Receptor
PDB id Resolution Class Description Source Keywords
1OCJ 1.3 Å EC: 3.2.1.91 MUTANT D416A OF THE CELLOBIOHYDROLASE CEL6A FROM HUMICOLA INSOLENS IN COMPLEX WITH A THIOPENTASACCHARIDE AT 1.3 A NGSTROM RESOLUTION HUMICOLA INSOLENS HYDROLASE CELLULOSE DEGRADATION PROCESSIVE MECHANISM GLYCOSIDE HYDROLASE FAMILY 6
Ref.: STRUCTURAL BASIS FOR LIGAND BINDING AND PROCESSIVITY IN CELLOBIOHYDROLASE CEL6A FROM HUMICOLA INSOLENS STRUCTURE V. 11 855 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY A:507;
Invalid;
none;
submit data
60.052 C2 H4 O2 CC(=O...
BGC SSG SSG SGC MA3 A:501;
Valid;
none;
submit data
907.015 n/a S(C1O...
MG A:506;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
NAG A:500;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OC7 1.11 Å EC: 3.2.1.91 D405N MUTANT OF THE CELLOBIOHYDROLASE CEL6A FROM HUMICOLA INSOLENS IN COMPLEX WITH M ETHYL-TETRATHIO-ALPHA-D-CELLOPENTOSIDE AT 1.1 ANGSTROM RE SOLUTION HUMICOLA INSOLENS HYDROLASE CELLULOSE DEGRADATION CELLOBIOHYDROLASE CELLULASE GLYCOSIDE HYDROLASE FAMILY 6 PROCESSIVE MECHANISM
Ref.: STRUCTURAL BASIS FOR LIGAND BINDING AND PROCESSIVITY IN CELLOBIOHYDROLASE CEL6A FROM HUMICOLA INSOLENS STRUCTURE V. 11 855 2003
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1OCB - GTM BGC BGC n/a n/a
2 2BVW - CTR C18 H32 O16 C([C@@H]1[....
3 1OCJ - BGC SSG SSG SGC MA3 n/a n/a
4 1OC5 - MGL SGC BGC BGC n/a n/a
5 1GZ1 - MGL SGC BGC BGC n/a n/a
6 1OC7 - BGC SGC SGC SGC n/a n/a
7 1OCN - IFM BGC n/a n/a
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4AU0 - XZZ BGC BGC n/a n/a
2 1HGY - GLC C6 H12 O6 C([C@@H]1[....
3 1QK2 - MGL SGC GLC GLC n/a n/a
4 4AX7 - 4MU BGC BGC n/a n/a
5 1QK0 - IOB XYP BGC n/a n/a
6 4AX6 - UWU BGC BGC n/a n/a
7 1QJW - MGL SGC GLC GLC n/a n/a
8 1OCB - GTM BGC BGC n/a n/a
9 2BVW - CTR C18 H32 O16 C([C@@H]1[....
10 1OCJ - BGC SSG SSG SGC MA3 n/a n/a
11 1OC5 - MGL SGC BGC BGC n/a n/a
12 1GZ1 - MGL SGC BGC BGC n/a n/a
13 1OC7 - BGC SGC SGC SGC n/a n/a
14 1OCN - IFM BGC n/a n/a
15 4A05 - CTT C24 H42 O21 C([C@@H]1[....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3A9B - CBI C12 H22 O11 C([C@@H]1[....
2 3ABX - RCB C24 H35 N O18 c1cc(ccc1[....
3 4AU0 - XZZ BGC BGC n/a n/a
4 1HGY - GLC C6 H12 O6 C([C@@H]1[....
5 1QK2 - MGL SGC GLC GLC n/a n/a
6 4AX7 - 4MU BGC BGC n/a n/a
7 1QK0 - IOB XYP BGC n/a n/a
8 4AX6 - UWU BGC BGC n/a n/a
9 1QJW - MGL SGC GLC GLC n/a n/a
10 3VOI - RCB C24 H35 N O18 c1cc(ccc1[....
11 3VOH - CBI C12 H22 O11 C([C@@H]1[....
12 1OCB - GTM BGC BGC n/a n/a
13 2BVW - CTR C18 H32 O16 C([C@@H]1[....
14 1OCJ - BGC SSG SSG SGC MA3 n/a n/a
15 1OC5 - MGL SGC BGC BGC n/a n/a
16 1GZ1 - MGL SGC BGC BGC n/a n/a
17 1OC7 - BGC SGC SGC SGC n/a n/a
18 1OCN - IFM BGC n/a n/a
19 5XCZ - GLC BGC n/a n/a
20 4A05 - CTT C24 H42 O21 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BGC SSG SSG 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)
Pocket No.: 1; Query (leader) PDB : 1OC7; Ligand: MA3; Similar sites found: 14
This union binding pocket(no: 1) in the query (biounit: 1oc7.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5HUA FK5 0.0359 0.40478 1.73913
2 5DZ2 212 0.04267 0.40682 2.07101
3 1K1Y MAL 0.01617 0.43195 2.1978
4 3ACT BGC 0.024 0.41874 2.47253
5 5BRP PNG 0.037 0.40115 2.47253
6 2O1O RIS 0.01458 0.43136 3.02198
7 3PTQ NFG 0.01772 0.40609 3.02198
8 3BRN SRO 0.04792 0.40266 3.18471
9 2HK9 SKM 0.0445 0.40222 3.63636
10 4JGP PYR 0.007611 0.44809 3.68664
11 4FFG 0U8 0.01879 0.42374 6.04396
12 4DXG NDG FUC SIA GAL 0.0486 0.40148 8.82353
13 2BOG MGL SGC BGC BGC 0.000000004824 0.6988 36.014
14 1UOZ GLC SSG SSG SGC 0.00000001786 0.65665 43.8095
Feedback