Receptor
PDB id Resolution Class Description Source Keywords
1OCB 1.75 Å EC: 3.2.1.91 STRUCTURE OF THE WILD-TYPE CELLOBIOHYDROLASE CEL6A FROM HUMI INSOLENS IN COMPLEX WITH A FLUORESCENT SUBSTRATE 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
FLG B:460;
 Valid;
 none;
 submit data
434.464 C23 H18 N2 O5 S CCNC(...
GOL A:459;
B:459;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
GTM BGC BGC F:1;
D:1;
 Valid;
Valid;
 none;
none;
 submit data
534.532 n/a S(C1C...
GTM BGC BGC GDA C:1;
E:1;
 Valid;
Valid;
 none;
none;
 submit data
696.697 n/a S(C1C...
NAG A:451;
B:451;
 Invalid;
Invalid;
 none;
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: FLG; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 FLG 1 1
2 FL1 0.712871 0.675325
3 A4F 0.625 0.690909
4 B4F 0.416058 0.648649
Ligand no: 2; Ligand: GTM BGC BGC; Similar ligands found: 49
No: Ligand ECFP6 Tc MDL keys Tc
1 GTM BGC BGC 1 1
2 MGL SGC BGC BGC 0.876923 1
3 GTM BGC BGC GDA 0.712329 0.808511
4 MGL SGC SGC GLC 0.671233 1
5 SGC BGC SGC BGC SGC BGC SGC BGC 0.643836 0.947368
6 GTM SGC SGC BGC 0.626866 1
7 MA3 SGC SSG SSG BGC 0.626866 1
8 V3P BGC BGC 0.604938 0.8
9 MGL GAL 0.603175 0.921053
10 MA3 MA2 0.567164 0.9
11 SGC BGC SGC BGC SGC BGC SGC BGC SGC 0.556962 0.947368
12 GS1 SGC BGC SGC 0.55 0.947368
13 10M 0.493671 0.804348
14 U2A BGC 0.485714 1
15 MBG GLA 0.484848 0.921053
16 BGC GLA GAL 0.484848 0.868421
17 MBG GAL 0.463768 0.921053
18 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.450704 0.868421
19 MAN BMA BMA BMA BMA BMA BMA 0.450704 0.868421
20 GLC GLC GLC GLC BGC GLC GLC 0.450704 0.868421
21 MBG 0.442623 0.842105
22 GYP 0.442623 0.842105
23 AMG 0.442623 0.842105
24 MMA 0.442623 0.842105
25 BGC GAL GLA 0.44 0.868421
26 MGL SGC 0.438356 1
27 Z4R MAN 0.438356 1
28 GLC EDO GLC 0.438356 0.825
29 GLC NBU GAL GLA 0.435897 0.790698
30 BGC 5VQ GAL GLA 0.434211 0.829268
31 BQZ 0.430769 0.789474
32 BGC XGP 0.426667 0.702128
33 G3I 0.425 0.6875
34 G2I 0.425 0.6875
35 GPM GLC 0.421053 0.6875
36 MMA MAN MAN 0.417722 0.921053
37 BGC BGC BGC BGC BGC BGC BGC BGC 0.417722 0.868421
38 MAN BMA BMA 0.415584 0.825
39 G2F SHG BGC BGC 0.415584 0.785714
40 MBG A2G 0.4125 0.7
41 6UZ 0.409639 0.75
42 SGC BGC 0.408451 0.921053
43 DMU 0.407407 0.73913
44 BGC OXZ BGC 0.407407 0.622642
45 LMU 0.407407 0.73913
46 UMQ 0.407407 0.73913
47 LMT 0.407407 0.73913
48 G2F BGC BGC BGC BGC BGC 0.4 0.767442
49 U1Y BGC 0.4 1
Ligand no: 3; Ligand: GTM BGC BGC GDA; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 GTM BGC BGC GDA 1 1
2 GTM BGC BGC 0.712329 0.808511
3 MGL SGC BGC BGC 0.675325 0.808511
4 MGL SGC SGC GLC 0.592593 0.808511
5 MA3 MA2 0.534247 0.734694
6 SGC BGC SGC BGC SGC BGC SGC BGC 0.53012 0.765957
7 SGC BGC SGC BGC SGC BGC SGC BGC SGC 0.511628 0.765957
8 GTM SGC SGC BGC 0.506494 0.808511
9 MA3 SGC SSG SSG BGC 0.506494 0.808511
10 GS1 SGC BGC SGC 0.505747 0.765957
11 V3P BGC BGC 0.442105 0.666667
12 MGL GAL 0.44 0.744681
13 MGL SGC 0.435897 0.808511
14 GLC GLC AC1 0.409639 0.893617
Similar Ligands (3D)
Ligand no: 1; Ligand: FLG; Similar ligands found: 1
No: Ligand Similarity coefficient
1 FLU 0.9151
Ligand no: 2; Ligand: GTM BGC BGC; Similar ligands found: 5
No: Ligand Similarity coefficient
1 BGC BGC BGC 0.9398
2 GLC BGC BGC 0.9194
3 BMA BMA BGC 0.9027
4 BMA BMA BMA 0.9006
5 GCS GCS GCS 0.8955
Ligand no: 3; Ligand: GTM BGC BGC GDA; Similar ligands found: 2
No: Ligand Similarity coefficient
1 BGC BGC BGC BGC 0.9190
2 GLC BGC BGC BGC 0.8720
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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