Receptor
PDB id Resolution Class Description Source Keywords
1H5V 1.1 Å EC: 3.2.1.4 THIOPENTASACCHARIDE COMPLEX OF THE ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHARENS AT 1.1 A RESOLUTION IN THE TETRAGONALC RYSTAL FORM BACILLUS AGARADHAERENS HYDROLASE CELLULASE ENDOGLUCANASE THIOOLIGOSACCHARIDE
Ref.: ATOMIC RESOLUTION STRUCTURE OF ENDOGLUCANASE CEL5A IN COMPLEX WITH METHYL 4,4II,4III,4IV-TETRATHIO-ALPHA-CELLOPENTOSIDE HIGHLIGHTS THE ALTERNATIVE BINDING MODES TARGETED BY SUBSTRATE MIMICS ACTA CRYSTALLOGR.,SECT.D V. 57 1739 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:305;
A:306;
A:307;
A:308;
A:309;
A:310;
A:311;
A:312;
A:313;
A:314;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
GLC SSG SGC SGC MA3 A:1305;
Valid;
none;
submit data
907.015 n/a S(C1O...
NA A:315;
A:316;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
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 WITH CELLOTRI DERIVED-TETRAHYDROOXAZINE BACILLUS AGARADHAERENS HYDROLASE GLYCOSIDE HYDROLASE CELLULOSE DEGRADATION ENDOGLUCANASE FAMILY 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 39 families.
1 1HF6 - CTR C18 H32 O16 C([C@@H]1[....
2 1QI0 - CBI C12 H22 O11 C([C@@H]1[....
3 3A3H - CTR C18 H32 O16 C([C@@H]1[....
4 1E5J Ki = 100 uM GLC SGC SGC MGL 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 - GLC SSG SGC SGC MA3 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 - CBI C12 H22 O11 C([C@@H]1[....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 37 families.
1 1HF6 - CTR C18 H32 O16 C([C@@H]1[....
2 1QI0 - CBI C12 H22 O11 C([C@@H]1[....
3 3A3H - CTR C18 H32 O16 C([C@@H]1[....
4 1E5J Ki = 100 uM GLC SGC SGC MGL 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 - GLC SSG SGC SGC MA3 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 - CBI C12 H22 O11 C([C@@H]1[....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 1HF6 - CTR C18 H32 O16 C([C@@H]1[....
2 1QI0 - CBI C12 H22 O11 C([C@@H]1[....
3 3A3H - CTR C18 H32 O16 C([C@@H]1[....
4 1E5J Ki = 100 uM GLC SGC SGC MGL 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 - GLC SSG SGC SGC MA3 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 - CBI C12 H22 O11 C([C@@H]1[....
13 1G0C - CBI C12 H22 O11 C([C@@H]1[....
14 1TVP - CBI C12 H22 O11 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLC SSG SGC SGC MA3; Similar ligands found: 26
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC SSG SGC SGC MA3 1 1
2 BGC SSG SSG SGC MA3 1 1
3 BGC SGC SGC GTM 1 1
4 GLC SGC SGC MGL 0.738462 1
5 MA2 MA3 0.714286 0.9
6 SMD 0.637931 1
7 GTM BGC BGC 0.626866 1
8 SGC SGC BGC 0.610169 0.921053
9 WZ1 0.6 1
10 GLC SSG SSG SGC 0.590164 0.894737
11 MGL SGC GLC GLC 0.547945 1
12 BGC BGC SGC MGL 0.547945 1
13 TCB 0.542373 0.921053
14 GLC SGC 0.542373 0.921053
15 GLC MA1 0.52459 0.894737
16 WZ2 0.521127 1
17 TM6 0.520548 0.947368
18 BGC SGC BGC SGC BGC SGC BGC SGC 0.520548 0.947368
19 TM5 0.506667 0.947368
20 GTM BGC BGC GDA 0.506494 0.8
21 1LL 0.471698 0.894737
22 TDG 0.471698 0.894737
23 MMA 0.462963 0.842105
24 AMG 0.462963 0.842105
25 GYP 0.462963 0.842105
26 MBG 0.462963 0.842105
Similar Binding Sites (Proteins are less than 50% similar to leader)
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