Receptor
PDB id Resolution Class Description Source Keywords
7A13 2.04 Å EC: 3.4.11.18 CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN CO AN INHIBITOR GSK1978537A (COMPOUND 27) 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:509;
A:510;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
54.938 Mn [Mn+2...
PO4 A:504;
A:503;
A:505;
A:502;
A:501;
A:506;
A:507;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
94.971 O4 P [O-]P...
QW5 A:508;
 Valid;
 none;
 submit data
300.74 C16 H13 Cl N2 O2 COc1c...
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: QW5; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 QW5 1 1
2 QVK 0.634921 0.818182
Similar Ligands (3D)
Ligand no: 1; Ligand: QW5; Similar ligands found: 26
No: Ligand Similarity coefficient
1 AYN 0.9200
2 RVA 0.8993
3 6KP 0.8938
4 982 0.8937
5 5M8 0.8827
6 ZYW 0.8786
7 YJD 0.8785
8 7M5 0.8734
9 8HG 0.8720
10 0Q2 0.8717
11 SNB 0.8679
12 A0O 0.8675
13 8RK 0.8665
14 XG1 0.8659
15 X29 0.8651
16 74Z 0.8650
17 JHY 0.8636
18 6KN 0.8629
19 C09 0.8622
20 LM7 0.8618
21 3RQ 0.8599
22 YE5 0.8590
23 KOM 0.8586
24 6XC 0.8582
25 7M2 0.8571
26 5UV 0.8525
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
APoc FAQ
Feedback