Receptor
PDB id Resolution Class Description Source Keywords
4U5I 2.5 Å EC: 3.2.1.4 COMPLEX STRUCTURE OF MUTANT CTCEL5E (E314A) WITH XYLOBIOSE CLOSTRIDIUM THERMOCELLUM ATCC 27405 BI-FUNCTIONAL CELLULASE/XYLANASE HYDROLASE
Ref.: BIOCHEMICAL CHARACTERIZATION AND STRUCTURAL ANALYSI BIFUNCTIONAL CELLULASE/XYLANASE FROM CLOSTRIDIUM THERMOCELLUM J.BIOL.CHEM. V. 290 5739 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BXP B:501;
A:501;
Valid;
Valid;
none;
none;
submit data
282.245 C10 H18 O9 C1[C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4U5I 2.5 Å EC: 3.2.1.4 COMPLEX STRUCTURE OF MUTANT CTCEL5E (E314A) WITH XYLOBIOSE CLOSTRIDIUM THERMOCELLUM ATCC 27405 BI-FUNCTIONAL CELLULASE/XYLANASE HYDROLASE
Ref.: BIOCHEMICAL CHARACTERIZATION AND STRUCTURAL ANALYSI BIFUNCTIONAL CELLULASE/XYLANASE FROM CLOSTRIDIUM THERMOCELLUM J.BIOL.CHEM. V. 290 5739 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 4U5I - BXP C10 H18 O9 C1[C@H]([C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 37 families.
1 4U5I - BXP C10 H18 O9 C1[C@H]([C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 4U5I - BXP C10 H18 O9 C1[C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BXP; Similar ligands found: 50
No: Ligand ECFP6 Tc MDL keys Tc
1 XYP XYP 1 1
2 XYS XYS 1 1
3 XYS XYP 1 1
4 BXP 1 1
5 XYP XYS 1 1
6 XYP XYP XYP XYP XYP XYP 0.904762 1
7 XYS XYP XYP 0.904762 1
8 XYP XYP XYP XYS 0.904762 1
9 XYS XYS XYS XYS 0.904762 1
10 XYS XYS XYS XYS XYS 0.904762 1
11 XYP XYP XYP XYP 0.904762 1
12 XYP XYS XYP 0.904762 1
13 XYP XYP XYS 0.904762 1
14 XYP XYP XYP 0.904762 1
15 XYP XYP XYP XYP XYP 0.904762 1
16 XYS XYS XYS 0.708333 0.969697
17 XYS XYP AHR XYP 0.603175 0.888889
18 XYP XYP XYP AHR 0.603175 0.888889
19 XYP AHR XYP XYP 0.603175 0.888889
20 XYS XYS AZI 0.537037 0.653061
21 XYP XYP AHR 0.516129 0.888889
22 AHR XYP XYP 0.516129 0.888889
23 XYS XYP AHR 0.516129 0.888889
24 AHR XYS XYS 0.516129 0.888889
25 AHR XYP XYP XYP 0.515152 0.888889
26 XYP XYP GCV XYP 0.513514 0.888889
27 AHR XYS XYP XYP XYP 0.5 0.888889
28 XYP XYP TRS 0.483333 0.744186
29 XYP XDN 0.471698 0.756098
30 XDN XYP 0.471698 0.756098
31 XIF XYP 0.462963 0.704545
32 XYP XIF 0.462963 0.704545
33 GCV XYP XYP XYS 0.441558 0.888889
34 GCV XYP XYP XYP 0.441558 0.888889
35 XYP XYP XYP GCV 0.441558 0.888889
36 XYS XYS NPO 0.439394 0.615385
37 GCV XYP XYP 0.438356 0.888889
38 ARW 0.422222 0.828571
39 XIL 0.416667 0.680851
40 XYP LOX 0.416667 0.603774
41 XDL XYP 0.416667 0.680851
42 XYP 0.414634 0.84375
43 HSY 0.414634 0.84375
44 ARB 0.414634 0.84375
45 ARA 0.414634 0.84375
46 0MK 0.414634 0.84375
47 LXC 0.414634 0.84375
48 XYS 0.414634 0.84375
49 RIP 0.414634 0.84375
50 GLC GLC XYP 0.409091 0.911765
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4U5I; Ligand: BXP; Similar sites found: 62
This union binding pocket(no: 1) in the query (biounit: 4u5i.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CER PGI 0.0007371 0.50348 1.73697
2 2Y24 XYP XYP GCV XYP 0.0008674 0.45923 1.82768
3 1VBR XYS XYP 0.004748 0.42076 1.82927
4 1R87 XYP XYP XYP 0.004662 0.43146 1.84697
5 1FH8 XYP XIF 0.002851 0.4309 1.92308
6 4IJP 1EH 0.01198 0.41689 1.95531
7 5NGL NOJ BGC 0.0001126 0.50825 1.98511
8 4UFH GIF 0.001445 0.4503 2.23325
9 5M67 3D1 0.04719 0.41714 2.23325
10 3AI0 PNW 0.0001391 0.41258 2.23325
11 3MDV CL6 0.01709 0.40155 2.23325
12 1XPM CAA 0.01856 0.41671 2.27273
13 1XPK CAA 0.02412 0.4103 2.31959
14 1S1D GP2 0.01294 0.41417 2.41692
15 5A8E XTK 0.01757 0.41674 2.53968
16 2D24 XYS XYS XYS XYS XYS 0.009883 0.42362 2.72953
17 4PBG BGP 0.00006015 0.52607 3.22581
18 1UR1 XYS XYP AHR 0.009841 0.42513 3.43915
19 4PTX BGC 0.0003418 0.49623 3.97022
20 2VC9 NOK 0.01033 0.40583 3.97022
21 3ZGJ RMN 0.005001 0.42235 4.04313
22 1V0L XIF XYP 0.003677 0.42852 4.47284
23 5AYI BGC 0.000445 0.47723 4.71464
24 2NSX IFM 0.001202 0.45555 4.96278
25 2NYR SVR 0.02918 0.40903 5.16605
26 3CMJ SRT 0.0002164 0.48527 5.21092
27 2X05 X05 0.02022 0.40195 5.21092
28 2FGL XYS XYS XYS 0.009543 0.40908 5.45906
29 2CET PGI 0.0006083 0.49941 5.7072
30 2WMH GAL FUC 0.01947 0.40868 5.7072
31 3SUT OAN 0.008731 0.42416 5.95534
32 5JKG 6LF 0.04985 0.40075 6.10932
33 3F5K CE5 0.0008975 0.49084 6.45161
34 4JIE BMA 0.0003922 0.47121 6.45161
35 3VQ2 LP4 LP5 MYR DAO 0.03585 0.42006 6.94444
36 3H7R NAP 0.03722 0.4015 6.94864
37 1V08 NTZ 0.0009543 0.47224 7.19603
38 5GNX BGC 0.0001814 0.49422 7.94045
39 1B3X XYP XYP XYP 0.007902 0.41623 7.94702
40 1QM5 GLC GLC GLC PO4 SGC GLC 0.02019 0.42185 8.43672
41 5D4Y BXP 0.007528 0.41079 8.4507
42 3S5Y DGJ 0.01084 0.40776 8.54271
43 1P0Z FLC 0.008235 0.41066 9.16031
44 2BNJ XYP XYP AHR FER 0.008842 0.42771 9.24092
45 1KQF MGD 0.02558 0.41653 10.2041
46 5A5W GUO 0.03022 0.41202 10.2767
47 2E40 LGC 0.0002105 0.49012 10.9181
48 3GNP SOG 0.0005947 0.48204 10.9181
49 3PTQ NFG 0.0006365 0.48216 11.1663
50 2E9L BGC 0.0002896 0.53405 11.5139
51 2E9L OLA 0.0005478 0.52033 11.5139
52 2E9L PLM 0.0005218 0.52033 11.5139
53 2O9R TCB 0.0003428 0.50094 14.6402
54 4M82 NGB 0.002068 0.46496 16.792
55 5A95 BGC BGC BGC 0.01848 0.45753 20.274
56 5I79 CTT 0.0008528 0.47813 20.3947
57 3ZMR GLO BGC BGC XYS BGC XYS XYS 0.00001161 0.56133 30.7692
58 5D9O BGC BGC BGC BGC 0.00002372 0.5935 36.8272
59 4W8B GLC BGC BGC XYS BGC XYS XYS GAL 0.00001932 0.55573 37.0466
60 5H4R CTT 0.0000002024 0.65158 37.3737
61 4YHG CT3 0.000001765 0.47977 41.3882
62 2JEQ GAL BGC BGC BGC XYS BGC XYS 0.000001647 0.62064 44.0506
Pocket No.: 2; Query (leader) PDB : 4U5I; Ligand: BXP; Similar sites found: 5
This union binding pocket(no: 2) in the query (biounit: 4u5i.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1O2D NAP 0.02497 0.40912 1.61725
2 5D1R 56S 0.004365 0.43833 2.23325
3 4L9Z OXL 0.03011 0.41058 3.24484
4 2XOD FMN 0.02022 0.40688 5.04202
5 5EXK 5AD 0.01563 0.40099 11.1663
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