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(C1O...
GTM BGC BGC GDA A:452;
B:452;
Valid;
Valid;
none;
none;
submit data
696.697 n/a S(C1O...
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: 124
No: Ligand ECFP6 Tc MDL keys Tc
1 GTM BGC BGC 1 1
2 BGC BGC SGC MGL 0.876923 1
3 MGL SGC GLC GLC 0.876923 1
4 GTM BGC BGC GDA 0.712329 0.8
5 GLC SGC SGC MGL 0.671233 1
6 TM6 0.643836 0.947368
7 BGC SGC BGC SGC BGC SGC BGC SGC 0.643836 0.947368
8 BGC SGC SGC GTM 0.626866 1
9 GLC SSG SGC SGC MA3 0.626866 1
10 BGC SSG SSG SGC MA3 0.626866 1
11 TM5 0.626667 0.947368
12 BGC BGC SSG PIH 0.604938 0.8
13 DR5 0.603175 0.921053
14 MMA MAN 0.603175 0.921053
15 MA2 MA3 0.567164 0.9
16 BGC SGC BGC SGC BGC SGC BGC SGC SGC 0.556962 0.947368
17 SGC BGC SGC GS1 0.55 0.947368
18 10M 0.493671 0.804348
19 SMD 0.485714 1
20 GLA MBG 0.484848 0.921053
21 LAT GLA 0.484848 0.868421
22 CBI 0.477612 0.868421
23 BGC GAL 0.477612 0.868421
24 GLA GLA 0.477612 0.868421
25 BMA GAL 0.477612 0.868421
26 CBK 0.477612 0.868421
27 GAL GLC 0.477612 0.868421
28 MAL MAL 0.477612 0.846154
29 MAB 0.477612 0.868421
30 GLA GAL 0.477612 0.868421
31 BMA BMA 0.477612 0.868421
32 GLC BGC 0.477612 0.868421
33 GLC GAL 0.477612 0.868421
34 BGC GLC 0.477612 0.868421
35 LBT 0.477612 0.868421
36 GAL BGC 0.477612 0.868421
37 N9S 0.477612 0.868421
38 BGC BMA 0.477612 0.868421
39 LAT 0.477612 0.868421
40 B2G 0.477612 0.868421
41 MAL 0.477612 0.868421
42 GLA EGA 0.464789 0.871795
43 M13 0.463768 0.921053
44 GAL MBG 0.463768 0.921053
45 MDM 0.463768 0.921053
46 BGC GLC GLC 0.450704 0.868421
47 GLC GAL GAL 0.450704 0.868421
48 CE8 0.450704 0.868421
49 MAN MAN BMA BMA BMA BMA 0.450704 0.868421
50 CTT 0.450704 0.868421
51 BGC GLC GLC GLC GLC 0.450704 0.868421
52 CE5 0.450704 0.868421
53 BGC BGC BGC BGC BGC BGC 0.450704 0.868421
54 DXI 0.450704 0.868421
55 GLC BGC BGC BGC BGC BGC 0.450704 0.868421
56 GLA GAL GLC 0.450704 0.868421
57 CTR 0.450704 0.868421
58 CE6 0.450704 0.868421
59 BGC BGC BGC GLC 0.450704 0.868421
60 BMA BMA BMA 0.450704 0.868421
61 GLC GLC GLC GLC GLC 0.450704 0.868421
62 MAN BMA BMA BMA BMA 0.450704 0.868421
63 BGC GLC GLC GLC 0.450704 0.868421
64 MLR 0.450704 0.868421
65 BMA MAN BMA 0.450704 0.868421
66 GLC BGC BGC 0.450704 0.868421
67 GLC GLC BGC 0.450704 0.868421
68 BMA BMA BMA BMA BMA BMA 0.450704 0.868421
69 GLC GLC BGC GLC GLC GLC GLC 0.450704 0.868421
70 GLC GLC GLC GLC GLC GLC GLC GLC 0.450704 0.868421
71 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.450704 0.868421
72 CT3 0.450704 0.868421
73 GLC BGC BGC BGC BGC 0.450704 0.868421
74 MT7 0.450704 0.868421
75 GLC BGC GLC 0.450704 0.868421
76 MTT 0.450704 0.868421
77 MAN BMA BMA 0.450704 0.868421
78 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.450704 0.868421
79 GLC GLC GLC GLC GLC GLC GLC 0.450704 0.868421
80 GAL GAL GAL 0.450704 0.868421
81 BGC GLC GLC GLC GLC GLC GLC 0.450704 0.868421
82 CEX 0.450704 0.868421
83 B4G 0.450704 0.868421
84 CEY 0.450704 0.868421
85 BMA BMA BMA BMA BMA 0.450704 0.868421
86 MBG 0.442623 0.842105
87 AMG 0.442623 0.842105
88 GYP 0.442623 0.842105
89 MMA 0.442623 0.842105
90 GLA GAL GAL 0.44 0.868421
91 GLA GAL BGC 0.44 0.868421
92 VAM 0.438356 1
93 WZ1 0.438356 1
94 MAL EDO 0.438356 0.825
95 GLA GAL GLC NBU 0.435897 0.790698
96 GLA GAL BGC 5VQ 0.434211 0.829268
97 WZ2 0.426829 1
98 BMA BMA BMA BMA BMA BMA MAN 0.426667 0.846154
99 MAN BMA BMA BMA BMA BMA 0.426667 0.846154
100 BGC BGC GLC 0.426667 0.868421
101 MVP 0.426667 0.66
102 GLC GLC XYP 0.425 0.868421
103 G2I 0.425 0.6875
104 G3I 0.425 0.6875
105 MAN MMA MAN 0.417722 0.921053
106 BGC BGC BGC BGC 0.417722 0.868421
107 BGC BGC BGC BGC BGC BGC BGC BGC 0.417722 0.868421
108 MBG A2G 0.4125 0.7
109 A2G MBG 0.4125 0.7
110 MGL SGC BGC BGC 0.412371 0.716981
111 U63 0.410959 0.785714
112 6UZ 0.409639 0.75
113 TCB 0.408451 0.921053
114 GLC SGC 0.408451 0.921053
115 UMQ 0.407407 0.73913
116 LMU 0.407407 0.73913
117 LMT 0.407407 0.73913
118 OXZ BGC BGC 0.407407 0.622642
119 DMU 0.407407 0.73913
120 TRE 0.403226 0.868421
121 2M4 0.4 0.868421
122 BGC BGC 0.4 0.868421
123 G2F BGC BGC BGC BGC BGC 0.4 0.767442
124 MAN MAN 0.4 0.868421
Ligand no: 3; Ligand: GTM BGC BGC GDA; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 GTM BGC BGC GDA 1 1
2 GTM BGC BGC 0.712329 0.8
3 BGC BGC SGC MGL 0.697368 0.8
4 MGL SGC GLC GLC 0.697368 0.8
5 GLC SGC SGC MGL 0.6125 0.8
6 TM6 0.548781 0.755556
7 BGC SGC BGC SGC BGC SGC BGC SGC 0.548781 0.755556
8 TM5 0.535714 0.755556
9 BGC SGC BGC SGC BGC SGC BGC SGC SGC 0.529412 0.755556
10 SGC BGC SGC GS1 0.523256 0.755556
11 MA2 MA3 0.513514 0.8
12 BGC SSG SSG SGC MA3 0.506494 0.8
13 GLC SSG SGC SGC MA3 0.506494 0.8
14 BGC SGC SGC GTM 0.506494 0.8
15 BGC BGC SSG PIH 0.442105 0.653846
16 MMA MAN 0.44 0.733333
17 DR5 0.44 0.733333
18 VAM 0.435897 0.8
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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