Receptor
PDB id Resolution Class Description Source Keywords
3VOI 2 Å EC: 3.2.1.91 CCCEL6A CATALYTIC DOMAIN COMPLEXED WITH P-NITROPHENYL BETA-D CELLOTRIOSIDE COPRINOPSIS CINEREA SEVEN-STRANDED BETA-ALPHA BARREL GLYCOSIDE HYDROLASE FAMILYCELLOBIOHYDROLASE HYDROLASE
Ref.: COMPARISON OF THE STRUCTURAL CHANGES IN TWO CELLOBIOHYDROLASES, CCCEL6A AND CCCEL6C, FROM COPRI CINEREA - A TWEEZER-LIKE MOTION IN THE STRUCTURE OF FEBS J. V. 279 1871 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:501;
A:502;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
RCB A:503;
Valid;
none;
submit data
625.531 C24 H35 N O18 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3VOI 2 Å EC: 3.2.1.91 CCCEL6A CATALYTIC DOMAIN COMPLEXED WITH P-NITROPHENYL BETA-D CELLOTRIOSIDE COPRINOPSIS CINEREA SEVEN-STRANDED BETA-ALPHA BARREL GLYCOSIDE HYDROLASE FAMILYCELLOBIOHYDROLASE HYDROLASE
Ref.: COMPARISON OF THE STRUCTURAL CHANGES IN TWO CELLOBIOHYDROLASES, CCCEL6A AND CCCEL6C, FROM COPRI CINEREA - A TWEEZER-LIKE MOTION IN THE STRUCTURE OF FEBS J. V. 279 1871 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 3VOI - RCB C24 H35 N O18 c1cc(ccc1[....
2 3VOH - BGC BGC n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 3VOI - RCB C24 H35 N O18 c1cc(ccc1[....
2 3VOH - BGC BGC n/a n/a
3 5XCZ - GLC 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: RCB; Similar ligands found: 70
No: Ligand ECFP6 Tc MDL keys Tc
1 RCB 1 1
2 NPJ 0.967742 1
3 PNW 0.703125 0.962264
4 MBE 0.703125 0.962264
5 147 0.703125 0.962264
6 GLA NPO 0.703125 0.962264
7 NBZ GLA 0.703125 0.962264
8 PNA 0.703125 0.962264
9 PNG 0.703125 0.962264
10 KHP 0.65625 0.890909
11 A2G NPO GAL 0.585366 0.84127
12 NGB 0.584416 1
13 MBF NIN BMA BMA 0.563218 0.854839
14 BGC GLA GAL 0.553846 0.622642
15 BGC 4MU BGC BGC BGC 0.552941 0.6
16 BGC 4MU BGC 0.541176 0.6
17 NSQ 0.540541 0.710145
18 BDP NPO NDG BDP NDG 0.535354 0.828125
19 PNJ 0.534247 0.87931
20 MAN BMA BMA BMA BMA BMA BMA 0.514286 0.622642
21 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.514286 0.622642
22 GLC GLC GLC GLC BGC GLC GLC 0.514286 0.622642
23 6Y2 0.511364 0.828125
24 BDP NPO GNS BDP 0.51 0.702703
25 MGL GAL 0.507246 0.6
26 GAA 0.506667 0.944444
27 DCB 0.505747 0.854839
28 BDP NPO GNS BDP GNS BDP GNS 0.504951 0.716216
29 LEC 0.5 0.809524
30 6ZC 0.5 0.809524
31 LAM 0.494624 0.946429
32 XYS GLC GLC 0.4875 0.611111
33 BGC XGP 0.486486 0.666667
34 GLC GLC G6D ADH GLC GLC 0.47561 0.65
35 MAN BMA BMA 0.473684 0.6
36 JFZ 0.465753 0.814815
37 LAG 0.463415 0.6875
38 LEC NGA 0.461538 0.828125
39 XTG 0.45977 0.896552
40 GLC EDO GLC 0.459459 0.6
41 56N 0.457143 0.622642
42 BGC BGC BGC BGC BGC BGC BGC BGC 0.455696 0.622642
43 3XN 0.455556 0.8125
44 GAT 0.450704 0.690909
45 GAL PHB 0.445946 0.611111
46 BGC OXZ BGC 0.444444 0.655738
47 BDP NPO GNS IDS GNS BDP GNS 0.443478 0.716216
48 GPM GLC 0.441558 0.655172
49 C3G 0.441558 0.8
50 NFG BGC BGC XYS BGC XYS 0.439252 0.828125
51 3X8 0.434211 0.6
52 BMA BMA BMA BMA GLA 0.428571 0.622642
53 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.428571 0.622642
54 MBG GLA 0.422535 0.6
55 BGC GLC GLC GLC 0.416667 0.622642
56 GLC GLC GLC GLC GLC 0.416667 0.622642
57 GLO GLC GLC GLC 0.41573 0.6
58 BGC GAL NGA GAL 0.41573 0.606557
59 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.413043 0.6
60 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.413043 0.6
61 BGC BGC BGC BGC BGC XYS 0.413043 0.6
62 145 0.4125 0.927273
63 GLC BGC BGC 0.411765 0.6
64 NAG GAL BGC GAL 0.411111 0.606557
65 BMA BMA BMA BMA GLA BMA GLA 0.408602 0.618182
66 BGC ZZ1 BGC 0.408602 0.6
67 9PW 0.40566 0.712329
68 BGC GAL GLA 0.405063 0.622642
69 HNW 0.405063 0.618182
70 SOR GLC GLC 0.404762 0.611111
Similar Ligands (3D)
Ligand no: 1; Ligand: RCB; Similar ligands found: 1
No: Ligand Similarity coefficient
1 BGC BGC BGC BGC 0.8669
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3VOI; Ligand: RCB; 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: 3voi.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback