Receptor
PDB id Resolution Class Description Source Keywords
1QJW 1.9 Å EC: 3.2.1.91 CEL6A (Y169F) WITH A NON-HYDROLYSABLE CELLOTETRAOSE TRICHODERMA REESEI HYDROLASE GLYCOSIDASE GLYCOPROTEIN
Ref.: CRYSTALLOGRAPHIC EVIDENCE FOR SUBSTRATE RING DISTOR PROTEIN CONFORMATIONAL CHANGES DURING CATALYSIS IN CELLOBIOHYDROLASE CEL6A FROM TRICHODERMA REESEI STRUCTURE V. 7 1035 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CD A:895;
A:896;
B:895;
B:896;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
112.411 Cd [Cd+2...
GOL A:910;
B:910;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MAN A:503;
A:504;
A:505;
A:506;
A:507;
A:508;
A:509;
B:503;
B:504;
B:505;
B:506;
B:507;
B:508;
B:509;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
180.156 C6 H12 O6 C([C@...
MGL SGC GLC GLC A:901;
B:901;
Valid;
Valid;
none;
none;
submit data
696.673 n/a S(C1O...
NAG A:501;
A:502;
B:501;
B:502;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
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
4AX7 1.7 Å EC: 3.2.1.91 HYPOCREA JECORINA CEL6A D221A MUTANT SOAKED WITH 4-METHYLUMBELLIFERYL-BETA-D-CELLOBIOSIDE TRICHODERMA REESEI HYDROLASE HYDROLASE(O-GLYCOSYL) GLYCOSIDASE GLYCOSIDE HYDGH6 MUFG2 CELLULASE GLYCOPROTEIN FLUOROGENIC SUBSTRATE
Ref.: RATIONAL DESIGN, SYNTHESIS, EVALUATION AND ENZYME-S STRUCTURES OF IMPROVED FLUOROGENIC SUBSTRATES FOR F GLYCOSIDE HYDROLASES. FEBS J. V. 280 184 2013
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 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
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: MGL SGC GLC GLC; Similar ligands found: 119
No: Ligand ECFP6 Tc MDL keys Tc
1 MGL SGC GLC GLC 1 1
2 BGC BGC SGC MGL 1 1
3 GTM BGC BGC 0.876923 1
4 GLC SGC SGC MGL 0.774648 1
5 GTM BGC BGC GDA 0.697368 0.8
6 DR5 0.666667 0.921053
7 MMA MAN 0.666667 0.921053
8 BGC SGC BGC SGC BGC SGC BGC SGC 0.653333 0.947368
9 TM6 0.653333 0.947368
10 TM5 0.636364 0.947368
11 BGC BGC SSG PIH 0.576471 0.8
12 BGC SGC BGC SGC BGC SGC BGC SGC SGC 0.567901 0.947368
13 SGC BGC SGC GS1 0.560976 0.947368
14 BGC SGC SGC GTM 0.547945 1
15 BGC SSG SSG SGC MA3 0.547945 1
16 GLC SSG SGC SGC MA3 0.547945 1
17 LAT GLA 0.5 0.868421
18 MA2 MA3 0.493151 0.9
19 VAM 0.493151 1
20 GLA EGA 0.479452 0.871795
21 10M 0.46988 0.804348
22 BGC GLC GLC 0.465753 0.868421
23 MAN BMA BMA BMA BMA 0.465753 0.868421
24 CE6 0.465753 0.868421
25 BGC BGC BGC BGC BGC BGC 0.465753 0.868421
26 GLC GAL GAL 0.465753 0.868421
27 MAN MAN BMA BMA BMA BMA 0.465753 0.868421
28 CEY 0.465753 0.868421
29 BGC GLC GLC GLC GLC 0.465753 0.868421
30 GLC BGC BGC 0.465753 0.868421
31 GLC GLC BGC GLC GLC GLC GLC 0.465753 0.868421
32 MAN BMA BMA 0.465753 0.868421
33 GLA GAL GLC 0.465753 0.868421
34 CE5 0.465753 0.868421
35 CTR 0.465753 0.868421
36 CTT 0.465753 0.868421
37 BGC BGC BGC GLC 0.465753 0.868421
38 DXI 0.465753 0.868421
39 BMA BMA BMA 0.465753 0.868421
40 GLC BGC BGC BGC BGC BGC 0.465753 0.868421
41 GLC GLC GLC GLC GLC 0.465753 0.868421
42 BGC GLC GLC GLC 0.465753 0.868421
43 MLR 0.465753 0.868421
44 CE8 0.465753 0.868421
45 GLC BGC GLC 0.465753 0.868421
46 CT3 0.465753 0.868421
47 BMA BMA BMA BMA BMA BMA 0.465753 0.868421
48 GLC GLC BGC 0.465753 0.868421
49 MTT 0.465753 0.868421
50 CEX 0.465753 0.868421
51 BMA BMA BMA BMA BMA 0.465753 0.868421
52 BMA MAN BMA 0.465753 0.868421
53 BGC GLC GLC GLC GLC GLC GLC 0.465753 0.868421
54 B4G 0.465753 0.868421
55 GLC BGC BGC BGC BGC 0.465753 0.868421
56 GLC GLC GLC GLC GLC GLC GLC GLC 0.465753 0.868421
57 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.465753 0.868421
58 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.465753 0.868421
59 GLC GLC GLC GLC GLC GLC GLC 0.465753 0.868421
60 MT7 0.465753 0.868421
61 GAL GAL GAL 0.465753 0.868421
62 MBG A2G 0.4625 0.7
63 A2G MBG 0.4625 0.7
64 GLA MBG 0.457143 0.921053
65 MGL SGC BGC BGC 0.453608 0.716981
66 MAL EDO 0.453333 0.825
67 LBT 0.450704 0.868421
68 MAL 0.450704 0.868421
69 BMA GAL 0.450704 0.868421
70 LAT 0.450704 0.868421
71 BGC GLC 0.450704 0.868421
72 GLA GLA 0.450704 0.868421
73 CBI 0.450704 0.868421
74 BGC GAL 0.450704 0.868421
75 GLC GAL 0.450704 0.868421
76 BMA BMA 0.450704 0.868421
77 GLA GAL 0.450704 0.868421
78 MAL MAL 0.450704 0.846154
79 GLC BGC 0.450704 0.868421
80 GAL BGC 0.450704 0.868421
81 CBK 0.450704 0.868421
82 GAL GLC 0.450704 0.868421
83 MAB 0.450704 0.868421
84 B2G 0.450704 0.868421
85 BGC BMA 0.450704 0.868421
86 N9S 0.450704 0.868421
87 GLA GAL GLC NBU 0.45 0.790698
88 GLA GAL BGC 5VQ 0.448718 0.829268
89 BGC BGC GLC 0.441558 0.868421
90 MAN BMA BMA BMA BMA BMA 0.441558 0.846154
91 BMA BMA BMA BMA BMA BMA MAN 0.441558 0.846154
92 SMD 0.44 1
93 GLC GLC XYP 0.439024 0.868421
94 G3I 0.439024 0.6875
95 G2I 0.439024 0.6875
96 MDM 0.438356 0.921053
97 M13 0.438356 0.921053
98 GAL MBG 0.438356 0.921053
99 BGC BGC BGC BGC 0.432099 0.868421
100 BGC BGC BGC BGC BGC BGC BGC BGC 0.432099 0.868421
101 6UZ 0.423529 0.75
102 LMT 0.421687 0.73913
103 DMU 0.421687 0.73913
104 LMU 0.421687 0.73913
105 UMQ 0.421687 0.73913
106 OXZ BGC BGC 0.421687 0.622642
107 GLA GAL GAL 0.417722 0.868421
108 GLA GAL BGC 0.417722 0.868421
109 WZ1 0.415584 1
110 MMA 0.415385 0.842105
111 AMG 0.415385 0.842105
112 GYP 0.415385 0.842105
113 MBG 0.415385 0.842105
114 G2F BGC BGC BGC BGC BGC 0.414634 0.767442
115 GLC GLC XYS 0.411765 0.846154
116 WZ2 0.406977 1
117 MVP 0.405063 0.66
118 GLC GLC GLC GLC GLC GLC 0.404762 0.868421
119 SOR GLC GLC 0.4 0.846154
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AX7; Ligand: 4MU BGC BGC; Similar sites found: 3
This union binding pocket(no: 1) in the query (biounit: 4ax7.bio4) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5D3X 4IP 0.03092 0.40035 9.58084
2 2BOG MGL SGC BGC BGC 0.0000003111 0.60249 39.8601
3 1UOZ GLC SSG SSG SGC 0.00000001768 0.66493 40.6349
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