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Receptor
PDB id Resolution Class Description Source Keywords
4P6G 1.58 Å EC: 3.4.22.27 CRYSTAL STRUCTURE OF HUMAN CATHEPSIN S BOUND TO A NON-COVALE INHIBITOR. HOMO SAPIENS CATHESPSIN S NON-COVALENT INHIBITOR CYSTEINE PROTEASE
Ref.: DISCOVERY OF CATHEPSIN S INHIBITOR LY3000328 FOR TH TREATMENT OF ABDOMINAL AORTIC ANEURYSM. ACS MED.CHEM.LETT. V. 5 1138 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2FZ A:301;
B:301;
D:301;
C:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 7.7 nM
484.52 C25 H29 F N4 O5 CNC(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4P6G 1.58 Å EC: 3.4.22.27 CRYSTAL STRUCTURE OF HUMAN CATHEPSIN S BOUND TO A NON-COVALE INHIBITOR. HOMO SAPIENS CATHESPSIN S NON-COVALENT INHIBITOR CYSTEINE PROTEASE
Ref.: DISCOVERY OF CATHEPSIN S INHIBITOR LY3000328 FOR TH TREATMENT OF ABDOMINAL AORTIC ANEURYSM. ACS MED.CHEM.LETT. V. 5 1138 2014
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2HH5 Ki = 32 nM GNQ C25 H31 F3 N4 O6 S C[C@@H](CN....
2 2HHN Ki = 32 nM GNQ C25 H31 F3 N4 O6 S C[C@@H](CN....
3 4P6E ic50 = 1290 nM 2FC C23 H28 N4 O2 CN1CCN(CC1....
4 5QBV - N2D C34 H34 Cl2 N6 O3 CN1c2ccc(c....
5 3IEJ ic50 = 0.22 uM 599 C29 H30 Cl2 N4 O3 c1cc(ccc1C....
6 4P6G ic50 = 7.7 nM 2FZ C25 H29 F N4 O5 CNC(=O)O[C....
7 5QBY - N2A C34 H33 Cl2 F N6 O3 CN1c2ccc(c....
8 5QC4 ic50 = 0.15 uM BC7 C32 H44 F3 N5 O4 S CC(=O)N1CC....
9 2F1G Ki = 0.029 uM GNF C25 H32 N4 O3 COc1ccc(cc....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3H8C Ki = 0.019 uM NSZ C41 H49 N7 O4 S [H]/N=C(/N....
2 3K24 - GLN LEU ALA n/a n/a
3 3H89 Ki = 0.023 uM NSX C57 H64 N8 O6 [H]/N=C(N)....
4 6F06 - C7T C27 H27 Cl N4 O4 c1cc2c(cc1....
5 3BC3 Ki = 0.155 uM OPT C47 H55 N7 O5 S c1ccc(cc1)....
6 3H8B Ki = 0.511 uM NSY C57 H64 N8 O5 [H]/N=C(N)....
7 2HH5 Ki = 32 nM GNQ C25 H31 F3 N4 O6 S C[C@@H](CN....
8 2HHN Ki = 32 nM GNQ C25 H31 F3 N4 O6 S C[C@@H](CN....
9 4P6E ic50 = 1290 nM 2FC C23 H28 N4 O2 CN1CCN(CC1....
10 5QBV - N2D C34 H34 Cl2 N6 O3 CN1c2ccc(c....
11 3IEJ ic50 = 0.22 uM 599 C29 H30 Cl2 N4 O3 c1cc(ccc1C....
12 4P6G ic50 = 7.7 nM 2FZ C25 H29 F N4 O5 CNC(=O)O[C....
13 5QBY - N2A C34 H33 Cl2 F N6 O3 CN1c2ccc(c....
14 5QC4 ic50 = 0.15 uM BC7 C32 H44 F3 N5 O4 S CC(=O)N1CC....
15 2F1G Ki = 0.029 uM GNF C25 H32 N4 O3 COc1ccc(cc....
16 2ATO Ki = 0.6 uM MYQ C4 H5 Au O4 S C([C@@H](C....
17 4X6H Ki = 22 nM I37 C16 H19 F N4 O2 c1cc(c(cc1....
18 4X6I Ki = 10 nM 3Y1 C16 H19 Br N4 O2 c1cc(c(cc1....
19 5JA7 - 6HM C16 H14 O4 c1ccc(cc1)....
20 1Q6K ic50 = 100 nM TCO C13 H23 N O3 CC(C)(C)OC....
21 3KX1 ic50 = 100 nM KX1 C20 H30 N4 c1c(nc(nc1....
22 5J94 - 1XF C10 H10 N2 O4 S c1ccc(c(c1....
23 3C9E Kd = 14 nM BDP ASG BDP ASG BDP ASG n/a n/a
24 4N8W - ASG C8 H15 N O9 S CC(=O)N[C@....
50% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 173 families.
1 6EX8 Ki = 11 nM C2K C25 H27 Cl F3 N3 O4 c1cc2c(cc1....
2 6EXO Ki = 5.1 nM C3E C24 H22 Cl N3 O4 c1ccc2c(c1....
3 6EXQ Ki = 9 nM C2W C25 H26 Cl N3 O5 COc1ccc2c(....
4 1PIP Ki < 10 uM SIN GLN VAL VAL ALA ALA NIT n/a n/a
5 1BQI - SBA C22 H36 N2 O5 CC(C)C[C@@....
6 2B1N - LYS ALA SER VAL GLY n/a n/a
7 3H8C Ki = 0.019 uM NSZ C41 H49 N7 O4 S [H]/N=C(/N....
8 3K24 - GLN LEU ALA n/a n/a
9 3H89 Ki = 0.023 uM NSX C57 H64 N8 O6 [H]/N=C(N)....
10 6F06 - C7T C27 H27 Cl N4 O4 c1cc2c(cc1....
11 3BC3 Ki = 0.155 uM OPT C47 H55 N7 O5 S c1ccc(cc1)....
12 3H8B Ki = 0.511 uM NSY C57 H64 N8 O5 [H]/N=C(N)....
13 2HH5 Ki = 32 nM GNQ C25 H31 F3 N4 O6 S C[C@@H](CN....
14 2HHN Ki = 32 nM GNQ C25 H31 F3 N4 O6 S C[C@@H](CN....
15 4P6E ic50 = 1290 nM 2FC C23 H28 N4 O2 CN1CCN(CC1....
16 5QBV - N2D C34 H34 Cl2 N6 O3 CN1c2ccc(c....
17 3IEJ ic50 = 0.22 uM 599 C29 H30 Cl2 N4 O3 c1cc(ccc1C....
18 4P6G ic50 = 7.7 nM 2FZ C25 H29 F N4 O5 CNC(=O)O[C....
19 5QBY - N2A C34 H33 Cl2 F N6 O3 CN1c2ccc(c....
20 5QC4 ic50 = 0.15 uM BC7 C32 H44 F3 N5 O4 S CC(=O)N1CC....
21 2F1G Ki = 0.029 uM GNF C25 H32 N4 O3 COc1ccc(cc....
22 2ATO Ki = 0.6 uM MYQ C4 H5 Au O4 S C([C@@H](C....
23 4X6H Ki = 22 nM I37 C16 H19 F N4 O2 c1cc(c(cc1....
24 4X6I Ki = 10 nM 3Y1 C16 H19 Br N4 O2 c1cc(c(cc1....
25 5JA7 - 6HM C16 H14 O4 c1ccc(cc1)....
26 1Q6K ic50 = 100 nM TCO C13 H23 N O3 CC(C)(C)OC....
27 3KX1 ic50 = 100 nM KX1 C20 H30 N4 c1c(nc(nc1....
28 5J94 - 1XF C10 H10 N2 O4 S c1ccc(c(c1....
29 3C9E Kd = 14 nM BDP ASG BDP ASG BDP ASG n/a n/a
30 4N8W - ASG C8 H15 N O9 S CC(=O)N[C@....
31 1U9Q Ki = 1102.9 nM 186 C23 H24 N2 O5 C[C@@H](C=....
32 3KKU Ki = 2 uM B95 C17 H16 Br N3 O2 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2FZ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2FZ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4P6G; Ligand: 2FZ; Similar sites found with APoc: 55
This union binding pocket(no: 1) in the query (biounit: 4p6g.bio4) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1L3I SAH 1.04167
2 1OVD ORO 1.76991
3 1OVD FMN 1.76991
4 4SGA ACE PRO ALA PRO PHE 2.20994
5 5YU3 NAD 2.21239
6 5YU3 PRO 2.21239
7 6ALW BNV 2.21239
8 6ALW BMJ 2.21239
9 4D7E FAD 2.21239
10 2DXU BT5 2.65487
11 5H68 AGS 2.65487
12 4BGB ADP 2.65487
13 5GUD NDP 2.65487
14 5X30 HCS 3.09735
15 2Q1W NAD 3.09735
16 6H3O FAD 3.09735
17 2CVQ NDP 3.09735
18 3ICS FAD 3.09735
19 4WZ8 3W7 3.53982
20 1F0X FAD 3.53982
21 2XYA 7L4 3.84615
22 3A2Q ACA ACA 3.9823
23 3R51 MMA 4.375
24 2R4V GSH 4.42478
25 3NC9 TR3 4.42478
26 4RKX 3S9 4.86726
27 2GNB MAN 4.86726
28 2Z6J FMN 4.86726
29 2GMM MAN MAN 4.86726
30 2GN3 MAN 4.86726
31 4ISS TAR 5.30973
32 4M52 M52 5.30973
33 1PVN MZP 5.30973
34 2BJK NAD 5.30973
35 5WGR FAD 5.75221
36 3ZLB ANP 6.03015
37 5UR0 NAD 6.87679
38 4NTD FAD 7.52212
39 1RYI FAD 7.52212
40 1RYI GOA 7.52212
41 2IHU TP9 7.52212
42 1LOB MMA 7.73481
43 5EYP GTP 7.9646
44 3RYC GTP 7.9646
45 5EIB GTP 7.9646
46 2YAB AMP 8.84956
47 3AD8 PYC 12.1212
48 3AD8 FAD 12.1212
49 1JXN MFU 12.8319
50 2GAG FAD 15.1515
51 5ITZ GTP 15.5039
52 3HRD MCN 18.5841
53 5JBE GLC GLC GLC GLC GLC 18.5841
54 2BRY FAD 21.2389
55 5DQY BEZ 22.8571
Pocket No.: 2; Query (leader) PDB : 4P6G; Ligand: 2FZ; Similar sites found with APoc: 14
This union binding pocket(no: 2) in the query (biounit: 4p6g.bio3) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1PHP ADP 2.21239
2 3LU1 NAD 2.21239
3 1XHC FAD 3.09735
4 5TWB FAD 3.53982
5 2HQM FAD 3.53982
6 3IID APR 3.79147
7 2WET FAD 4.42478
8 1XXR MAN 4.96894
9 1QPG MAP 7.07965
10 1HSK FAD 7.52212
11 5TQZ GLC 8.66667
12 5EIN NAP 9.25926
13 2P3C 3TL 12.1212
14 1COY FAD 19.9115
Pocket No.: 3; Query (leader) PDB : 4P6G; Ligand: 2FZ; Similar sites found with APoc: 53
This union binding pocket(no: 3) in the query (biounit: 4p6g.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 1TE2 PGA None
2 5C2N NAG None
3 2AWN ADP None
4 4L8F MTX 1.76991
5 3K56 IS3 1.76991
6 1MVQ MMA 2.21239
7 2JE7 XMM 2.21239
8 5JBX MLI 2.21239
9 1TL2 NDG 2.65487
10 4LHD GLY 3.09735
11 3B9Q MLI 3.09735
12 1H5R THM 3.09735
13 5XLS URA 3.09735
14 1H5S TMP 3.09735
15 1Z0N BCD 3.125
16 1RL4 BRR 3.19149
17 1R0X ATP 3.53982
18 3JUC PCA 3.53982
19 1YQT ADP 3.53982
20 5JVB 2PO 3.57143
21 1G27 BB1 3.57143
22 2CBZ ATP 3.9823
23 4FBL SPD 3.9823
24 4K79 GAL A2G 4.09091
25 2OUA AES 4.25532
26 4RF7 ARG 4.42478
27 4UP4 GAL NAG 4.42478
28 5KTQ DCP 4.42478
29 5O2J 2PO 4.42478
30 2GMP NAG MAN 4.86726
31 1Q8O MAN MMA 4.86726
32 2H5Z CTO 4.86726
33 5MB4 NAG 4.86726
34 2AUY NAG MAN MMA 4.86726
35 2PHF MAN MAN BMA MAN 4.86726
36 4TQK NAG 5.30973
37 5OCQ CIT 5.30973
38 1JJV ATP 5.33981
39 3KIF GDL 5.66038
40 4DR9 BB2 5.72917
41 2BDG PBZ 5.8296
42 5FII PHE 5.88235
43 4WZ6 ATP 6.19469
44 4PPF FLC 6.19469
45 1IXI 2HP 6.63717
46 3KIH GDL 8.24742
47 2FMD MAN MAN 8.40708
48 1JI0 ATP 8.40708
49 1H74 ILE 9.12162
50 6ACS CIT 11.0619
51 3UWB BB2 12.987
52 6EGU 43Y 16.8142
53 5FJJ MAN 18.1416
Pocket No.: 4; Query (leader) PDB : 4P6G; Ligand: 2FZ; Similar sites found with APoc: 19
This union binding pocket(no: 4) in the query (biounit: 4p6g.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 5MTE BB2 None
2 3AI3 SOE 1.76991
3 2WJH GDP 1.76991
4 4R98 GNH 3.32103
5 1UKG MMA 4.86726
6 1Q8V MAN MAN 4.86726
7 2GND MAN 4.86726
8 2PHU MAN MAN 4.86726
9 1Q8P MAN MMA 4.86726
10 2PHR MAN MAN BMA MAN 4.86726
11 2PHT MAN MAN MAN BMA MAN 4.86726
12 2PHU MAN MAN MAN BMA MAN 4.86726
13 3AXM 6PG 5.42636
14 3QH2 3NM 5.88235
15 3ZIA ADP 6.19469
16 3E3U NVC 7.1066
17 2D7D ADP 7.5
18 1F6B GDP 7.57576
19 6DZN AE3 10.7981
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