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Receptor
PDB id Resolution Class Description Source Keywords
2OAZ 1.9 Å EC: 3.4.11.18 HUMAN METHIONINE AMINOPEPTIDASE-2 COMPLEXED WITH SB-587094 HOMO SAPIENS METAP2 METHIONINE AMINO PEPTIDASE HYDROLASE
Ref.: HIGHLY POTENT INHIBITORS OF METHIONINE AMINOPEPTIDASE-2 BASED ON A 1,2,4-TRIAZOLE PHARMACOPHORE. J.MED.CHEM. V. 50 3777 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO A:479;
A:480;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.933 Co [Co+2...
I96 A:501;
Valid;
none;
Ki = 2 nM
330.471 C16 H18 N4 S2 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2OAZ 1.9 Å EC: 3.4.11.18 HUMAN METHIONINE AMINOPEPTIDASE-2 COMPLEXED WITH SB-587094 HOMO SAPIENS METAP2 METHIONINE AMINO PEPTIDASE HYDROLASE
Ref.: HIGHLY POTENT INHIBITORS OF METHIONINE AMINOPEPTIDASE-2 BASED ON A 1,2,4-TRIAZOLE PHARMACOPHORE. J.MED.CHEM. V. 50 3777 2007
Members (15)
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 1R58 - AO5 C15 H22 Cl N3 O3 S CC(C)SCC[C....
4 5JHU - 6KO C18 H19 N5 O3 COc1ccccc1....
5 1YW9 ic50 = 0.019 uM A84 C22 H25 F N2 O4 S CN(C)CC=C/....
6 2EA2 ic50 = 0.016 uM F77 C16 H16 F N O4 S CCc1ccc(c(....
7 5LYX ic50 = 0.038 uM 7BF C19 H18 N6 O c1cc2cnccc....
8 5JI6 ic50 = 0.011 uM 6KN C14 H10 F3 N3 Cc1cnccc1c....
9 5JFR ic50 = 5 nM 6KP C16 H11 F N6 Cc1c(cc2c(....
10 5LYW ic50 = 0.7 uM 7BH C17 H19 N5 O Cc1ccccc1O....
11 1R5H ic50 = 0.17 uM AO2 C17 H27 N3 O2 Cc1ccc(cc1....
12 1YW7 ic50 = 1.4 uM A41 C14 H13 N O4 S Cc1ccc(c(c....
13 2EA4 ic50 = 0.046 uM F79 C17 H19 F N2 O5 S CCc1ccc(c(....
14 1R5G - AO1 C19 H26 N2 O2 S CCSCC[C@@H....
15 2OAZ Ki = 2 nM I96 C16 H18 N4 S2 CC(C)c1ccc....
70% Homology Family (18)
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 1R58 - AO5 C15 H22 Cl N3 O3 S CC(C)SCC[C....
4 5JHU - 6KO C18 H19 N5 O3 COc1ccccc1....
5 1YW9 ic50 = 0.019 uM A84 C22 H25 F N2 O4 S CN(C)CC=C/....
6 2EA2 ic50 = 0.016 uM F77 C16 H16 F N O4 S CCc1ccc(c(....
7 5LYX ic50 = 0.038 uM 7BF C19 H18 N6 O c1cc2cnccc....
8 5JI6 ic50 = 0.011 uM 6KN C14 H10 F3 N3 Cc1cnccc1c....
9 5JFR ic50 = 5 nM 6KP C16 H11 F N6 Cc1c(cc2c(....
10 5LYW ic50 = 0.7 uM 7BH C17 H19 N5 O Cc1ccccc1O....
11 1R5H ic50 = 0.17 uM AO2 C17 H27 N3 O2 Cc1ccc(cc1....
12 1YW7 ic50 = 1.4 uM A41 C14 H13 N O4 S Cc1ccc(c(c....
13 2EA4 ic50 = 0.046 uM F79 C17 H19 F N2 O5 S CCc1ccc(c(....
14 1R5G - AO1 C19 H26 N2 O2 S CCSCC[C@@H....
15 2OAZ Ki = 2 nM I96 C16 H18 N4 S2 CC(C)c1ccc....
16 1KQ9 - MET C5 H11 N O2 S CSCC[C@@H]....
17 1KQ0 - MED C5 H11 N O2 S CSCC[C@H](....
18 1QZY ic50 ~ 800 nM TDE C18 H32 N2 O7 CC(C)(C)C=....
50% Homology Family (18)
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 1R58 - AO5 C15 H22 Cl N3 O3 S CC(C)SCC[C....
4 5JHU - 6KO C18 H19 N5 O3 COc1ccccc1....
5 1YW9 ic50 = 0.019 uM A84 C22 H25 F N2 O4 S CN(C)CC=C/....
6 2EA2 ic50 = 0.016 uM F77 C16 H16 F N O4 S CCc1ccc(c(....
7 5LYX ic50 = 0.038 uM 7BF C19 H18 N6 O c1cc2cnccc....
8 5JI6 ic50 = 0.011 uM 6KN C14 H10 F3 N3 Cc1cnccc1c....
9 5JFR ic50 = 5 nM 6KP C16 H11 F N6 Cc1c(cc2c(....
10 5LYW ic50 = 0.7 uM 7BH C17 H19 N5 O Cc1ccccc1O....
11 1R5H ic50 = 0.17 uM AO2 C17 H27 N3 O2 Cc1ccc(cc1....
12 1YW7 ic50 = 1.4 uM A41 C14 H13 N O4 S Cc1ccc(c(c....
13 2EA4 ic50 = 0.046 uM F79 C17 H19 F N2 O5 S CCc1ccc(c(....
14 1R5G - AO1 C19 H26 N2 O2 S CCSCC[C@@H....
15 2OAZ Ki = 2 nM I96 C16 H18 N4 S2 CC(C)c1ccc....
16 1KQ9 - MET C5 H11 N O2 S CSCC[C@@H]....
17 1KQ0 - MED C5 H11 N O2 S CSCC[C@H](....
18 1QZY ic50 ~ 800 nM TDE C18 H32 N2 O7 CC(C)(C)C=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: I96; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 I96 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2OAZ; Ligand: I96; Similar sites found with APoc: 70
This union binding pocket(no: 1) in the query (biounit: 2oaz.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4OB6 S2T 1.75953
2 2WVZ KIF 1.89702
3 4ZWP M44 2.43902
4 3L24 GOA 2.43902
5 1VBR XYS XYP 2.43902
6 4AVV GHE 2.45098
7 4AVV CD 2.45098
8 5JSP DQY 2.48756
9 5JWP AKG 2.55682
10 2Y0I AKG 2.55682
11 3P3N AKG 2.5788
12 1H2K OGA 2.5788
13 4NOS H2B 2.71003
14 4OJP MAL 2.71003
15 1KWK GAL 2.71003
16 1FH8 XYP XIF 2.88462
17 4PMZ BXP 2.9703
18 2I74 MAN MAN MAN MAN 3.1746
19 3KP6 SAL 3.31126
20 6G47 SIA 3.34928
21 1NSZ GLC 3.45821
22 5JR6 01B PRO PRO ALA NH2 3.52304
23 5U9J GER 3.5503
24 1V6A TRE 3.61446
25 4UMA GZ3 3.7037
26 1NGP NPA 3.72093
27 4N14 WR7 4.14013
28 4WVW SLT 4.16667
29 3C3D FO1 4.18006
30 4PBG BGP 4.33604
31 4BJ8 BTN 4.7619
32 5LQ8 GB 4.96454
33 3PCJ INO 5
34 2R5V HHH 5.04202
35 1TZD ADP 5.09091
36 3T7V MD0 5.14286
37 5T7I LAT NAG GAL 5.16129
38 5H9Q TD2 5.16129
39 3DUV KDO 5.34351
40 3ZGJ RMN 5.42005
41 5O2N FLC 5.42005
42 1SZO CAX 5.44747
43 4MNS 2AX 5.66038
44 4CIB 7UZ 5.96206
45 1W6O LAT 5.97015
46 1GZW GAL BGC 5.97015
47 3OYW TDG 5.97015
48 1W6M GAL 5.97015
49 3ZXE PGZ 6.01504
50 2P7Q GG6 6.01504
51 1CHM CMS 7.58808
52 1CEB AMH 7.95455
53 2EFJ 37T 8.40108
54 4LAX FK5 8.55019
55 2XOM GAL GAL GAL 8.55263
56 4CPB GAL CN8 9.09091
57 1H2M OGA 9.61539
58 5GGN LEC 10.3659
59 1J3R 6PG 10.5263
60 4TVD BGC 10.5691
61 5WZE PRO 11.1111
62 6F9G PUT 11.838
63 5HWC FK5 12.1739
64 5M4Q PRO 12.1951
65 1LRH NLA 14.1104
66 1NNU TCT 16.6667
67 1NNU NAD 16.6667
68 1ZZ7 S0H 19.697
69 2XUM OGA 30
70 1O9U ADZ 44.4444
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