Receptor
PDB id Resolution Class Description Source Keywords
3FY1 1.7 Å EC: 3.2.1.14 THE ACIDIC MAMMALIAN CHITINASE CATALYTIC DOMAIN IN COMPLEX WITH METHYLALLOSAMIDIN HOMO SAPIENS CHITINASE STRUCTURE CRYSTALLOGRAPHY ASTHMAINHIBITOR CHITIN DEGRADATION METHYLALLOSAMIDIN ALTERNATIVE SPLICINGCARBOHYDRATE METABOLISM CHITIN-BINDING CYTOPLASM GLYCOSIDASE HYDROLASE POLYMORPHISM POLYSACCHARIDE DEGRADATION SECRETED
Ref.: TRIAD OF POLAR RESIDUES IMPLICATED IN PH SPECIFICITY OF ACIDIC MAMMALIAN CHITINASE. PROTEIN SCI. V. 18 569 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA1 NAA AMI A:801;
B:801;
Valid;
Valid;
none;
none;
submit data
636.652 n/a O=C(N...
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: NA1 NAA AMI; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 NA1 NAA AMI 1 1
2 AO3 0.850575 0.984848
3 NAA NAA AMI 0.607843 0.942029
4 NAG NAG NGT 0.490385 0.785714
5 NDG NAG NAG NDG NAG 0.46875 0.742424
6 NAG NAG NAG NAG NAG NAG 0.46875 0.742424
7 NAG NAG NAG NAG NDG NAG 0.46875 0.742424
8 NAG NAG NDG 0.46875 0.742424
9 CTO 0.46875 0.742424
10 NDG NAG NAG 0.46875 0.742424
11 NAG NAG NAG NAG 0.46875 0.742424
12 NAG NAG NAG NAG NAG NAG NAG NAG 0.46875 0.742424
13 NDG NAG NAG NDG 0.46875 0.742424
14 NAG NAG NAG NAG NAG 0.46875 0.742424
15 NAG NAG NAG NAG NDG 0.46875 0.742424
16 NDG NAG NAG NAG 0.46875 0.742424
17 NAG NAG NAG NDG 0.46875 0.742424
18 NAG NAG NAG 0.46875 0.742424
19 MBG A2G 0.4375 0.712121
20 A2G MBG 0.4375 0.712121
21 NOJ NAG NAG NAG 0.433962 0.704225
22 NOJ NAG NAG 0.433962 0.690141
23 NGT NAG 0.432692 0.771429
24 CBS 0.427083 0.727273
25 NAG GDL 0.427083 0.727273
26 CBS CBS 0.427083 0.727273
27 NAG NDG 0.427083 0.727273
28 NAG AMU NAG AMV 0.423423 0.746269
29 NAG NAG NAG NAG NAG NAG NAG 0.418182 0.690141
30 DLD 0.411215 0.675676
31 CTO TMX 0.40566 0.797101
32 TCG 0.40566 0.797101
33 NAG NDG BMA 0.401869 0.685714
34 NAG NAG BMA 0.401869 0.685714
35 NAG NAG BMA MAN NAG 0.401639 0.7
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
Feedback