C)CC=C/....
13 2EA2 ic50 = 0.016 uM F77 C16 H16 F N O4 S CCc1ccc(c(....
14 7A15 ic50 = 0.00000001 M QV5 C22 H24 Cl F N4 O2 CC(C)Oc1cc....
15 6QEG ic50 = 0.05 uM K4K C17 H18 N2 O3 S c1ccc(cc1)....
16 5LYX ic50 = 0.038 uM 7BF C19 H18 N6 O c1cc2cnccc....
17 5JI6 ic50 = 0.011 uM 6KN C14 H10 F3 N3 Cc1cnccc1c....
18 5JFR ic50 = 5 nM 6KP C16 H11 F N6 Cc1c(cc2c(....
19 5LYW ic50 = 0.7 uM 7BH C17 H19 N5 O Cc1ccccc1O....
20 1R5H ic50 = 0.17 uM AO2 C17 H27 N3 O2 Cc1ccc(cc1....
21 1YW7 ic50 = 1.4 uM A41 C14 H13 N O4 S Cc1ccc(c(c....
22 7A13 - QW5 C16 H13 Cl N2 O2 COc1cccc(c....
23 2EA4 ic50 = 0.046 uM F79 C17 H19 F N2 O5 S CCc1ccc(c(....
24 1R5G - AO1 C19 H26 N2 O2 S CCSCC[C@@H....
25 6QED ic50 = 0.015 uM HZK C21 H19 Cl F N3 O4 c1cc2c(cc1....
26 2OAZ Ki = 2 nM I96 C16 H18 N4 S2 CC(C)c1ccc....
70% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2GA2 ic50 = 3 uM A19 C13 H9 Br Cl N O4 S c1cc(ccc1S....
2 2ADU Ki = 18 nM R20 C9 H9 N3 Cc1cccc(c1....
3 7A14 ic50 = 0.00000001 M QVB C18 H16 Cl F N2 O2 CC(C)Oc1cc....
4 6QEI - HZE C22 H24 F2 N4 O2 CC(C)Oc1cc....
5 6QEF ic50 = 0.06 uM HZW C18 H16 Cl F N2 O3 c1ccc(cc1)....
6 6QEJ - HZT C14 H13 F N4 O2 S2 c1cc(sc1)S....
7 6QEH - HZQ C9 H6 Cl N O c1cc2c(ccc....
8 7A12 ic50 = 0.00000001 M QVK C15 H11 Cl N2 O c1ccc(cc1)....
9 7A16 ic50 = 0.00000001 M HZE C22 H24 F2 N4 O2 CC(C)Oc1cc....
10 1R58 - AO5 C15 H22 Cl N3 O3 S CC(C)SCC[C....
11 5JHU - 6KO C18 H19 N5 O3 COc1ccccc1....
12 1YW9 ic50 = 0.019 uM A84 C22 H25 F N2 O4 S CN(C)CC=C/....
13 2EA2 ic50 = 0.016 uM F77 C16 H16 F N O4 S CCc1ccc(c(....
14 7A15 ic50 = 0.00000001 M QV5 C22 H24 Cl F N4 O2 CC(C)Oc1cc....
15 6QEG ic50 = 0.05 uM K4K C17 H18 N2 O3 S c1ccc(cc1)....
16 5LYX ic50 = 0.038 uM 7BF C19 H18 N6 O c1cc2cnccc....
17 5JI6 ic50 = 0.011 uM 6KN C14 H10 F3 N3 Cc1cnccc1c....
18 5JFR ic50 = 5 nM 6KP C16 H11 F N6 Cc1c(cc2c(....
19 5LYW ic50 = 0.7 uM 7BH C17 H19 N5 O Cc1ccccc1O....
20 1R5H ic50 = 0.17 uM AO2 C17 H27 N3 O2 Cc1ccc(cc1....
21 1YW7 ic50 = 1.4 uM A41 C14 H13 N O4 S Cc1ccc(c(c....
22 7A13 - QW5 C16 H13 Cl N2 O2 COc1cccc(c....
23 2EA4 ic50 = 0.046 uM F79 C17 H19 F N2 O5 S CCc1ccc(c(....
24 1R5G - AO1 C19 H26 N2 O2 S CCSCC[C@@H....
25 6QED ic50 = 0.015 uM HZK C21 H19 Cl F N3 O4 c1cc2c(cc1....
26 2OAZ Ki = 2 nM I96 C16 H18 N4 S2 CC(C)c1ccc....
27 1KQ9 - MET C5 H11 N O2 S CSCC[C@@H]....
28 1KQ0 - MED C5 H11 N O2 S CSCC[C@H](....
29 1QZY ic50 ~ 800 nM TDE C18 H32 N2 O7 CC(C)(C)C=....
50% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2GA2 ic50 = 3 uM A19 C13 H9 Br Cl N O4 S c1cc(ccc1S....
2 2ADU Ki = 18 nM R20 C9 H9 N3 Cc1cccc(c1....
3 7A14 ic50 = 0.00000001 M QVB C18 H16 Cl F N2 O2 CC(C)Oc1cc....
4 6QEI - HZE C22 H24 F2 N4 O2 CC(C)Oc1cc....
5 6QEF ic50 = 0.06 uM HZW C18 H16 Cl F N2 O3 c1ccc(cc1)....
6 6QEJ - HZT C14 H13 F N4 O2 S2 c1cc(sc1)S....
7 6QEH - HZQ C9 H6 Cl N O c1cc2c(ccc....
8 7A12 ic50 = 0.00000001 M QVK C15 H11 Cl N2 O c1ccc(cc1)....
9 7A16 ic50 = 0.00000001 M HZE C22 H24 F2 N4 O2 CC(C)Oc1cc....
10 1R58 - AO5 C15 H22 Cl N3 O3 S CC(C)SCC[C....
11 5JHU - 6KO C18 H19 N5 O3 COc1ccccc1....
12 1YW9 ic50 = 0.019 uM A84 C22 H25 F N2 O4 S CN(C)CC=C/....
13 2EA2 ic50 = 0.016 uM F77 C16 H16 F N O4 S CCc1ccc(c(....
14 7A15 ic50 = 0.00000001 M QV5 C22 H24 Cl F N4 O2 CC(C)Oc1cc....
15 6QEG ic50 = 0.05 uM K4K C17 H18 N2 O3 S c1ccc(cc1)....
16 5LYX ic50 = 0.038 uM 7BF C19 H18 N6 O c1cc2cnccc....
17 5JI6 ic50 = 0.011 uM 6KN C14 H10 F3 N3 Cc1cnccc1c....
18 5JFR ic50 = 5 nM 6KP C16 H11 F N6 Cc1c(cc2c(....
19 5LYW ic50 = 0.7 uM 7BH C17 H19 N5 O Cc1ccccc1O....
20 1R5H ic50 = 0.17 uM AO2 C17 H27 N3 O2 Cc1ccc(cc1....
21 1YW7 ic50 = 1.4 uM A41 C14 H13 N O4 S Cc1ccc(c(c....
22 7A13 - QW5 C16 H13 Cl N2 O2 COc1cccc(c....
23 2EA4 ic50 = 0.046 uM F79 C17 H19 F N2 O5 S CCc1ccc(c(....
24 1R5G - AO1 C19 H26 N2 O2 S CCSCC[C@@H....
25 6QED ic50 = 0.015 uM HZK C21 H19 Cl F N3 O4 c1cc2c(cc1....
26 2OAZ Ki = 2 nM I96 C16 H18 N4 S2 CC(C)c1ccc....
27 1KQ9 - MET C5 H11 N O2 S CSCC[C@@H]....
28 1KQ0 - MED C5 H11 N O2 S CSCC[C@H](....
29 1QZY ic50 ~ 800 nM TDE C18 H32 N2 O7 CC(C)(C)C=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 6KN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 6KN 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 6KN; Similar ligands found: 49
No: Ligand Similarity coefficient
1 KB8 0.9290
2 ZO0 0.9253
3 7M5 0.9221
4 AB3 0.9201
5 PP1 0.9153
6 2GE 0.9108
7 7M2 0.9067
8 PP2 0.9032
9 BQ5 0.8946
10 KOM 0.8913
11 QVK 0.8860
12 YJD 0.8851
13 1ER 0.8843
14 DIF 0.8830
15 B2T 0.8793
16 3RH 0.8773
17 TDH 0.8773
18 K6B 0.8755
19 YM6 0.8745
20 KLB 0.8733
21 2LX 0.8723
22 BN1 0.8722
23 8WZ 0.8697
24 ROL 0.8687
25 GG5 0.8686
26 5P3 0.8674
27 4RV 0.8671
28 7G5 0.8659
29 AJD 0.8656
30 AVA 0.8644
31 2GD 0.8643
32 7VF 0.8640
33 QW5 0.8629
34 SNB 0.8628
35 48S 0.8623
36 U2P 0.8599
37 08J 0.8594
38 X6P 0.8592
39 CJB 0.8588
40 JWD 0.8584
41 C2P 0.8573
42 6J3 0.8570
43 CE2 0.8560
44 OAI 0.8558
45 I46 0.8558
46 5KN 0.8548
47 2N6 0.8544
48 C9Q 0.8524
49 0D1 0.8508
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 7A16; Ligand: HZE; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 7a16.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3L24 GOA 2.42588
2 3L24 GOA 2.42588
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