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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;
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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 40 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 38 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 29 families.
1 4U5I - BXP C10 H18 O9 C1[C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BXP; Similar ligands found: 51
No: Ligand ECFP6 Tc MDL keys Tc
1 XYP XYS 1 1
2 BXP 1 1
3 XYS XYP 1 1
4 XYP XYP XYP 0.904762 1
5 XYP XYP XYP XYP 0.904762 1
6 XYS XYP XYP 0.904762 1
7 XYP XYP XYP XYP XYP XYP XYP 0.904762 1
8 XYP XYP XYP XYP XYP XYP 0.904762 1
9 XYS XYS XYS XYS XYS 0.904762 1
10 XYP XYP XYS 0.904762 1
11 XYS XYS XYS XYS 0.904762 1
12 XYP XYS XYP 0.904762 1
13 XYP XYP XYP XYP XYP 0.904762 1
14 XYP XYP XYP XYS 0.904762 1
15 XYS XYS XYS 0.708333 0.969697
16 XYS XYP AHR XYP 0.603175 0.888889
17 XYP AHR XYP XYP 0.603175 0.888889
18 XYP XYP XYP AHR 0.603175 0.888889
19 XYS XYS 0.560976 0.939394
20 XYS XYS AZI 0.537037 0.653061
21 XYS XYP AHR 0.516129 0.888889
22 AHR XYS XYS 0.516129 0.888889
23 XYP XYP AHR 0.516129 0.888889
24 AHR XYP XYP 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 0.491525 0.711111
29 XDN XYP 0.471698 0.704545
30 XYP XIF 0.471698 0.659574
31 XIF XYP 0.471698 0.659574
32 XYP XDN 0.471698 0.704545
33 XYP XYP XYP GCV 0.441558 0.888889
34 GCV XYP XYP XYS 0.441558 0.888889
35 GCV XYP XYP XYP 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 XYP XYP 0.422222 0.828571
40 XIL 0.416667 0.680851
41 XYP LOX 0.416667 0.603774
42 XDL XYP 0.416667 0.680851
43 0MK 0.414634 0.84375
44 ARA 0.414634 0.84375
45 LXC 0.414634 0.84375
46 ARB 0.414634 0.84375
47 XYP 0.414634 0.84375
48 HSY 0.414634 0.84375
49 XYS 0.414634 0.84375
50 RIP 0.414634 0.84375
51 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 with APoc: 91
This union binding pocket(no: 1) in the query (biounit: 4u5i.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 2CER PGI 1.73697
2 4EK7 BGC 1.73697
3 2Y24 XYP XYP GCV XYP 1.82768
4 1VBR XYS XYP 1.82927
5 1R87 XYP XYP XYP 1.84697
6 1FH8 XYP XIF 1.92308
7 4IJP 1EH 1.95531
8 5NGL NOJ BGC 1.98511
9 3AI0 PNW 2.23325
10 4UFH GIF 2.23325
11 5M67 3D1 2.23325
12 5M67 NAD 2.23325
13 5M67 ADE 2.23325
14 3MDV CL6 2.23325
15 5Z4T BMA BMA 2.26537
16 1XPM CAA 2.27273
17 1XPK CAA 2.31959
18 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 2.38806
19 1S1D GP2 2.41692
20 5A8E XTK 2.53968
21 3ORK AGS 2.57235
22 2WXD E18 2.72953
23 2D24 XYS XYS XYS XYS XYS 2.72953
24 1O7Q UDP 2.76817
25 1O7Q GAL NAG 2.76817
26 4UTG ANP 2.89017
27 1UPF URF 3.125
28 4PBG BGP 3.22581
29 1UR1 XYS XYP AHR 3.43915
30 6I6R H62 3.72208
31 5YIF 8VR 3.72208
32 4FL0 PLP 3.72208
33 6AM8 PLT 3.78788
34 4PTX BGC 3.97022
35 5OKG BG6 3.97022
36 5OKG XYT 3.97022
37 2VC9 NOK 3.97022
38 3ZGJ RMN 4.04313
39 6F30 UD1 4.21836
40 1V0L XIF XYP 4.47284
41 5AYI BGC 4.71464
42 2NSX IFM 4.96278
43 3CMJ SRT 5.21092
44 2OYL IDC 5.21092
45 6C3C EJ1 5.21092
46 2X05 X05 5.21092
47 5AHS COA 5.23691
48 2FGL XYS XYS XYS 5.45906
49 2WQP WQP 5.45906
50 2CET PGI 5.7072
51 2WMH GAL FUC 5.7072
52 3WUG XYP 5.7508
53 3SUT OAN 5.95534
54 6GVD FDK 5.95534
55 5JKG 6LF 6.10932
56 3F5K CE5 6.45161
57 4JIE BMA 6.45161
58 4UTU LRY 6.55022
59 3VQ2 LP4 LP5 MYR DAO 6.94444
60 3H7R NAP 6.94864
61 1V08 NTZ 7.19603
62 1GT4 UNA 7.54717
63 5GNX BGC 7.94045
64 1B3X XYP XYP XYP 7.94702
65 1QM5 GLC GLC GLC PO4 SGC GLC 8.43672
66 5D4Y BXP 8.4507
67 3S5Y DGJ 8.54271
68 5L77 GUX 8.933
69 1P0Z FLC 9.16031
70 2BNJ XYP XYP AHR FER 9.24092
71 1KQF MGD 10.2041
72 5A5W GUO 10.2767
73 2E40 LGC 10.9181
74 3GNP SOG 10.9181
75 1QIN GIP 10.929
76 3PTQ NFG 11.1663
77 2E9L BGC 11.5139
78 2E9L OLA 11.5139
79 2E9L PLM 11.5139
80 3EMZ HXH 12.9909
81 2O9R TCB 14.6402
82 4IPN 1FT 14.9897
83 4M82 NGB 16.792
84 5A95 BGC BGC BGC 20.274
85 5I79 CTT 20.3947
86 3ZMR GLO BGC BGC XYS BGC XYS XYS 30.7692
87 5D9O BGC BGC BGC BGC 36.8272
88 4W8B GLC BGC BGC XYS BGC XYS XYS GAL 37.0466
89 5H4R CTT 37.3737
90 4YHG CT3 41.3882
91 2JEQ GAL BGC BGC BGC XYS BGC XYS 44.0506
Pocket No.: 2; Query (leader) PDB : 4U5I; Ligand: BXP; Similar sites found with APoc: 11
This union binding pocket(no: 2) in the query (biounit: 4u5i.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 1O2D NAP 1.61725
2 5D1R 56S 2.23325
3 1VKO NAD 2.23325
4 5DX9 T6P 2.53165
5 5HSS 64Z 2.69542
6 4L9Z OXL 3.24484
7 5AK0 8V1 3.47395
8 5VN0 FAD 3.97022
9 3HCN CHD 4.17827
10 2IHU TP9 6.45161
11 5EXK 5AD 11.1663
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