Receptor
PDB id Resolution Class Description Source Keywords
3RME 1.8 Å EC: 3.2.1.14 AMCASE IN COMPLEX WITH COMPOUND 5 HOMO SAPIENS HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: IDENTIFICATION AND CHARACTERIZATION OF ACIDIC MAMMA CHITINASE INHIBITORS J.MED.CHEM. V. 53 6122 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:417;
B:417;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
RME A:418;
B:418;
Valid;
Valid;
none;
none;
ic50 = 22 uM
248.324 C13 H20 N4 O CCNC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RM4 1.9 Å EC: 3.2.1.14 AMCASE IN COMPLEX WITH COMPOUND 1 HOMO SAPIENS HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: IDENTIFICATION AND CHARACTERIZATION OF ACIDIC MAMMA CHITINASE INHIBITORS J.MED.CHEM. V. 53 6122 2010
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 3RM8 ic50 = 0.7 uM RM8 C19 H22 N4 Cc1c(c2ccc....
2 2YBT ic50 = 20 uM DW0 C17 H20 N8 O4 Cn1cnc2c1C....
3 3RM4 ic50 = 0.21 uM 3RM C14 H19 Br N6 O c1cc(ccc1O....
4 3RM9 ic50 = 13 uM 613 C11 H15 Cl N4 [H]/N=C(N)....
5 2YBU Ki = 0.42 uM CX9 C16 H18 N8 O4 Cn1cnc2c1C....
6 3RME ic50 = 22 uM RME C13 H20 N4 O CCNC(=O)c1....
7 3FY1 - NA1 NAA AMI n/a n/a
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 families.
1 1NWT - NAG NAG NAG NAG NDG NAG n/a n/a
2 1NWU - NAG NAG NAG NDG n/a n/a
3 1HJW - NAG NAG NAG NAG NAG n/a n/a
4 1ZBC - TRP PRO TRP n/a n/a
5 2DT3 Kd = 18 uM NAG NAG NAG NAG NAG NAG n/a n/a
6 1WAW ic50 = 0.013 uM 0AR DPR ASP HIS UN1 n/a n/a
7 1WB0 ic50 = 4.5 uM VR0 MEA IAS IAS DAL n/a n/a
8 4WKH - CBS C16 H28 N2 O11 CC(=O)N[C@....
9 1HKK ic50 = 40 nM NAA NAA AMI n/a n/a
10 4WK9 - CBS C16 H28 N2 O11 CC(=O)N[C@....
11 4WKF - CBS C16 H28 N2 O11 CC(=O)N[C@....
12 2YBT ic50 = 20 uM DW0 C17 H20 N8 O4 Cn1cnc2c1C....
13 3RM4 ic50 = 0.21 uM 3RM C14 H19 Br N6 O c1cc(ccc1O....
14 3RM9 ic50 = 13 uM 613 C11 H15 Cl N4 [H]/N=C(N)....
15 3RME ic50 = 22 uM RME C13 H20 N4 O CCNC(=O)c1....
16 3FY1 - NA1 NAA AMI n/a n/a
17 4P8V Kd = 204 uM NAG NAG n/a n/a
18 4AY1 - NAG NAG NAG NAG n/a n/a
19 4P8X Kd = 0.04 uM NAG NAG NAG NAG NAG NAG n/a n/a
50% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 143 families.
1 1NWT - NAG NAG NAG NAG NDG NAG n/a n/a
2 1NWU - NAG NAG NAG NDG n/a n/a
3 1HJW - NAG NAG NAG NAG NAG n/a n/a
4 3WQV Kd = 6.2 uM GCS GCS GCS GCS GCS n/a n/a
5 3WQW - GCS GCS GCS GCS GCS n/a n/a
6 1ZB5 - TRP PRO TRP n/a n/a
7 2DSU - NDG NAG NAG n/a n/a
8 1ZBC - TRP PRO TRP n/a n/a
9 2DT0 - NAG NAG NAG n/a n/a
10 2DT1 - NAG NAG NAG NAG n/a n/a
11 2DT3 Kd = 18 uM NAG NAG NAG NAG NAG NAG n/a n/a
12 1WAW ic50 = 0.013 uM 0AR DPR ASP HIS UN1 n/a n/a
13 1WB0 ic50 = 4.5 uM VR0 MEA IAS IAS DAL n/a n/a
14 4WKH - CBS C16 H28 N2 O11 CC(=O)N[C@....
15 1HKK ic50 = 40 nM NAA NAA AMI n/a n/a
16 4WK9 - CBS C16 H28 N2 O11 CC(=O)N[C@....
17 4WKF - CBS C16 H28 N2 O11 CC(=O)N[C@....
18 3RM8 ic50 = 0.7 uM RM8 C19 H22 N4 Cc1c(c2ccc....
19 2YBT ic50 = 20 uM DW0 C17 H20 N8 O4 Cn1cnc2c1C....
20 3RM4 ic50 = 0.21 uM 3RM C14 H19 Br N6 O c1cc(ccc1O....
21 3RM9 ic50 = 13 uM 613 C11 H15 Cl N4 [H]/N=C(N)....
22 2YBU Ki = 0.42 uM CX9 C16 H18 N8 O4 Cn1cnc2c1C....
23 3RME ic50 = 22 uM RME C13 H20 N4 O CCNC(=O)c1....
24 3FY1 - NA1 NAA AMI n/a n/a
25 4P8V Kd = 204 uM NAG NAG n/a n/a
26 4AY1 - NAG NAG NAG NAG n/a n/a
27 4P8X Kd = 0.04 uM NAG NAG NAG NAG NAG NAG n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RME; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 RME 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RM4; Ligand: 3RM; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 3rm4.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4UOZ GLA 0.005712 0.43538 1.77215
2 2REG CHT 0.0333 0.40072 2.34899
3 2W92 NGT 0.009376 0.43232 3.29114
4 4UCF GLA 0.01049 0.41768 3.79747
5 3TTY GLA 0.00795 0.42812 4.55696
6 1PU7 39A 0.04163 0.41512 5.04587
7 3PUR 2HG 0.02361 0.41057 5.06329
8 1EOM NAG MAN MAN MAN NAG GAL NAG GAL 0.00173 0.43386 6.2069
9 1Y2F WAI 0.01857 0.41712 12.2302
10 4YG6 GAL NAG 0.03349 0.40301 22.0859
Pocket No.: 2; Query (leader) PDB : 3RM4; Ligand: 3RM; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 3rm4.bio2) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3K8L CEY 0.03784 0.40923 1.77215
2 3B00 16A 0.01012 0.42146 3.30882
3 3KV5 OGA 0.01283 0.4258 5.32787
4 5BXV MGP 0.04556 0.41935 8.33333
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