Receptor
PDB id Resolution Class Description Source Keywords
3WQW 2 Å EC: 3.2.1.14 CRYSTAL STRUCTURE OF OSTRINIA FURNACALIS GROUP I CHITINASE C DOMAIN IN COMPLEX WITH A(GLCN)6 OSTRINIA FURNACALIS FAMILY-18 CHITINASES INHIBITION DEACETYLATED CHITOOLIGOSACHYDROLASE
Ref.: FULLY DEACETYLATED CHITOOLIGOSACCHARIDES ACT AS EFF GLYCOSIDE HYDROLASE FAMILY18 CHITINASE INHIBITORS. J.BIOL.CHEM. 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:506;
A:507;
Invalid;
Invalid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
EPE A:508;
Invalid;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
GCS GCS GCS GCS GCS A:501;
Valid;
none;
submit data
828.84 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WQV 2.04 Å EC: 3.2.1.14 CRYSTAL STRUCTURE OF OSTRINIA FURNACALIS GROUP I CHITINASE C DOMAIN IN COMPLEX WITH A(GLCN)5 OSTRINIA FURNACALIS FAMILY-18 CHITINASES INHIBITION DEACETYLATED CHITOOLIGOSAC HYDROLASE
Ref.: FULLY DEACETYLATED CHITOOLIGOSACCHARIDES ACT AS EFF GLYCOSIDE HYDROLASE FAMILY18 CHITINASE INHIBITORS. J.BIOL.CHEM. 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3WQV Kd = 6.2 uM GCS GCS GCS GCS GCS n/a n/a
2 3WQW - GCS GCS GCS GCS GCS n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3WQV Kd = 6.2 uM GCS GCS GCS GCS GCS n/a n/a
2 3WQW - GCS GCS GCS GCS GCS n/a n/a
50% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 families.
1 5Y2B - NAG NAG NAG NAG NAG NAG NAG n/a n/a
2 1NWT - NAG NAG NAG NAG NDG NAG n/a n/a
3 1NWU - NAG NAG NAG NDG n/a n/a
4 1HJW - NAG NAG NAG NAG NAG n/a n/a
5 3WQV Kd = 6.2 uM GCS GCS GCS GCS GCS n/a n/a
6 3WQW - GCS GCS GCS GCS GCS n/a n/a
7 1ZB5 - TRP PRO TRP n/a n/a
8 2DSU - NDG NAG NAG n/a n/a
9 1ZBC - TRP PRO TRP n/a n/a
10 2DT0 - NAG NAG NAG n/a n/a
11 2DT1 - NAG NAG NAG NAG n/a n/a
12 2DT3 Kd = 18 uM NAG NAG NAG NAG NAG NAG n/a n/a
13 1WAW ic50 = 0.013 uM 0AR DPR ASP HIS UN1 n/a n/a
14 1WB0 ic50 = 4.5 uM VR0 MEA IAS IAS DAL n/a n/a
15 5Y2C - NAG NAG NAG NAG NAG n/a n/a
16 4WKH - CBS C16 H28 N2 O11 CC(=O)N[C@....
17 1HKK ic50 = 40 nM NAA NAA AMI n/a n/a
18 4WK9 - CBS C16 H28 N2 O11 CC(=O)N[C@....
19 5NRF ic50 = 163 nM 95Q C22 H27 Cl N6 c1ccc(cc1)....
20 4WKF - CBS C16 H28 N2 O11 CC(=O)N[C@....
21 5NR8 ic50 = 175 nM 95N C16 H23 Br N6 CN(CCc1ccc....
22 5NRA ic50 = 123 nM 95K C19 H29 Br N6 CC(C)CN(CC....
23 3RM8 ic50 = 0.7 uM RM8 C19 H22 N4 Cc1c(c2ccc....
24 2YBT ic50 = 20 uM DW0 C17 H20 N8 O4 Cn1cnc2c1C....
25 3RM4 ic50 = 0.21 uM 3RM C14 H19 Br N6 O c1cc(ccc1O....
26 3RM9 ic50 = 13 uM 613 C11 H15 Cl N4 [H]/N=C(N)....
27 2YBU Ki = 0.42 uM CX9 C16 H18 N8 O4 Cn1cnc2c1C....
28 3RME ic50 = 22 uM RME C13 H20 N4 O CCNC(=O)c1....
29 3FY1 - NA1 NAA AMI n/a n/a
30 4P8V Kd = 204 uM NAG NAG n/a n/a
31 4AY1 - NAG NAG NAG NAG n/a n/a
32 4P8X Kd = 0.04 uM NAG NAG NAG NAG NAG NAG n/a n/a
33 4R5E Kd = 0.00000145 M AO3 C25 H42 N4 O14 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GCS GCS GCS GCS GCS; Similar ligands found: 65
No: Ligand ECFP6 Tc MDL keys Tc
1 GCS GCS GCS 1 1
2 GCS GCS GCS GCS GCS 1 1
3 GCS GCS GCS GCS GCS GCS 1 1
4 GCS GCS 0.916667 1
5 PA1 GCS 0.916667 1
6 GCS GCS NAG 0.426829 0.877551
7 GLA GLA 0.419355 0.767442
8 BMA GAL 0.419355 0.767442
9 CBK 0.419355 0.767442
10 GAL BGC 0.419355 0.767442
11 LAT 0.419355 0.767442
12 CBI 0.419355 0.767442
13 LBT 0.419355 0.767442
14 B2G 0.419355 0.767442
15 MAB 0.419355 0.767442
16 MAL 0.419355 0.767442
17 BGC GAL 0.419355 0.767442
18 GLC GAL 0.419355 0.767442
19 N9S 0.419355 0.767442
20 BGC BMA 0.419355 0.767442
21 GLA GAL 0.419355 0.767442
22 BGC GLC GLC GLC 0.415385 0.767442
23 MT7 0.415385 0.767442
24 BGC BGC BGC BGC BGC 0.415385 0.767442
25 BGC BGC BGC BGC BGC BGC 0.415385 0.767442
26 MAN BMA BMA BMA BMA BMA 0.415385 0.767442
27 GLC GLC BGC 0.415385 0.767442
28 CTT 0.415385 0.767442
29 CE6 0.415385 0.767442
30 GLC BGC BGC 0.415385 0.767442
31 B4G 0.415385 0.767442
32 BMA MAN BMA 0.415385 0.767442
33 CEY 0.415385 0.767442
34 GLA GAL BGC 0.415385 0.767442
35 CT3 0.415385 0.767442
36 GLA GAL GLC 0.415385 0.767442
37 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.415385 0.767442
38 BMA BMA BMA BMA BMA BMA 0.415385 0.767442
39 BGC GLC GLC 0.415385 0.767442
40 MAN MAN BMA BMA BMA BMA 0.415385 0.767442
41 DXI 0.415385 0.767442
42 GLC BGC GLC 0.415385 0.767442
43 CE5 0.415385 0.767442
44 BGC BGC BGC BGC 0.415385 0.767442
45 BGC GLC GLC GLC GLC GLC GLC 0.415385 0.767442
46 GAL GAL GAL 0.415385 0.767442
47 CE8 0.415385 0.767442
48 BGC GLC GLC GLC GLC 0.415385 0.767442
49 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.415385 0.767442
50 CTR 0.415385 0.767442
51 BMA BMA BMA 0.415385 0.767442
52 GLC GLC GLC GLC GLC 0.415385 0.767442
53 CEX 0.415385 0.767442
54 GLC BGC BGC BGC BGC 0.415385 0.767442
55 BGC BGC GLC 0.415385 0.767442
56 BGC BGC BGC 0.415385 0.767442
57 MAN BMA BMA 0.415385 0.767442
58 MLR 0.415385 0.767442
59 BGC BGC BGC GLC 0.415385 0.767442
60 MAN BMA BMA BMA BMA 0.415385 0.767442
61 GLC BGC BGC BGC 0.415385 0.767442
62 BMA BMA BMA BMA BMA 0.415385 0.767442
63 GLC BGC BGC BGC BGC BGC 0.415385 0.767442
64 GLC GAL GAL 0.415385 0.767442
65 MTT 0.415385 0.767442
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WQV; Ligand: GCS GCS GCS GCS GCS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3wqv.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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