Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:502;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
BGC SGC SGC SGC A:601;
Valid;
none;
submit data n/a n/a n/a n/a
DMF A:503;
A:504;
Invalid;
Invalid;
none;
none;
submit data
73.094 C3 H7 N O CN(C)...
GOL A:505;
A:506;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MA3 A:605;
Valid;
none;
submit data
210.248 C7 H14 O5 S CO[C@...
MG A:501;
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 SGC SGC SGC; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Ligand no: 2; Ligand: MA3; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 MA3 1 1
2 VAM 0.625 0.921053
3 MBG 0.525 0.914286
4 AMG 0.525 0.914286
5 MMA 0.525 0.914286
6 GYP 0.525 0.914286
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
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