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 HUMICOLAS 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 A:456;
B:456;
Valid;
Valid;
none;
none;
submit data
534.532 n/a S(C1C...
GTM BGC BGC GDA A:452;
B:452;
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 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: 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: 117
No: Ligand ECFP6 Tc MDL keys Tc
1 GTM BGC BGC 1 1
2 MGL SGC GLC GLC 0.876923 1
3 BGC BGC SGC MGL 0.876923 1
4 MGL SGC BGC BGC 0.876923 1
5 GTM BGC BGC GDA 0.712329 0.808511
6 GLC SGC SGC MGL 0.671233 1
7 BGC SGC BGC SGC BGC SGC BGC SGC 0.643836 0.947368
8 TM6 0.643836 0.947368
9 BGC SGC SGC GTM 0.626866 1
10 GLC SSG SGC SGC MA3 0.626866 1
11 BGC SSG SSG SGC MA3 0.626866 1
12 TM5 0.626667 0.947368
13 BGC BGC SSG PIH 0.604938 0.8
14 MMA MAN 0.603175 0.921053
15 DR5 0.603175 0.921053
16 MA2 MA3 0.567164 0.9
17 BGC SGC BGC SGC BGC SGC BGC SGC SGC 0.556962 0.947368
18 SGC BGC SGC GS1 0.55 0.947368
19 10M 0.493671 0.804348
20 SMD 0.485714 1
21 LAT GLA 0.484848 0.868421
22 GLA MBG 0.484848 0.921053
23 LBT 0.477612 0.868421
24 BMA GAL 0.477612 0.868421
25 B2G 0.477612 0.868421
26 GAL BGC 0.477612 0.868421
27 LAT 0.477612 0.868421
28 MAL 0.477612 0.868421
29 BGC BMA 0.477612 0.868421
30 GLA GAL 0.477612 0.868421
31 GLA GLA 0.477612 0.868421
32 N9S 0.477612 0.868421
33 MAB 0.477612 0.868421
34 CBK 0.477612 0.868421
35 GLC GAL 0.477612 0.868421
36 CBI 0.477612 0.868421
37 BGC GAL 0.477612 0.868421
38 GLA EGA 0.464789 0.871795
39 GAL MBG 0.463768 0.921053
40 M13 0.463768 0.921053
41 MDM 0.463768 0.921053
42 BGC BGC BGC BGC BGC BGC 0.450704 0.868421
43 BGC GLC GLC 0.450704 0.868421
44 MAN BMA BMA BMA BMA BMA 0.450704 0.868421
45 GLC BGC BGC BGC BGC 0.450704 0.868421
46 BMA BMA BMA BMA BMA BMA 0.450704 0.868421
47 BGC GLC GLC GLC 0.450704 0.868421
48 CTT 0.450704 0.868421
49 MAN MAN BMA BMA BMA BMA 0.450704 0.868421
50 GLC GLC BGC 0.450704 0.868421
51 BMA MAN BMA 0.450704 0.868421
52 CEY 0.450704 0.868421
53 MT7 0.450704 0.868421
54 GLC BGC BGC 0.450704 0.868421
55 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.450704 0.868421
56 CT3 0.450704 0.868421
57 BGC BGC BGC BGC BGC 0.450704 0.868421
58 GLA GAL GLC 0.450704 0.868421
59 GLA GAL BGC 0.450704 0.868421
60 B4G 0.450704 0.868421
61 CTR 0.450704 0.868421
62 GLC BGC GLC 0.450704 0.868421
63 GLC BGC BGC BGC BGC BGC 0.450704 0.868421
64 GLC GAL GAL 0.450704 0.868421
65 CEX 0.450704 0.868421
66 GLC GLC GLC GLC GLC 0.450704 0.868421
67 DXI 0.450704 0.868421
68 CE5 0.450704 0.868421
69 BGC BGC BGC BGC 0.450704 0.868421
70 BGC GLC GLC GLC GLC GLC GLC 0.450704 0.868421
71 BMA BMA BMA 0.450704 0.868421
72 GAL GAL GAL 0.450704 0.868421
73 CE8 0.450704 0.868421
74 BGC GLC GLC GLC GLC 0.450704 0.868421
75 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.450704 0.868421
76 BGC BGC BGC 0.450704 0.868421
77 BMA BMA BMA BMA BMA 0.450704 0.868421
78 MTT 0.450704 0.868421
79 MAN BMA BMA BMA BMA 0.450704 0.868421
80 GLC BGC BGC BGC 0.450704 0.868421
81 BGC BGC GLC 0.450704 0.868421
82 MAN BMA BMA 0.450704 0.868421
83 BGC BGC BGC GLC 0.450704 0.868421
84 CE6 0.450704 0.868421
85 MLR 0.450704 0.868421
86 GYP 0.442623 0.842105
87 AMG 0.442623 0.842105
88 MBG 0.442623 0.842105
89 MMA 0.442623 0.842105
90 GLA GAL GAL 0.44 0.868421
91 VAM 0.438356 1
92 WZ1 0.438356 1
93 MAL EDO 0.438356 0.825
94 GLA GAL GLC NBU 0.435897 0.790698
95 GLA GAL BGC 5VQ 0.434211 0.829268
96 BQZ 0.430769 0.789474
97 WZ2 0.426829 1
98 MVP 0.426667 0.66
99 G3I 0.425 0.6875
100 GLC GLC XYP 0.425 0.868421
101 G2I 0.425 0.6875
102 BGC BGC BGC BGC BGC BGC BGC BGC 0.417722 0.868421
103 MAN MMA MAN 0.417722 0.921053
104 MBG A2G 0.4125 0.7
105 A2G MBG 0.4125 0.7
106 U63 0.410959 0.785714
107 6UZ 0.409639 0.75
108 GLC SGC 0.408451 0.921053
109 TCB 0.408451 0.921053
110 LMU 0.407407 0.73913
111 UMQ 0.407407 0.73913
112 DMU 0.407407 0.73913
113 OXZ BGC BGC 0.407407 0.622642
114 LMT 0.407407 0.73913
115 TRE 0.403226 0.868421
116 2M4 0.4 0.868421
117 G2F BGC BGC BGC BGC BGC 0.4 0.767442
Ligand no: 3; Ligand: GTM BGC BGC GDA; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 GTM BGC BGC GDA 1 1
2 GTM BGC BGC 0.712329 0.808511
3 BGC BGC SGC MGL 0.675325 0.808511
4 MGL SGC GLC GLC 0.675325 0.808511
5 MGL SGC BGC BGC 0.675325 0.808511
6 GLC SGC SGC MGL 0.592593 0.808511
7 MA2 MA3 0.534247 0.734694
8 TM6 0.53012 0.765957
9 BGC SGC BGC SGC BGC SGC BGC SGC 0.53012 0.765957
10 TM5 0.517647 0.765957
11 BGC SGC BGC SGC BGC SGC BGC SGC SGC 0.511628 0.765957
12 BGC SSG SSG SGC MA3 0.506494 0.808511
13 GLC SSG SGC SGC MA3 0.506494 0.808511
14 BGC SGC SGC GTM 0.506494 0.808511
15 SGC BGC SGC GS1 0.505747 0.765957
16 BGC BGC SSG PIH 0.442105 0.666667
17 MMA MAN 0.44 0.744681
18 DR5 0.44 0.744681
19 VAM 0.435897 0.808511
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 32 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback