Receptor
PDB id Resolution Class Description Source Keywords
3D5Z 1.9 Å EC: 3.2.1.99 CRYSTAL STRUCTURE ANALYSIS OF 1,5-ALPHA-ARABINANASE CATALYTIC MUTANT (ABNBE201A) COMPLEXED TO ARABINOTRIOSE GEOBACILLUS STEAROTHERMOPHILUS ARABINANASE GLYCOSYL HYDROLASE BETA-PROPELLER GEOBACILLUSSTEAROTHERMOPHILUS
Ref.: CRYSTAL STRUCTURE OF AN INVERTING GH 43 1,5-ALPHA-L-ARABINANASE FROM GEOBACILLUS STEAROTHERMOPHILUS COMPLEXED WITH ITS SUBSTRATE BIOCHEM.J. V. 422 73 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:400;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
FUB AHR AHR A:402;
Valid;
none;
submit data
414.36 n/a O1C(O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3D5Z 1.9 Å EC: 3.2.1.99 CRYSTAL STRUCTURE ANALYSIS OF 1,5-ALPHA-ARABINANASE CATALYTIC MUTANT (ABNBE201A) COMPLEXED TO ARABINOTRIOSE GEOBACILLUS STEAROTHERMOPHILUS ARABINANASE GLYCOSYL HYDROLASE BETA-PROPELLER GEOBACILLUSSTEAROTHERMOPHILUS
Ref.: CRYSTAL STRUCTURE OF AN INVERTING GH 43 1,5-ALPHA-L-ARABINANASE FROM GEOBACILLUS STEAROTHERMOPHILUS COMPLEXED WITH ITS SUBSTRATE BIOCHEM.J. V. 422 73 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3D5Z - FUB AHR AHR n/a n/a
2 3D61 - FUB AHR n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3D5Z - FUB AHR AHR n/a n/a
2 3D61 - FUB AHR n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1GYE - AHR AHR AHR AHR AHR AHR n/a n/a
2 3D5Z - FUB AHR AHR n/a n/a
3 3D61 - FUB AHR n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FUB AHR AHR; Similar ligands found: 78
No: Ligand ECFP6 Tc MDL keys Tc
1 AHR AHR AHR 1 1
2 FUB AHR AHR 1 1
3 FUB AHR 0.923077 1
4 AHR AHR 0.923077 1
5 MAN MAN MAN 0.744681 0.857143
6 GLC GLC GLC 0.744681 0.857143
7 GLC GLC GLC GLC GLC BGC 0.744681 0.857143
8 GLC GLC GLC GLC BGC 0.744681 0.857143
9 BGC GLA 0.702128 0.857143
10 GLA GLC 0.702128 0.857143
11 MLB 0.702128 0.857143
12 MAN BMA 0.702128 0.857143
13 BMA GLA 0.702128 0.857143
14 GLA BGC 0.702128 0.857143
15 GLA BMA 0.702128 0.857143
16 LAK 0.702128 0.857143
17 GAL GAL 0.702128 0.857143
18 MAN MAN MAN MAN 0.583333 0.857143
19 MAN MAN BMA MAN 0.583333 0.857143
20 6LW AHR 0.568627 0.653061
21 GLC GLC GLC GLC 0.559322 0.857143
22 MAN MMA 0.557692 0.810811
23 GLC GLC GLC BGC 0.548387 0.857143
24 GLC GLC GLC GLC GLC GLC 0.540984 0.857143
25 M5S 0.52381 0.857143
26 MAN BMA MAN MAN MAN 0.52381 0.857143
27 MAN MAN MAN BMA MAN 0.478261 0.857143
28 BMA BMA GLA BMA BMA 0.469697 0.857143
29 MAN MMA MAN 0.460317 0.810811
30 Z6J 0.45 0.875
31 32O 0.45 0.875
32 FUB 0.45 0.875
33 RIB 0.45 0.875
34 AHR 0.45 0.875
35 AXR BXY BXY BXX 0.449275 0.914286
36 EDG AHR 0.446429 0.704545
37 RAF 0.439394 0.864865
38 FRU GLC GLA 0.439394 0.864865
39 MAN H1M MAN 0.42029 0.75
40 MAN MAN MAN BMA MAN MAN MAN 0.417722 0.810811
41 GLA GAL 0.410714 0.857143
42 BMA BMA 0.410714 0.857143
43 MAB 0.410714 0.857143
44 GLC GAL 0.410714 0.857143
45 GLA GLA 0.410714 0.857143
46 LBT 0.410714 0.857143
47 CBI 0.410714 0.857143
48 BGC GAL 0.410714 0.857143
49 LAT 0.410714 0.857143
50 BGC GLC 0.410714 0.857143
51 BGC BMA 0.410714 0.857143
52 MAL MAL 0.410714 0.833333
53 B2G 0.410714 0.857143
54 GLC BGC 0.410714 0.857143
55 N9S 0.410714 0.857143
56 BMA GAL 0.410714 0.857143
57 GAL BGC 0.410714 0.857143
58 CBK 0.410714 0.857143
59 MAL 0.410714 0.857143
60 GAL GLC 0.410714 0.857143
61 BMA BMA MAN 0.40678 0.833333
62 4CQ 0.40625 0.833333
63 WZ2 0.405797 0.75
64 NAG MAN MAN 0.405405 0.638298
65 NAG MAN BMA 0.405405 0.638298
66 NOJ BGC 0.403226 0.630435
67 DMJ MAN 0.403226 0.630435
68 SUC GLA 0.402778 0.864865
69 MAN 0.4 0.764706
70 WOO 0.4 0.764706
71 GXL 0.4 0.764706
72 GAL 0.4 0.764706
73 ALL 0.4 0.764706
74 GLA 0.4 0.764706
75 BGC 0.4 0.764706
76 GLC 0.4 0.764706
77 BMA 0.4 0.764706
78 GIV 0.4 0.764706
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3D5Z; Ligand: FUB AHR AHR; Similar sites found: 31
This union binding pocket(no: 1) in the query (biounit: 3d5z.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4QJP V1F 0.006061 0.41148 1.90114
2 2AWN ADP 0.007839 0.43083 1.91083
3 2W58 ADP 0.006723 0.42946 2.47525
4 4AG5 ADP 0.01024 0.42305 2.54777
5 4O8O AHR 0.0005186 0.45798 2.86624
6 3MAN BMA BMA MAN 0.01141 0.41331 2.98013
7 2AF6 FAD 0.02013 0.40486 3.10078
8 4N2R FUB 0.0005633 0.40821 3.18471
9 1JI0 ATP 0.02151 0.40389 3.33333
10 1GVE CIT 0.01177 0.42089 4.4586
11 4AK7 47N 0.01502 0.40331 4.77707
12 3WN0 FUB 0.001016 0.42951 5.02283
13 3AKI AH8 0.00001639 0.53184 5.09554
14 2WD7 VGD 0.01689 0.41185 5.59701
15 4UNR QZE 0.001358 0.43923 6.19048
16 3K3G MMU 0.0119 0.41452 6.36943
17 2WHX ADP 0.02236 0.40462 6.6879
18 1G6H ADP 0.01745 0.41309 7.00389
19 4BG4 ARG 0.02598 0.4018 7.32484
20 2VVG ADP 0.03177 0.40038 7.32484
21 4YMU ATP 0.0194 0.40191 8.33333
22 1Q8A HCS 0.01587 0.41296 8.9172
23 1MFA GLA MMA ABE 0.009916 0.42466 10.8333
24 3COB ADP 0.02804 0.40083 11.7834
25 1Y9G FRU 0.01277 0.41548 13.0573
26 5GLN XYS 0.001037 0.41258 13.3758
27 1PT2 SUC 0.01315 0.40214 14.6497
28 1K12 FUC 0.009658 0.41225 17.7215
29 2EXK XYS XYS 0.00007798 0.50075 29.2994
30 1W2T SUC GLA 0.01247 0.40324 32.8025
31 5JOX EDG 0.0002193 0.49833 39.8089
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