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(C1O...
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 21 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 17 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 (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: GCS GCS GCS GCS GCS; Similar ligands found: 66
No: Ligand ECFP6 Tc MDL keys Tc
1 GCS GCS GCS 1 1
2 GCS GCS GCS GCS GCS GCS 1 1
3 GCS GCS GCS GCS GCS 1 1
4 PA1 GCS 0.916667 1
5 GCS GCS 0.916667 1
6 GCS GCS NAG 0.432099 0.854167
7 GLC GAL 0.419355 0.804878
8 LAT 0.419355 0.804878
9 GLC BGC 0.419355 0.804878
10 B2G 0.419355 0.804878
11 CBI 0.419355 0.804878
12 MAL MAL 0.419355 0.785714
13 BMA BMA 0.419355 0.804878
14 GLA GAL 0.419355 0.804878
15 MAB 0.419355 0.804878
16 GAL GLC 0.419355 0.804878
17 CBK 0.419355 0.804878
18 GLA GLA 0.419355 0.804878
19 GAL BGC 0.419355 0.804878
20 BMA GAL 0.419355 0.804878
21 BGC GLC 0.419355 0.804878
22 LBT 0.419355 0.804878
23 N9S 0.419355 0.804878
24 MAL 0.419355 0.804878
25 BGC GAL 0.419355 0.804878
26 BGC BMA 0.419355 0.804878
27 MAN MAN BMA BMA BMA BMA 0.415385 0.804878
28 BGC GLC GLC GLC GLC 0.415385 0.804878
29 BGC BGC BGC GLC 0.415385 0.804878
30 BGC GLC GLC 0.415385 0.804878
31 BMA BMA BMA 0.415385 0.804878
32 CTT 0.415385 0.804878
33 BGC BGC BGC BGC BGC BGC 0.415385 0.804878
34 MAN BMA BMA BMA BMA 0.415385 0.804878
35 CTR 0.415385 0.804878
36 CE6 0.415385 0.804878
37 GLC GAL GAL 0.415385 0.804878
38 CE5 0.415385 0.804878
39 GLA GAL GLC 0.415385 0.804878
40 DXI 0.415385 0.804878
41 GLC BGC BGC BGC BGC BGC 0.415385 0.804878
42 GLC GLC GLC GLC GLC 0.415385 0.804878
43 GLC BGC GLC 0.415385 0.804878
44 BMA BMA BMA BMA BMA BMA 0.415385 0.804878
45 GLC GLC BGC 0.415385 0.804878
46 MTT 0.415385 0.804878
47 BMA BMA BMA BMA BMA 0.415385 0.804878
48 CEX 0.415385 0.804878
49 BMA MAN BMA 0.415385 0.804878
50 BGC GLC GLC GLC GLC GLC GLC 0.415385 0.804878
51 B4G 0.415385 0.804878
52 GAL GAL GAL 0.415385 0.804878
53 GLC GLC GLC GLC GLC GLC GLC 0.415385 0.804878
54 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.415385 0.804878
55 GLC BGC BGC BGC BGC 0.415385 0.804878
56 BGC GLC GLC GLC 0.415385 0.804878
57 MLR 0.415385 0.804878
58 CE8 0.415385 0.804878
59 MAN BMA BMA 0.415385 0.804878
60 CEY 0.415385 0.804878
61 GLC BGC BGC 0.415385 0.804878
62 GLC GLC BGC GLC GLC GLC GLC 0.415385 0.804878
63 GLC GLC GLC GLC GLC GLC GLC GLC 0.415385 0.804878
64 CT3 0.415385 0.804878
65 MT7 0.415385 0.804878
66 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.415385 0.804878
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: 5
This union binding pocket(no: 1) in the query (biounit: 3wqv.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1JXM 5GP 0.002201 0.42718 1.99336
2 3K8L CEY 0.02789 0.40565 4.81013
3 4BWL MN9 0.01627 0.40056 4.93421
4 2YAJ 4HP 0.007746 0.41332 9.30233
5 1EOM NAG MAN MAN MAN NAG GAL NAG GAL 0.01637 0.40559 15.1724
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