Receptor
PDB id Resolution Class Description Source Keywords
2VRQ 2 Å EC: 3.2.1.55 STRUCTURE OF AN INACTIVE MUTANT OF ARABINOFURANOSIDASE FROM THERMOBACILLUS XYLANILYTICUS IN COMPLEX WITH A P ENTASACCHARIDE THERMOBACILLUS XYLANILYTICUS HYDROLASE GLYCOSIDASE
Ref.: THE STRUCTURE OF THE COMPLEX BETWEEN A BRANCHED PENTASACCHARIDE AND THERMOBACILLUS XYLANILYTICUS GH ARABINOFURANOSIDASE REVEALS XYLAN-BINDING DETERMINA INDUCED FIT. BIOCHEMISTRY V. 47 7441 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 B:1497;
C:1497;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
XYP XYP AHR C:1498;
Valid;
none;
submit data
414.36 n/a O(C1O...
XYP XYP XYP AHR A:1497;
B:1498;
Valid;
Valid;
none;
none;
submit data
546.475 n/a O(C1O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2VRQ 2 Å EC: 3.2.1.55 STRUCTURE OF AN INACTIVE MUTANT OF ARABINOFURANOSIDASE FROM THERMOBACILLUS XYLANILYTICUS IN COMPLEX WITH A P ENTASACCHARIDE THERMOBACILLUS XYLANILYTICUS HYDROLASE GLYCOSIDASE
Ref.: THE STRUCTURE OF THE COMPLEX BETWEEN A BRANCHED PENTASACCHARIDE AND THERMOBACILLUS XYLANILYTICUS GH ARABINOFURANOSIDASE REVEALS XYLAN-BINDING DETERMINA INDUCED FIT. BIOCHEMISTRY V. 47 7441 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 2VRQ - XYP XYP AHR n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 2VRQ - XYP XYP AHR n/a n/a
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2VRQ - XYP XYP AHR n/a n/a
2 3UG5 - XYP C5 H10 O5 C1[C@H]([C....
3 3UG4 - AHR C5 H10 O5 C([C@H]1[C....
4 1QW8 - KHO C10 H18 O9 C1[C@H]([C....
5 1QW9 - KHP C11 H13 N O7 c1cc(ccc1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XYP XYP AHR; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 XYS XYP AHR 1 1
2 AHR XYP XYP 1 1
3 XYP XYP AHR 1 1
4 XYP AHR XYP XYP 0.7 1
5 XYS XYP AHR XYP 0.7 1
6 XYP XYP XYP AHR 0.7 1
7 AHR XYS XYS 0.671642 1
8 AHR XYP XYP XYP 0.638889 1
9 KHO 0.590164 0.972222
10 GLC GLC XYP 0.585714 0.916667
11 AHR XYS XYP XYP XYP 0.56 1
12 XYP XYP 0.516129 0.888889
13 XYP XYS 0.516129 0.888889
14 BXP 0.516129 0.888889
15 XYS XYP 0.516129 0.888889
16 XYS XYS 0.516129 0.888889
17 XYP XYP AHR FER 0.504951 0.795455
18 XYP XYP XYP XYP XYP 0.484848 0.888889
19 XYS XYP XYP 0.484848 0.888889
20 XYS XYS XYS XYS 0.484848 0.888889
21 XYP XYP XYP 0.484848 0.888889
22 XYP XYP XYS 0.484848 0.888889
23 XYP XYP XYP XYP XYP XYP 0.484848 0.888889
24 XYS XYS XYS XYS XYS 0.484848 0.888889
25 XYP XYP XYP XYS 0.484848 0.888889
26 XYP XYP XYP XYP 0.484848 0.888889
27 XYP XYS XYP 0.484848 0.888889
28 XYS XYS XYS 0.408451 0.864865
Ligand no: 2; Ligand: XYP XYP XYP AHR; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 XYP AHR XYP XYP 1 1
2 XYS XYP AHR XYP 1 1
3 XYP XYP XYP AHR 1 1
4 AHR XYS XYP XYP XYP 0.771429 1
5 XYP XYP AHR 0.7 1
6 XYS XYP AHR 0.7 1
7 AHR XYP XYP 0.7 1
8 AHR XYP XYP XYP 0.689189 1
9 AHR XYS XYS 0.676056 1
10 XYP XYS 0.603175 0.888889
11 BXP 0.603175 0.888889
12 XYS XYP 0.603175 0.888889
13 XYS XYS 0.603175 0.888889
14 XYP XYP 0.603175 0.888889
15 XYP XYP XYS 0.590909 0.888889
16 XYS XYS XYS XYS XYS 0.590909 0.888889
17 XYP XYP XYP XYP XYP XYP 0.590909 0.888889
18 XYS XYP XYP 0.590909 0.888889
19 XYP XYP XYP XYP XYP 0.590909 0.888889
20 XYP XYP XYP 0.590909 0.888889
21 XYP XYP XYP XYP 0.590909 0.888889
22 XYP XYP XYP XYS 0.590909 0.888889
23 XYP XYS XYP 0.590909 0.888889
24 XYS XYS XYS XYS 0.590909 0.888889
25 GLC GLC XYP 0.552632 0.916667
26 XYP XYP XYP FX3 0.542056 0.795455
27 XYS XYS XYS 0.486111 0.864865
28 XYP XYP GCV XYP 0.473118 0.8
29 KHO 0.444444 0.972222
30 GCV XYP XYP XYS 0.431579 0.8
31 GCV XYP XYP XYP 0.431579 0.8
32 XYP XYP XYP GCV 0.431579 0.8
33 XLM 0.428571 0.894737
34 GCV XYP XYP 0.413043 0.8
35 XYP XYP AHR FER 0.40708 0.795455
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2VRQ; Ligand: XYP XYP AHR; Similar sites found: 54
This union binding pocket(no: 1) in the query (biounit: 2vrq.bio3) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3GNP SOG 0.00421 0.40856 1.02459
2 3PTQ NFG 0.001285 0.43585 1.20968
3 3AI0 PNW 0.002589 0.42665 1.23203
4 1Y7I SAL 0.0008919 0.41504 1.49254
5 3W8X FAD 0.0303 0.4062 1.49573
6 4S00 AKR 0.01032 0.4163 1.566
7 4YZT BGC BGC BGC BGC 0.003912 0.42741 1.81452
8 1U1J MET 0.01905 0.40013 1.81452
9 2Y24 XYP XYP GCV XYP 0.005514 0.43 1.82768
10 4QJP V1F 0.01416 0.40162 1.90114
11 1EB9 HBA 0.002757 0.42989 1.9084
12 2E40 LGC 0.003572 0.44099 1.93548
13 2CER PGI 0.012 0.41176 2.04499
14 3CMJ SRT 0.008026 0.41639 2.15054
15 5O4J PJL 0.01604 0.4093 2.18978
16 5O4J 9KH 0.01759 0.40846 2.18978
17 5O4J SAH 0.01759 0.40846 2.18978
18 4CD6 IFM BMA 0.003759 0.43837 2.8125
19 1V08 NTZ 0.005263 0.4108 2.82258
20 5JNN 6LM 0.01391 0.40047 3.15789
21 5D9O BGC BGC BGC BGC 0.006072 0.43291 3.39943
22 4UCF GLA 0.01148 0.40508 3.42742
23 5L77 GUX 0.002077 0.41525 3.62903
24 4Q0L V14 0.01073 0.40868 3.80228
25 4D1J DGJ 0.001405 0.4631 3.83065
26 2NSX IFM 0.002429 0.43245 3.83065
27 1UZ4 IFL 0.01308 0.41308 3.86364
28 4PTX BGC 0.009961 0.40006 3.9823
29 5G5G MCN 0.0137 0.41583 4.03226
30 2E0P CTT 0.0009138 0.45218 4.23387
31 3F5K CE5 0.004621 0.42861 4.3659
32 2JEQ GAL BGC BGC BGC XYS BGC XYS 0.006153 0.4057 4.43548
33 5NGL NOJ BGC 0.01426 0.40473 4.45344
34 3IU9 T07 0.02282 0.40607 4.51389
35 2CET PGI 0.002521 0.43627 4.70085
36 4YHG CT3 0.004469 0.41589 4.88432
37 4PBG BGP 0.004859 0.42768 5.34188
38 2VOT NHV 0.003348 0.42158 5.44355
39 5MGD GLC GAL GAL 0.006497 0.41234 5.64516
40 3TTY GLA 0.01385 0.40537 5.64516
41 4JIE BMA 0.0109 0.41238 6.25
42 5L9Z GUX 0.000708 0.45803 6.49351
43 1QV1 CZH 0.00831 0.41667 6.66667
44 1XC6 GAL 0.0133 0.40201 7.45968
45 1P0Z FLC 0.01013 0.41785 7.63359
46 2WK2 SN5 SN5 0.0117 0.42587 7.8629
47 2WK2 SN5 SN5 NGT 0.0117 0.42587 7.8629
48 3WG3 A2G GAL NAG FUC 0.0204 0.40269 7.86517
49 1U8X G6P 0.01815 0.40589 8.05085
50 5H4R CTT 0.001298 0.45025 8.08081
51 1WKM MET 0.009945 0.4171 8.13559
52 3AYS CT3 0.0007688 0.42213 8.24468
53 3ZQ9 NOY BGC 0.001924 0.40825 8.46774
54 3II1 BGC 0.000003232 0.57529 9.47581
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