Receptor
PDB id Resolution Class Description Source Keywords
1OC5 1.7 Å EC: 3.2.1.91 D405N MUTANT OF THE CELLOBIOHYDROLASE CEL6A FROM HUMICOLA IN COMPLEX WITH METHYL-CELLOBIOSYL-4-DEOXY-4-THIO-BETA-D-CELLO HUMICOLA INSOLENS HYDROLASE CELLULOSE DEGRADATION CELLOBIOHYDROLASE CELLULAGLYCOSIDE HYDROLASE FAMILY 6 PROCESSIVE MECHANISM
Ref.: STRUCTURAL BASIS FOR LIGAND BINDING AND PROCESSIVIT 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
GOL A:501;
A:502;
A:503;
A:504;
A:505;
A:506;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MGL SGC BGC BGC B:1;
Valid;
none;
submit data
696.673 n/a S(C1C...
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 IN COMPLEX WITH METHYL-TETRATHIO-ALPHA-D-CELLOPENTOSIDE AT 1.1R ESOLUTION HUMICOLA INSOLENS HYDROLASE CELLULOSE DEGRADATION CELLOBIOHYDROLASE CELLULAGLYCOSIDE HYDROLASE FAMILY 6 PROCESSIVE MECHANISM
Ref.: STRUCTURAL BASIS FOR LIGAND BINDING AND PROCESSIVIT 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 - BGC BGC BGC BGC n/a n/a
3 1OCJ - MA3 SGC SSG SSG BGC 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 - MA3 C7 H14 O5 S CO[C@@H]1[....
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 - BGC XZZ 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 - BGC 4MU BGC n/a n/a
5 1QK0 - XYP IOB BGC n/a n/a
6 4AX6 - BGC UWU 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 - BGC BGC BGC BGC n/a n/a
10 1OCJ - MA3 SGC SSG SSG BGC 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 - MA3 C7 H14 O5 S CO[C@@H]1[....
14 1OCN - IFM BGC n/a n/a
15 4A05 - BGC BGC n/a n/a
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 - BGC BGC n/a n/a
2 3ABX - RCB C24 H35 N O18 c1cc(ccc1[....
3 4AU0 - BGC XZZ 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 - BGC 4MU BGC n/a n/a
7 1QK0 - XYP IOB BGC n/a n/a
8 4AX6 - BGC UWU 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 - BGC BGC n/a n/a
12 1OCB - GTM BGC BGC n/a n/a
13 2BVW - BGC BGC BGC BGC n/a n/a
14 1OCJ - MA3 SGC SSG SSG BGC 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 - MA3 C7 H14 O5 S CO[C@@H]1[....
18 1OCN - IFM BGC n/a n/a
19 5XCZ - GLC BGC n/a n/a
20 4A05 - BGC BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MGL SGC BGC BGC; Similar ligands found: 49
No: Ligand ECFP6 Tc MDL keys Tc
1 MGL SGC BGC BGC 1 1
2 GTM BGC BGC 0.876923 1
3 MGL SGC SGC GLC 0.774648 1
4 GTM BGC BGC GDA 0.675325 0.808511
5 MGL GAL 0.666667 0.921053
6 SGC BGC SGC BGC SGC BGC SGC BGC 0.653333 0.947368
7 V3P BGC BGC 0.576471 0.8
8 SGC BGC SGC BGC SGC BGC SGC BGC SGC 0.567901 0.947368
9 GS1 SGC BGC SGC 0.560976 0.947368
10 MA3 SGC SSG SSG BGC 0.547945 1
11 GTM SGC SGC BGC 0.547945 1
12 BGC GLA GAL 0.5 0.868421
13 MGL SGC 0.493151 1
14 MA3 MA2 0.493151 0.9
15 10M 0.46988 0.804348
16 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.465753 0.868421
17 GLC GLC GLC GLC BGC GLC GLC 0.465753 0.868421
18 MAN BMA BMA BMA BMA BMA BMA 0.465753 0.868421
19 MBG A2G 0.4625 0.7
20 MBG GLA 0.457143 0.921053
21 GLC EDO GLC 0.453333 0.825
22 GLC NBU GAL GLA 0.45 0.790698
23 BGC 5VQ GAL GLA 0.448718 0.829268
24 BGC XGP 0.441558 0.702128
25 U2A BGC 0.44 1
26 G2I 0.439024 0.6875
27 G3I 0.439024 0.6875
28 MBG GAL 0.438356 0.921053
29 BGC BGC BGC BGC BGC BGC BGC BGC 0.432099 0.868421
30 MAN BMA BMA 0.43038 0.825
31 G2F SHG BGC BGC 0.43038 0.785714
32 6UZ 0.423529 0.75
33 DMU 0.421687 0.73913
34 UMQ 0.421687 0.73913
35 LMU 0.421687 0.73913
36 BGC OXZ BGC 0.421687 0.622642
37 LMT 0.421687 0.73913
38 BGC GAL GLA 0.417722 0.868421
39 Z4R MAN 0.415584 1
40 GYP 0.415385 0.842105
41 AMG 0.415385 0.842105
42 MBG 0.415385 0.842105
43 MMA 0.415385 0.842105
44 G2F BGC BGC BGC BGC BGC 0.414634 0.767442
45 XYS GLC GLC 0.411765 0.846154
46 FRU BGC BGC BGC 0.409639 0.767442
47 BQZ 0.405797 0.789474
48 SOR GLC GLC 0.4 0.846154
49 GPM GLC 0.4 0.6875
Similar Ligands (3D)
Ligand no: 1; Ligand: MGL SGC BGC BGC; Similar ligands found: 4
No: Ligand Similarity coefficient
1 MGL SGC GLC GLC 0.9793
2 BGC BGC BGC BGC 0.9414
3 GLC BGC BGC BGC 0.8720
4 BMA BMA BMA BMA 0.8614
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1OC7; Ligand: MA3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1oc7.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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