Receptor
PDB id Resolution Class Description Source Keywords
3A72 1.04 Å EC: 3.2.1.55 HIGH RESOLUTION STRUCTURE OF PENICILLIUM CHRYSOGENUM ALPHA-L ARABINANASE COMPLEXED WITH ARABINOBIOSE PENICILLIUM CHRYSOGENUM ARABINASE GLYCOSYL HYDROLASE HYDROLASE
Ref.: HIGH-RESOLUTION STRUCTURE OF EXO-ARABINANASE FROM PENICILLIUM CHRYSOGENUM ACTA CRYSTALLOGR.,SECT.D V. 67 415 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AHR AHR B:1;
 Valid;
 none;
 submit data
282.245 n/a O(CC1...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3A72 1.04 Å EC: 3.2.1.55 HIGH RESOLUTION STRUCTURE OF PENICILLIUM CHRYSOGENUM ALPHA-L ARABINANASE COMPLEXED WITH ARABINOBIOSE PENICILLIUM CHRYSOGENUM ARABINASE GLYCOSYL HYDROLASE HYDROLASE
Ref.: HIGH-RESOLUTION STRUCTURE OF EXO-ARABINANASE FROM PENICILLIUM CHRYSOGENUM ACTA CRYSTALLOGR.,SECT.D V. 67 415 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 3A72 - AHR 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 3A72 - AHR 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 2W5O - AHR AHR n/a n/a
2 2YDP - EDG AHR n/a n/a
3 2YDT - EDG AHR n/a n/a
4 5M1Z Ki = 66 uM 6LW AHR n/a n/a
5 3A72 - AHR AHR n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AHR AHR; Similar ligands found: 57
No: Ligand ECFP6 Tc MDL keys Tc
1 AHR AHR 1 1
2 AHR AHR AHR AHR AHR AHR 0.923077 1
3 AHR AHR AHR AHR 0.923077 1
4 AHR AHR AHR AHR AHR 0.923077 1
5 BGC GLC GLC GLC GLC 0.717391 0.857143
6 BGC GLC GLC GLC GLC GLC 0.717391 0.857143
7 6LW AHR 0.604167 0.653061
8 AHR AHR AHR 0.576923 0.939394
9 BGC GLC GLC 0.561404 0.857143
10 MMA MAN 0.56 0.810811
11 BMA MAN MAN 0.553571 0.857143
12 GLC GLC GLC GLC GLC 0.52459 0.857143
13 BGC GLC GLC GLC 0.52459 0.857143
14 BDR 0.486486 0.875
15 RIB 0.486486 0.875
16 32O 0.486486 0.875
17 Z6J 0.486486 0.875
18 FUB 0.486486 0.875
19 AHR 0.486486 0.875
20 BGC BGC BGC BGC 0.484375 0.857143
21 EDG AHR 0.480769 0.673913
22 GAL NAG 0.47541 0.638298
23 BMA BMA BMA BMA GLA 0.46875 0.857143
24 GLC GLC GLC 0.460317 0.810811
25 MMA MAN MAN 0.459016 0.810811
26 Z9N GLC 0.45614 0.864865
27 MAN MAN MAN 0.447761 0.833333
28 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.446154 0.857143
29 FRU GLC GLA 0.4375 0.864865
30 MAN MAN BMA 0.435484 0.810811
31 GLC FRU GLA GLA 0.430769 0.864865
32 GLC FRU GLA GLA GLA 0.430769 0.864865
33 GIV 0.428571 0.764706
34 BGC GAL 0.428571 0.764706
35 GAL 0.428571 0.764706
36 BGC 0.428571 0.764706
37 GLA 0.428571 0.764706
38 ALL 0.428571 0.764706
39 GXL 0.428571 0.764706
40 WOO 0.428571 0.764706
41 GAL GAL 0.428571 0.764706
42 GLC 0.428571 0.764706
43 BMA 0.428571 0.764706
44 GLC GLC 0.428571 0.764706
45 MAN 0.428571 0.764706
46 BMA MAN MAN MAN 0.426471 0.789474
47 MAN MAN MAN MAN MAN MAN MAN 0.424658 0.857143
48 H1M MAN MAN 0.41791 0.75
49 AHR FUB 0.408163 1
50 AFO 0.407407 0.756098
51 NOJ BGC 0.40678 0.604167
52 RP5 0.404255 0.690476
53 HSX 0.404255 0.690476
54 ABF 0.404255 0.690476
55 RGG 0.403846 0.8
56 GLC FRU GLA 0.4 0.864865
57 IFM MAN 0.4 0.617021
Similar Ligands (3D)
Ligand no: 1; Ligand: AHR AHR; Similar ligands found: 111
No: Ligand Similarity coefficient
1 FUB AHR 0.9524
2 38E 0.9119
3 3Q0 0.9078
4 F18 0.9072
5 ON1 0.9056
6 STL 0.9028
7 LI4 0.8996
8 5P7 0.8959
9 NX1 0.8958
10 NXY 0.8954
11 XYP XYP 0.8943
12 IEE 0.8934
13 7FZ 0.8928
14 TOP 0.8909
15 KUP 0.8897
16 KHP 0.8895
17 P2L 0.8894
18 NAR 0.8889
19 8KW 0.8888
20 6FX 0.8878
21 LU2 0.8864
22 MT6 0.8862
23 4VT 0.8857
24 DMB 0.8854
25 2M7 0.8848
26 1V8 0.8839
27 6H2 0.8827
28 6BK 0.8826
29 T21 0.8812
30 XYS XYS 0.8807
31 DE7 0.8806
32 AOY 0.8796
33 CMG 0.8793
34 20D 0.8792
35 ZRK 0.8790
36 IMK 0.8789
37 AEY 0.8785
38 DGO Z61 0.8785
39 553 0.8784
40 ZRL 0.8780
41 FY8 0.8775
42 U14 0.8765
43 WCU 0.8765
44 XYP XYS 0.8756
45 V15 0.8756
46 RE4 0.8752
47 D8B 0.8752
48 DS8 0.8750
49 Q2S 0.8745
50 LJ1 0.8739
51 4RG 0.8737
52 Q92 0.8726
53 BVB 0.8716
54 7LU 0.8716
55 LZ7 0.8716
56 MJW 0.8716
57 EAT 0.8715
58 50Q 0.8713
59 5WK 0.8711
60 JCQ 0.8710
61 I0D 0.8707
62 7G2 0.8707
63 H35 0.8706
64 L2K 0.8704
65 NAB 0.8702
66 NW1 0.8701
67 28A 0.8701
68 LJ2 0.8697
69 MGI 0.8690
70 MHB 0.8690
71 OJD 0.8687
72 A51 0.8687
73 XYS XYP 0.8683
74 XDL XYP 0.8670
75 2J5 0.8658
76 EMU 0.8657
77 0XR 0.8656
78 U13 0.8654
79 94M 0.8652
80 OUA 0.8651
81 NQ7 0.8650
82 6DQ 0.8650
83 UN4 0.8644
84 IPJ 0.8642
85 QC1 0.8633
86 PJK 0.8633
87 C4E 0.8630
88 XYP XDN 0.8629
89 GNK 0.8625
90 3IP 0.8618
91 47V 0.8618
92 BXS 0.8616
93 NX5 0.8591
94 ZEZ 0.8589
95 AJ4 0.8581
96 ZYC 0.8581
97 QS4 0.8576
98 G30 0.8576
99 CDX 0.8575
100 LFK 0.8572
101 PE2 0.8571
102 5ER 0.8570
103 RE2 0.8567
104 3JC 0.8563
105 6F3 0.8559
106 DTK 0.8548
107 NE2 0.8543
108 5S9 0.8542
109 0X2 0.8530
110 JFZ 0.8529
111 C1E 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3A72; Ligand: AHR AHR; 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: 3a72.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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