Receptor
PDB id Resolution Class Description Source Keywords
1H2J 1.15 Å EC: 3.2.1.4 ENDOGLUCANASE CEL5A IN COMPLEX WITH UNHYDROLYSED AND COVALEN 2,4-DINITROPHENYL-2-DEOXY-2-FLUORO-CELLOBIOSIDE AT 1.15 A R BACILLUS AGARADHAERENS HYDROLASE GLYCOSIDASE ENDOGLUCANASE
Ref.: DIRECT EXPERIMENTAL OBSERVATION OF THE HYDROGEN-BON NETWORK OF A GLYCOSIDASE ALONG ITS REACTION COORDIN REVEALED BY ATOMIC RESOLUTION ANALYSES OF ENDOGLUCA CEL5A ACTA CRYSTALLOGR.,SECT.D V. 59 447 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DCB A:1304;
Valid;
none;
submit data
510.379 C18 H23 F N2 O14 c1cc(...
GOL A:1305;
A:1306;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:1307;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1W3L 1.04 Å EC: 3.2.1.4 ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHAERENS IN COMPLEX W CELLOTRI DERIVED-TETRAHYDROOXAZINE BACILLUS AGARADHAERENS HYDROLASE GLYCOSIDE HYDROLASE CELLULOSE DEGRADATION ENDOGFAMILY 5 TETRAHYDROOXAZINE
Ref.: STRUCTURAL, THERMODYNAMIC, AND KINETIC ANALYSES OF TETRAHYDROOXAZINE-DERIVED INHIBITORS BOUND TO {BETA}-GLUCOSIDASES J.BIOL.CHEM. V. 279 49236 2004
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 46 families.
1 1HF6 - GLC BGC BGC n/a n/a
2 1QI0 - BGC BGC n/a n/a
3 3A3H - GLC BGC BGC n/a n/a
4 1E5J Ki = 100 uM MGL SGC SGC GLC n/a n/a
5 8A3H Ki = 88 uM IDC C14 H22 N2 O9 c1cn2c(n1)....
6 1W3L Ki = 0.52 uM BGC BGC OXZ n/a n/a
7 4A3H - DCB C18 H23 F N2 O14 c1cc(c(cc1....
8 1H5V - MA3 SGC SGC SSG GLC n/a n/a
9 1H2J - DCB C18 H23 F N2 O14 c1cc(c(cc1....
10 1OCQ Ki = 6.5 uM IFM BGC n/a n/a
11 1W3K Ki = 50 uM BGC OXZ n/a n/a
12 2A3H - BGC BGC n/a n/a
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 1HF6 - GLC BGC BGC n/a n/a
2 1QI0 - BGC BGC n/a n/a
3 3A3H - GLC BGC BGC n/a n/a
4 1E5J Ki = 100 uM MGL SGC SGC GLC n/a n/a
5 8A3H Ki = 88 uM IDC C14 H22 N2 O9 c1cn2c(n1)....
6 1W3L Ki = 0.52 uM BGC BGC OXZ n/a n/a
7 4A3H - DCB C18 H23 F N2 O14 c1cc(c(cc1....
8 1H5V - MA3 SGC SGC SSG GLC n/a n/a
9 1H2J - DCB C18 H23 F N2 O14 c1cc(c(cc1....
10 1OCQ Ki = 6.5 uM IFM BGC n/a n/a
11 1W3K Ki = 50 uM BGC OXZ n/a n/a
12 2A3H - BGC BGC n/a n/a
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 1HF6 - GLC BGC BGC n/a n/a
2 1QI0 - BGC BGC n/a n/a
3 3A3H - GLC BGC BGC n/a n/a
4 1E5J Ki = 100 uM MGL SGC SGC GLC n/a n/a
5 8A3H Ki = 88 uM IDC C14 H22 N2 O9 c1cn2c(n1)....
6 1W3L Ki = 0.52 uM BGC BGC OXZ n/a n/a
7 4A3H - DCB C18 H23 F N2 O14 c1cc(c(cc1....
8 1H5V - MA3 SGC SGC SSG GLC n/a n/a
9 1H2J - DCB C18 H23 F N2 O14 c1cc(c(cc1....
10 1OCQ Ki = 6.5 uM IFM BGC n/a n/a
11 1W3K Ki = 50 uM BGC OXZ n/a n/a
12 2A3H - BGC BGC n/a n/a
13 1G0C - BGC BGC n/a n/a
14 1TVP - BGC BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DCB; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 DCB 1 1
2 MBF NIN BMA BMA 0.932432 1
3 NFG BGC BGC XYS BGC XYS 0.75 0.96875
4 NFG 0.702703 0.983871
5 M2F 0.702703 0.983871
6 NFG BGC BGC XYS BGC XYS XYS 0.6875 0.96875
7 NPJ 0.517647 0.854839
8 RCB 0.505747 0.854839
9 145 0.463415 0.854839
10 NBZ GLA 0.432099 0.822581
11 PNW 0.432099 0.822581
12 MBE 0.432099 0.822581
13 GLA NPO 0.432099 0.822581
14 147 0.432099 0.822581
15 PNG 0.432099 0.822581
16 PNA 0.432099 0.822581
17 GAA 0.428571 0.809524
18 FEQ 0.41573 0.861538
19 A2G NPO GAL 0.412371 0.811594
Similar Ligands (3D)
Ligand no: 1; Ligand: DCB; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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