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Receptor
PDB id Resolution Class Description Source Keywords
1QK2 2 Å EC: 3.2.1.91 WILD TYPE CEL6A 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
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(C1C...
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: 114
No: Ligand ECFP6 Tc MDL keys Tc
1 MGL SGC GLC GLC 1 1
2 MGL SGC BGC BGC 1 1
3 BGC BGC SGC MGL 1 1
4 GTM BGC BGC 0.876923 1
5 GLC SGC SGC MGL 0.774648 1
6 GTM BGC BGC GDA 0.675325 0.808511
7 DR5 0.666667 0.921053
8 MMA MAN 0.666667 0.921053
9 TM6 0.653333 0.947368
10 BGC SGC BGC SGC BGC SGC BGC SGC 0.653333 0.947368
11 TM5 0.636364 0.947368
12 BGC BGC SSG PIH 0.576471 0.8
13 BGC SGC BGC SGC BGC SGC BGC SGC SGC 0.567901 0.947368
14 SGC BGC SGC GS1 0.560976 0.947368
15 BGC SGC SGC GTM 0.547945 1
16 GLC SSG SGC SGC MA3 0.547945 1
17 BGC SSG SSG SGC MA3 0.547945 1
18 LAT GLA 0.5 0.868421
19 VAM 0.493151 1
20 MA2 MA3 0.493151 0.9
21 GLA EGA 0.479452 0.871795
22 10M 0.46988 0.804348
23 GLC BGC BGC 0.465753 0.868421
24 MAN BMA BMA BMA BMA 0.465753 0.868421
25 BMA BMA BMA BMA BMA 0.465753 0.868421
26 GLC BGC BGC BGC 0.465753 0.868421
27 BMA MAN BMA 0.465753 0.868421
28 BGC BGC BGC 0.465753 0.868421
29 B4G 0.465753 0.868421
30 BGC BGC BGC GLC 0.465753 0.868421
31 BMA BMA BMA BMA BMA BMA 0.465753 0.868421
32 BGC BGC BGC BGC BGC 0.465753 0.868421
33 GLC GLC BGC 0.465753 0.868421
34 BGC GLC GLC 0.465753 0.868421
35 MAN MAN BMA BMA BMA BMA 0.465753 0.868421
36 MAN BMA BMA BMA BMA BMA 0.465753 0.868421
37 BGC BGC GLC 0.465753 0.868421
38 MT7 0.465753 0.868421
39 MLR 0.465753 0.868421
40 MAN BMA BMA 0.465753 0.868421
41 GLC BGC BGC BGC BGC 0.465753 0.868421
42 CTT 0.465753 0.868421
43 CEY 0.465753 0.868421
44 BGC BGC BGC BGC 0.465753 0.868421
45 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.465753 0.868421
46 BGC GLC GLC GLC GLC GLC GLC 0.465753 0.868421
47 BGC GLC GLC GLC 0.465753 0.868421
48 GAL GAL GAL 0.465753 0.868421
49 CE8 0.465753 0.868421
50 BGC GLC GLC GLC GLC 0.465753 0.868421
51 GLA GAL BGC 0.465753 0.868421
52 GLC BGC GLC 0.465753 0.868421
53 GLA GAL GLC 0.465753 0.868421
54 BMA BMA BMA 0.465753 0.868421
55 CE5 0.465753 0.868421
56 MTT 0.465753 0.868421
57 GLC BGC BGC BGC BGC BGC 0.465753 0.868421
58 GLC GAL GAL 0.465753 0.868421
59 BGC BGC BGC BGC BGC BGC 0.465753 0.868421
60 CEX 0.465753 0.868421
61 CTR 0.465753 0.868421
62 GLC GLC GLC GLC GLC 0.465753 0.868421
63 DXI 0.465753 0.868421
64 CE6 0.465753 0.868421
65 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.465753 0.868421
66 CT3 0.465753 0.868421
67 MBG A2G 0.4625 0.7
68 A2G MBG 0.4625 0.7
69 GLA MBG 0.457143 0.921053
70 MAL EDO 0.453333 0.825
71 LBT 0.450704 0.868421
72 N9S 0.450704 0.868421
73 BMA GAL 0.450704 0.868421
74 CBK 0.450704 0.868421
75 LAT 0.450704 0.868421
76 CBI 0.450704 0.868421
77 B2G 0.450704 0.868421
78 MAB 0.450704 0.868421
79 GAL BGC 0.450704 0.868421
80 BGC GAL 0.450704 0.868421
81 BGC BMA 0.450704 0.868421
82 GLA GLA 0.450704 0.868421
83 MAL 0.450704 0.868421
84 GLA GAL 0.450704 0.868421
85 GLC GAL 0.450704 0.868421
86 GLA GAL GLC NBU 0.45 0.790698
87 GLA GAL BGC 5VQ 0.448718 0.829268
88 SMD 0.44 1
89 G2I 0.439024 0.6875
90 G3I 0.439024 0.6875
91 GLC GLC XYP 0.439024 0.868421
92 MDM 0.438356 0.921053
93 M13 0.438356 0.921053
94 GAL MBG 0.438356 0.921053
95 BGC BGC BGC BGC BGC BGC BGC BGC 0.432099 0.868421
96 6UZ 0.423529 0.75
97 DMU 0.421687 0.73913
98 LMU 0.421687 0.73913
99 LMT 0.421687 0.73913
100 UMQ 0.421687 0.73913
101 OXZ BGC BGC 0.421687 0.622642
102 GLA GAL GAL 0.417722 0.868421
103 WZ1 0.415584 1
104 GYP 0.415385 0.842105
105 MBG 0.415385 0.842105
106 MMA 0.415385 0.842105
107 AMG 0.415385 0.842105
108 G2F BGC BGC BGC BGC BGC 0.414634 0.767442
109 GLC GLC XYS 0.411765 0.846154
110 BGC BGC BGC FRU 0.409639 0.767442
111 WZ2 0.406977 1
112 BQZ 0.405797 0.789474
113 MVP 0.405063 0.66
114 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 with APoc: 7
This union binding pocket(no: 1) in the query (biounit: 4ax7.bio4) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5XFV FMN 2.09581
2 3BGD PM6 2.30769
3 5GLN XYP XYP XYP 2.32558
4 1WLJ U5P 3.7037
5 5D3X 4IP 9.58084
6 2BOG MGL SGC BGC BGC 39.8601
7 1UOZ GLC SSG SSG SGC 40.6349
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